diff --git a/Mechanisms/C3MechLite/1_000atm/Make.package b/Mechanisms/C3MechLite/1_000atm/Make.package new file mode 100644 index 000000000..373b3baea --- /dev/null +++ b/Mechanisms/C3MechLite/1_000atm/Make.package @@ -0,0 +1 @@ +CEXE_sources+=mechanism.cpp \ No newline at end of file diff --git a/Mechanisms/C3MechLite/1_000atm/mechanism.H b/Mechanisms/C3MechLite/1_000atm/mechanism.H new file mode 100644 index 000000000..433b36b76 --- /dev/null +++ b/Mechanisms/C3MechLite/1_000atm/mechanism.H @@ -0,0 +1,95516 @@ +#ifndef MECHANISM_H +#define MECHANISM_H + +#include +#include + +/* Elements +0 C +1 H +2 N +3 O +4 Ar +5 He +*/ + +// Species +#define HE_ID 0 +#define H2_ID 1 +#define H_ID 2 +#define O_ID 3 +#define OH_ID 4 +#define H2O_ID 5 +#define O2_ID 6 +#define N2_ID 7 +#define AR_ID 8 +#define H2O2_ID 9 +#define HO2_ID 10 +#define NH3_ID 11 +#define NH2_ID 12 +#define NO2_ID 13 +#define HONO_ID 14 +#define NH_ID 15 +#define N_ID 16 +#define HNO_ID 17 +#define NO_ID 18 +#define H2NO_ID 19 +#define NNH_ID 20 +#define N2O_ID 21 +#define N2H2_ID 22 +#define N2H3_ID 23 +#define N2H4_ID 24 +#define CO2_ID 25 +#define CO_ID 26 +#define CH4_ID 27 +#define CH3_ID 28 +#define CH3O2_ID 29 +#define CH3O2H_ID 30 +#define CH2_ID 31 +#define HCO_ID 32 +#define CH2O_ID 33 +#define C2H4_ID 34 +#define CH3O_ID 35 +#define CH2O2H_ID 36 +#define CH3OH_ID 37 +#define C2H5_ID 38 +#define C2H6_ID 39 +#define C2H3_ID 40 +#define CH2CHO_ID 41 +#define CH2CO_ID 42 +#define C2H2_ID 43 +#define CH2OH_ID 44 +#define C2H5O2_ID 45 +#define C2H5O2H_ID 46 +#define C2H5O_ID 47 +#define CH3CHO_ID 48 +#define HCCO_ID 49 +#define C3H8_ID 50 +#define NC3H7_ID 51 +#define H2CN_ID 52 +#define CH3NO2_ID 53 +#define NC3H7O2_ID 54 +#define IC3H7_ID 55 +#define C3H6_ID 56 +#define C3H6OOH13_ID 57 +#define C3H6OOH13O2_ID 58 +#define OCHCH2CH2O_ID 59 +#define C3KET13_ID 60 + +#define NUM_GAS_ELEMENTS 6 // Elements in the homogeneous phase +#define NUM_GAS_SPECIES 61 // Species in the homogeneous phase +#define NUM_GAS_REACTIONS 518 // Reactions in the homogeneous phase + +#define SITE_DENSITY 0.000000E+00 // mol/cm^2 + +#define NUM_SURFACE_ELEMENTS 0 // Additional elements in heterogeneous phase +#define NUM_SURFACE_SPECIES 0 // Species in the heterogeneous phase +#define NUM_SURFACE_REACTIONS 0 // Reactions in the heterogeneous phase + +#define NUM_ELEMENTS (NUM_GAS_ELEMENTS + NUM_SURFACE_ELEMENTS) +#define NUM_SPECIES (NUM_GAS_SPECIES + NUM_SURFACE_SPECIES) +#define NUM_REACTIONS (NUM_GAS_REACTIONS + NUM_SURFACE_REACTIONS) + +#define NUM_IONS 0 + +#define NUM_FIT 4 + +// ALWAYS on CPU stuff -- can have different def depending on if we are CPU or +// GPU based. Defined in mechanism.cpp +void atomicWeight(amrex::Real* awt); +// MISC +void CKAWT(amrex::Real* awt); +void CKNCF(int* ncf); +void CKSYME_STR(amrex::Vector& ename); +void CKSYMS_STR(amrex::Vector& kname); +void GET_RMAP(int* _rmap); +void CKINU(const int i, int& nspec, int* ki, int* nu); +void CKKFKR( + const amrex::Real P, + const amrex::Real T, + const amrex::Real* x, + amrex::Real* q_f, + amrex::Real* q_r); +void progressRateFR( + amrex::Real* q_f, amrex::Real* q_r, amrex::Real* sc, amrex::Real T); +// SPARSE INFORMATION +void SPARSITY_INFO(int* nJdata, const int* consP, int NCELLS); +void SPARSITY_INFO_SYST(int* nJdata, const int* consP, int NCELLS); +void SPARSITY_INFO_SYST_SIMPLIFIED(int* nJdata, const int* consP); +void +SPARSITY_PREPROC_CSC(int* rowVals, int* colPtrs, const int* consP, int NCELLS); +void SPARSITY_PREPROC_CSR( + int* colVals, int* rowPtrs, const int* consP, int NCELLS, int base); +void SPARSITY_PREPROC_SYST_CSR( + int* colVals, int* rowPtrs, const int* consP, int NCELLS, int base); +void SPARSITY_PREPROC_SYST_SIMPLIFIED_CSC( + int* rowVals, int* colPtrs, int* indx, const int* consP); +void SPARSITY_PREPROC_SYST_SIMPLIFIED_CSR( + int* colVals, int* rowPtr, const int* consP, int base); + +// A few mechanism parameters +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKINDX(int& mm, int& kk, int& ii, int& nfit) +{ + mm = 6; + kk = 61; + ii = 518; + nfit = -1; // Why do you need this anyway ? +} + +// inverse molecular weights +#ifdef AMREX_USE_GPU +AMREX_GPU_CONSTANT const amrex::Real global_imw[61] = { + 2.4983748071879239e-01, // HE + 4.9603174603174605e-01, // H2 + 9.9206349206349209e-01, // H + 6.2503906494155881e-02, // O + 5.8799317927912029e-02, // OH + 5.5509297807382736e-02, // H2O + 3.1251953247077940e-02, // O2 + 3.5696437495537948e-02, // N2 + 2.5031289111389236e-02, // AR + 2.9399658963956014e-02, // H2O2 + 3.0297521662727988e-02, // HO2 + 5.8716458223239981e-02, // NH3 + 6.2410285215003435e-02, // NH2 + 2.1736767742636668e-02, // NO2 + 2.1270712356156806e-02, // HONO + 6.6600066600066593e-02, // NH + 7.1392874991075897e-02, // N + 3.2243502934158765e-02, // HNO + 3.3326667999733384e-02, // NO + 3.1228530385360068e-02, // H2NO + 3.4456619116532285e-02, // NNH + 2.2720559834594325e-02, // N2O + 3.3300033300033297e-02, // N2H2 + 3.2218570784200012e-02, // N2H3 + 3.1205142607501717e-02, // N2H4 + 2.2722624917630486e-02, // CO2 + 3.5701535166012141e-02, // CO + 6.2332481456086768e-02, // CH4 + 6.6511473229132020e-02, // CH3 + 2.1261667339952800e-02, // CH3O2 + 2.0815553381486648e-02, // CH3O2H + 7.1291081485706148e-02, // CH2 + 3.4461368805568958e-02, // HCO + 3.3304469459801506e-02, // CH2O + 3.5645540742853074e-02, // C2H4 + 3.2222723464587225e-02, // CH3O + 2.1261667339952800e-02, // CH2O2H + 3.1209038137444602e-02, // CH3OH + 3.4409194136673323e-02, // C2H5 + 3.3255736614566010e-02, // C2H6 + 3.6974044220956889e-02, // C2H3 + 2.3231501916598906e-02, // CH2CHO + 2.3788567214596667e-02, // CH2CO + 3.8405407481373381e-02, // C2H2 + 3.2222723464587225e-02, // CH2OH + 1.6377333770062234e-02, // C2H5O2 + 1.6111361732293612e-02, // C2H5O2H + 2.2192139544173452e-02, // C2H5O + 2.2699929630218149e-02, // CH3CHO + 2.4373004460259820e-02, // HCCO + 2.2677279633535160e-02, // C3H8 + 2.3207779247603796e-02, // NC3H7 + 3.5670970963829637e-02, // H2CN + 1.6382699868938401e-02, // CH3NO2 + 1.3317884587212166e-02, // NC3H7O2 + 2.3207779247603796e-02, // IC3H7 + 2.3763693828568713e-02, // C3H6 + 1.3317884587212166e-02, // C3H6OOH1-3 + 9.3383760564037903e-03, // C3H6OOH1-3O2 + 1.3685319757496135e-02, // OCHCH2CH2O + 1.1101489819933835e-02, // C3KET13 +}; +#endif +const amrex::Real h_global_imw[61] = { + 2.4983748071879239e-01, // HE + 4.9603174603174605e-01, // H2 + 9.9206349206349209e-01, // H + 6.2503906494155881e-02, // O + 5.8799317927912029e-02, // OH + 5.5509297807382736e-02, // H2O + 3.1251953247077940e-02, // O2 + 3.5696437495537948e-02, // N2 + 2.5031289111389236e-02, // AR + 2.9399658963956014e-02, // H2O2 + 3.0297521662727988e-02, // HO2 + 5.8716458223239981e-02, // NH3 + 6.2410285215003435e-02, // NH2 + 2.1736767742636668e-02, // NO2 + 2.1270712356156806e-02, // HONO + 6.6600066600066593e-02, // NH + 7.1392874991075897e-02, // N + 3.2243502934158765e-02, // HNO + 3.3326667999733384e-02, // NO + 3.1228530385360068e-02, // H2NO + 3.4456619116532285e-02, // NNH + 2.2720559834594325e-02, // N2O + 3.3300033300033297e-02, // N2H2 + 3.2218570784200012e-02, // N2H3 + 3.1205142607501717e-02, // N2H4 + 2.2722624917630486e-02, // CO2 + 3.5701535166012141e-02, // CO + 6.2332481456086768e-02, // CH4 + 6.6511473229132020e-02, // CH3 + 2.1261667339952800e-02, // CH3O2 + 2.0815553381486648e-02, // CH3O2H + 7.1291081485706148e-02, // CH2 + 3.4461368805568958e-02, // HCO + 3.3304469459801506e-02, // CH2O + 3.5645540742853074e-02, // C2H4 + 3.2222723464587225e-02, // CH3O + 2.1261667339952800e-02, // CH2O2H + 3.1209038137444602e-02, // CH3OH + 3.4409194136673323e-02, // C2H5 + 3.3255736614566010e-02, // C2H6 + 3.6974044220956889e-02, // C2H3 + 2.3231501916598906e-02, // CH2CHO + 2.3788567214596667e-02, // CH2CO + 3.8405407481373381e-02, // C2H2 + 3.2222723464587225e-02, // CH2OH + 1.6377333770062234e-02, // C2H5O2 + 1.6111361732293612e-02, // C2H5O2H + 2.2192139544173452e-02, // C2H5O + 2.2699929630218149e-02, // CH3CHO + 2.4373004460259820e-02, // HCCO + 2.2677279633535160e-02, // C3H8 + 2.3207779247603796e-02, // NC3H7 + 3.5670970963829637e-02, // H2CN + 1.6382699868938401e-02, // CH3NO2 + 1.3317884587212166e-02, // NC3H7O2 + 2.3207779247603796e-02, // IC3H7 + 2.3763693828568713e-02, // C3H6 + 1.3317884587212166e-02, // C3H6OOH1-3 + 9.3383760564037903e-03, // C3H6OOH1-3O2 + 1.3685319757496135e-02, // OCHCH2CH2O + 1.1101489819933835e-02, // C3KET13 +}; + +// molecular weights +#ifdef AMREX_USE_GPU +AMREX_GPU_CONSTANT const amrex::Real global_mw[61] = { + 4.0026020000000004e+00, // HE + 2.0160000000000000e+00, // H2 + 1.0080000000000000e+00, // H + 1.5999000000000001e+01, // O + 1.7007000000000001e+01, // OH + 1.8015000000000001e+01, // H2O + 3.1998000000000001e+01, // O2 + 2.8013999999999999e+01, // N2 + 3.9950000000000003e+01, // AR + 3.4014000000000003e+01, // H2O2 + 3.3006000000000000e+01, // HO2 + 1.7030999999999999e+01, // NH3 + 1.6023000000000000e+01, // NH2 + 4.6005000000000003e+01, // NO2 + 4.7013000000000005e+01, // HONO + 1.5015000000000001e+01, // NH + 1.4007000000000000e+01, // N + 3.1014000000000003e+01, // HNO + 3.0006000000000000e+01, // NO + 3.2021999999999998e+01, // H2NO + 2.9021999999999998e+01, // NNH + 4.4012999999999998e+01, // N2O + 3.0030000000000001e+01, // N2H2 + 3.1038000000000000e+01, // N2H3 + 3.2045999999999999e+01, // N2H4 + 4.4009000000000000e+01, // CO2 + 2.8009999999999998e+01, // CO + 1.6042999999999999e+01, // CH4 + 1.5035000000000000e+01, // CH3 + 4.7033000000000001e+01, // CH3O2 + 4.8040999999999997e+01, // CH3O2H + 1.4026999999999999e+01, // CH2 + 2.9018000000000001e+01, // HCO + 3.0026000000000000e+01, // CH2O + 2.8053999999999998e+01, // C2H4 + 3.1033999999999999e+01, // CH3O + 4.7033000000000001e+01, // CH2O2H + 3.2042000000000002e+01, // CH3OH + 2.9061999999999998e+01, // C2H5 + 3.0070000000000000e+01, // C2H6 + 2.7045999999999999e+01, // C2H3 + 4.3045000000000002e+01, // CH2CHO + 4.2036999999999999e+01, // CH2CO + 2.6037999999999997e+01, // C2H2 + 3.1033999999999999e+01, // CH2OH + 6.1060000000000002e+01, // C2H5O2 + 6.2067999999999998e+01, // C2H5O2H + 4.5061000000000000e+01, // C2H5O + 4.4052999999999997e+01, // CH3CHO + 4.1028999999999996e+01, // HCCO + 4.4097000000000001e+01, // C3H8 + 4.3088999999999999e+01, // NC3H7 + 2.8033999999999999e+01, // H2CN + 6.1040000000000006e+01, // CH3NO2 + 7.5087000000000003e+01, // NC3H7O2 + 4.3088999999999999e+01, // IC3H7 + 4.2081000000000003e+01, // C3H6 + 7.5087000000000003e+01, // C3H6OOH1-3 + 1.0708500000000001e+02, // C3H6OOH1-3O2 + 7.3070999999999998e+01, // OCHCH2CH2O + 9.0078000000000003e+01, // C3KET13 +}; +#endif +const amrex::Real h_global_mw[61] = { + 4.0026020000000004e+00, // HE + 2.0160000000000000e+00, // H2 + 1.0080000000000000e+00, // H + 1.5999000000000001e+01, // O + 1.7007000000000001e+01, // OH + 1.8015000000000001e+01, // H2O + 3.1998000000000001e+01, // O2 + 2.8013999999999999e+01, // N2 + 3.9950000000000003e+01, // AR + 3.4014000000000003e+01, // H2O2 + 3.3006000000000000e+01, // HO2 + 1.7030999999999999e+01, // NH3 + 1.6023000000000000e+01, // NH2 + 4.6005000000000003e+01, // NO2 + 4.7013000000000005e+01, // HONO + 1.5015000000000001e+01, // NH + 1.4007000000000000e+01, // N + 3.1014000000000003e+01, // HNO + 3.0006000000000000e+01, // NO + 3.2021999999999998e+01, // H2NO + 2.9021999999999998e+01, // NNH + 4.4012999999999998e+01, // N2O + 3.0030000000000001e+01, // N2H2 + 3.1038000000000000e+01, // N2H3 + 3.2045999999999999e+01, // N2H4 + 4.4009000000000000e+01, // CO2 + 2.8009999999999998e+01, // CO + 1.6042999999999999e+01, // CH4 + 1.5035000000000000e+01, // CH3 + 4.7033000000000001e+01, // CH3O2 + 4.8040999999999997e+01, // CH3O2H + 1.4026999999999999e+01, // CH2 + 2.9018000000000001e+01, // HCO + 3.0026000000000000e+01, // CH2O + 2.8053999999999998e+01, // C2H4 + 3.1033999999999999e+01, // CH3O + 4.7033000000000001e+01, // CH2O2H + 3.2042000000000002e+01, // CH3OH + 2.9061999999999998e+01, // C2H5 + 3.0070000000000000e+01, // C2H6 + 2.7045999999999999e+01, // C2H3 + 4.3045000000000002e+01, // CH2CHO + 4.2036999999999999e+01, // CH2CO + 2.6037999999999997e+01, // C2H2 + 3.1033999999999999e+01, // CH2OH + 6.1060000000000002e+01, // C2H5O2 + 6.2067999999999998e+01, // C2H5O2H + 4.5061000000000000e+01, // C2H5O + 4.4052999999999997e+01, // CH3CHO + 4.1028999999999996e+01, // HCCO + 4.4097000000000001e+01, // C3H8 + 4.3088999999999999e+01, // NC3H7 + 2.8033999999999999e+01, // H2CN + 6.1040000000000006e+01, // CH3NO2 + 7.5087000000000003e+01, // NC3H7O2 + 4.3088999999999999e+01, // IC3H7 + 4.2081000000000003e+01, // C3H6 + 7.5087000000000003e+01, // C3H6OOH1-3 + 1.0708500000000001e+02, // C3H6OOH1-3O2 + 7.3070999999999998e+01, // OCHCH2CH2O + 9.0078000000000003e+01, // C3KET13 +}; + +// inverse molecular weights +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +get_imw(amrex::Real* imw_new) +{ + imw_new[0] = 2.4983748071879239e-01; // HE + imw_new[1] = 4.9603174603174605e-01; // H2 + imw_new[2] = 9.9206349206349209e-01; // H + imw_new[3] = 6.2503906494155881e-02; // O + imw_new[4] = 5.8799317927912029e-02; // OH + imw_new[5] = 5.5509297807382736e-02; // H2O + imw_new[6] = 3.1251953247077940e-02; // O2 + imw_new[7] = 3.5696437495537948e-02; // N2 + imw_new[8] = 2.5031289111389236e-02; // AR + imw_new[9] = 2.9399658963956014e-02; // H2O2 + imw_new[10] = 3.0297521662727988e-02; // HO2 + imw_new[11] = 5.8716458223239981e-02; // NH3 + imw_new[12] = 6.2410285215003435e-02; // NH2 + imw_new[13] = 2.1736767742636668e-02; // NO2 + imw_new[14] = 2.1270712356156806e-02; // HONO + imw_new[15] = 6.6600066600066593e-02; // NH + imw_new[16] = 7.1392874991075897e-02; // N + imw_new[17] = 3.2243502934158765e-02; // HNO + imw_new[18] = 3.3326667999733384e-02; // NO + imw_new[19] = 3.1228530385360068e-02; // H2NO + imw_new[20] = 3.4456619116532285e-02; // NNH + imw_new[21] = 2.2720559834594325e-02; // N2O + imw_new[22] = 3.3300033300033297e-02; // N2H2 + imw_new[23] = 3.2218570784200012e-02; // N2H3 + imw_new[24] = 3.1205142607501717e-02; // N2H4 + imw_new[25] = 2.2722624917630486e-02; // CO2 + imw_new[26] = 3.5701535166012141e-02; // CO + imw_new[27] = 6.2332481456086768e-02; // CH4 + imw_new[28] = 6.6511473229132020e-02; // CH3 + imw_new[29] = 2.1261667339952800e-02; // CH3O2 + imw_new[30] = 2.0815553381486648e-02; // CH3O2H + imw_new[31] = 7.1291081485706148e-02; // CH2 + imw_new[32] = 3.4461368805568958e-02; // HCO + imw_new[33] = 3.3304469459801506e-02; // CH2O + imw_new[34] = 3.5645540742853074e-02; // C2H4 + imw_new[35] = 3.2222723464587225e-02; // CH3O + imw_new[36] = 2.1261667339952800e-02; // CH2O2H + imw_new[37] = 3.1209038137444602e-02; // CH3OH + imw_new[38] = 3.4409194136673323e-02; // C2H5 + imw_new[39] = 3.3255736614566010e-02; // C2H6 + imw_new[40] = 3.6974044220956889e-02; // C2H3 + imw_new[41] = 2.3231501916598906e-02; // CH2CHO + imw_new[42] = 2.3788567214596667e-02; // CH2CO + imw_new[43] = 3.8405407481373381e-02; // C2H2 + imw_new[44] = 3.2222723464587225e-02; // CH2OH + imw_new[45] = 1.6377333770062234e-02; // C2H5O2 + imw_new[46] = 1.6111361732293612e-02; // C2H5O2H + imw_new[47] = 2.2192139544173452e-02; // C2H5O + imw_new[48] = 2.2699929630218149e-02; // CH3CHO + imw_new[49] = 2.4373004460259820e-02; // HCCO + imw_new[50] = 2.2677279633535160e-02; // C3H8 + imw_new[51] = 2.3207779247603796e-02; // NC3H7 + imw_new[52] = 3.5670970963829637e-02; // H2CN + imw_new[53] = 1.6382699868938401e-02; // CH3NO2 + imw_new[54] = 1.3317884587212166e-02; // NC3H7O2 + imw_new[55] = 2.3207779247603796e-02; // IC3H7 + imw_new[56] = 2.3763693828568713e-02; // C3H6 + imw_new[57] = 1.3317884587212166e-02; // C3H6OOH1-3 + imw_new[58] = 9.3383760564037903e-03; // C3H6OOH1-3O2 + imw_new[59] = 1.3685319757496135e-02; // OCHCH2CH2O + imw_new[60] = 1.1101489819933835e-02; // C3KET13 +} + +// inverse molecular weight +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real +imw(const int n) +{ +#if AMREX_DEVICE_COMPILE + return global_imw[n]; +#else + return h_global_imw[n]; +#endif +} +// molecular weights +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +get_mw(amrex::Real* mw_new) +{ + mw_new[0] = 4.0026020000000004e+00; // HE + mw_new[1] = 2.0160000000000000e+00; // H2 + mw_new[2] = 1.0080000000000000e+00; // H + mw_new[3] = 1.5999000000000001e+01; // O + mw_new[4] = 1.7007000000000001e+01; // OH + mw_new[5] = 1.8015000000000001e+01; // H2O + mw_new[6] = 3.1998000000000001e+01; // O2 + mw_new[7] = 2.8013999999999999e+01; // N2 + mw_new[8] = 3.9950000000000003e+01; // AR + mw_new[9] = 3.4014000000000003e+01; // H2O2 + mw_new[10] = 3.3006000000000000e+01; // HO2 + mw_new[11] = 1.7030999999999999e+01; // NH3 + mw_new[12] = 1.6023000000000000e+01; // NH2 + mw_new[13] = 4.6005000000000003e+01; // NO2 + mw_new[14] = 4.7013000000000005e+01; // HONO + mw_new[15] = 1.5015000000000001e+01; // NH + mw_new[16] = 1.4007000000000000e+01; // N + mw_new[17] = 3.1014000000000003e+01; // HNO + mw_new[18] = 3.0006000000000000e+01; // NO + mw_new[19] = 3.2021999999999998e+01; // H2NO + mw_new[20] = 2.9021999999999998e+01; // NNH + mw_new[21] = 4.4012999999999998e+01; // N2O + mw_new[22] = 3.0030000000000001e+01; // N2H2 + mw_new[23] = 3.1038000000000000e+01; // N2H3 + mw_new[24] = 3.2045999999999999e+01; // N2H4 + mw_new[25] = 4.4009000000000000e+01; // CO2 + mw_new[26] = 2.8009999999999998e+01; // CO + mw_new[27] = 1.6042999999999999e+01; // CH4 + mw_new[28] = 1.5035000000000000e+01; // CH3 + mw_new[29] = 4.7033000000000001e+01; // CH3O2 + mw_new[30] = 4.8040999999999997e+01; // CH3O2H + mw_new[31] = 1.4026999999999999e+01; // CH2 + mw_new[32] = 2.9018000000000001e+01; // HCO + mw_new[33] = 3.0026000000000000e+01; // CH2O + mw_new[34] = 2.8053999999999998e+01; // C2H4 + mw_new[35] = 3.1033999999999999e+01; // CH3O + mw_new[36] = 4.7033000000000001e+01; // CH2O2H + mw_new[37] = 3.2042000000000002e+01; // CH3OH + mw_new[38] = 2.9061999999999998e+01; // C2H5 + mw_new[39] = 3.0070000000000000e+01; // C2H6 + mw_new[40] = 2.7045999999999999e+01; // C2H3 + mw_new[41] = 4.3045000000000002e+01; // CH2CHO + mw_new[42] = 4.2036999999999999e+01; // CH2CO + mw_new[43] = 2.6037999999999997e+01; // C2H2 + mw_new[44] = 3.1033999999999999e+01; // CH2OH + mw_new[45] = 6.1060000000000002e+01; // C2H5O2 + mw_new[46] = 6.2067999999999998e+01; // C2H5O2H + mw_new[47] = 4.5061000000000000e+01; // C2H5O + mw_new[48] = 4.4052999999999997e+01; // CH3CHO + mw_new[49] = 4.1028999999999996e+01; // HCCO + mw_new[50] = 4.4097000000000001e+01; // C3H8 + mw_new[51] = 4.3088999999999999e+01; // NC3H7 + mw_new[52] = 2.8033999999999999e+01; // H2CN + mw_new[53] = 6.1040000000000006e+01; // CH3NO2 + mw_new[54] = 7.5087000000000003e+01; // NC3H7O2 + mw_new[55] = 4.3088999999999999e+01; // IC3H7 + mw_new[56] = 4.2081000000000003e+01; // C3H6 + mw_new[57] = 7.5087000000000003e+01; // C3H6OOH1-3 + mw_new[58] = 1.0708500000000001e+02; // C3H6OOH1-3O2 + mw_new[59] = 7.3070999999999998e+01; // OCHCH2CH2O + mw_new[60] = 9.0078000000000003e+01; // C3KET13 +} + +// molecular weight +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE amrex::Real +mw(const int n) +{ +#if AMREX_DEVICE_COMPILE + return global_mw[n]; +#else + return h_global_mw[n]; +#endif +} + +// Returns R, Rc, Patm +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRP(amrex::Real& ru, amrex::Real& ruc, amrex::Real& pa) +{ + ru = 8.31446261815324e+07; + ruc = 1.98721558317399615845; + pa = 1.01325e+06; +} + +// compute Cv/R at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +cv_R(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with no change across T + // species 0: HE + species[0] = +1.50000000e+00; + // species 2: H + species[2] = +1.50000000e+00; + // species 8: AR + species[8] = +1.50000000e+00; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +3.99501831e+00 - 1.05054480e-02 * T + 6.07314834e-05 * T2 - + 6.72372957e-08 * T3 + 2.49884287e-11 * T4; + } else { + // species 38: C2H5 + species[38] = -2.10489358e+00 + 2.43511913e-02 * T - 1.39613152e-05 * T2 + + 3.89870297e-09 * T3 - 4.17285120e-13 * T4; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4; + // species 3: O + species[3] = +2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4; + // species 4: OH + species[4] = +2.99198424e+00 - 2.40106655e-03 * T + 4.61664033e-06 * T2 - + 3.87916306e-09 * T3 + 1.36319502e-12 * T4; + // species 5: H2O + species[5] = +3.19863520e+00 - 2.03640170e-03 * T + 6.52034160e-06 * T2 - + 5.48792690e-09 * T3 + 1.77196800e-12 * T4; + // species 6: O2 + species[6] = +2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4; + // species 7: N2 + species[7] = +2.53100528e+00 - 1.23660988e-04 * T - 5.02999433e-07 * T2 + + 2.43530612e-09 * T3 - 1.40881235e-12 * T4; + // species 9: H2O2 + species[9] = +3.31515149e+00 - 8.47390622e-04 * T + 1.76404323e-05 * T2 - + 2.26762944e-08 * T3 + 9.08950158e-12 * T4; + // species 10: HO2 + species[10] = +3.30179807e+00 - 4.74912097e-03 * T + 2.11582905e-05 * T2 - + 2.42763914e-08 * T3 + 9.29225225e-12 * T4; + // species 11: NH3 + species[11] = +1.20435200e+00 + 1.01147600e-02 * T - 1.46526500e-05 * T2 + + 1.44723500e-08 * T3 - 5.32850900e-12 * T4; + // species 12: NH2 + species[12] = +2.97883538e+00 - 5.13888088e-04 * T + 2.68436156e-06 * T2 - + 9.18832600e-10 * T3 - 9.82251152e-14 * T4; + // species 13: NO2 + species[13] = +2.39100918e+00 + 2.62448348e-03 * T + 5.09790306e-06 * T2 - + 7.62120493e-09 * T3 + 2.79960135e-12 * T4; + // species 14: HONO + species[14] = +2.49106617e+00 + 6.81116875e-03 * T - 1.30943120e-06 * T2 - + 2.34197204e-09 * T3 + 1.18931535e-12 * T4; + // species 15: NH + species[15] = +2.44697209e+00 + 5.57847818e-04 * T - 2.00289360e-06 * T2 + + 2.85952922e-09 * T3 - 1.12434284e-12 * T4; + // species 16: N + species[16] = +1.49976643e+00 + 5.02149594e-07 * T + 1.93091211e-09 * T2 - + 4.94632629e-12 * T3 + 2.74089506e-15 * T4; + // species 17: HNO + species[17] = +3.51988078e+00 - 5.42507623e-03 * T + 1.70239636e-05 * T2 - + 1.48708172e-08 * T3 + 4.44763498e-12 * T4; + // species 18: NO + species[18] = +3.15036687e+00 - 4.08890008e-03 * T + 9.38071726e-06 * T2 - + 7.50908901e-09 * T3 + 2.11742798e-12 * T4; + // species 19: H2NO + species[19] = +2.93370869e+00 + 2.21175605e-03 * T + 5.86220201e-06 * T2 - + 6.72931776e-09 * T3 + 2.17836171e-12 * T4; + // species 20: NNH + species[20] = +3.25474632e+00 - 3.45098298e-03 * T + 1.37788699e-05 * T2 - + 1.33263744e-08 * T3 + 4.41023397e-12 * T4; + // species 21: N2O + species[21] = +1.49126356e+00 + 9.16224976e-03 * T - 8.24847853e-06 * T2 + + 3.83289657e-09 * T3 - 7.19461784e-13 * T4; + // species 22: N2H2 + species[22] = +3.06590870e+00 - 4.34024418e-03 * T + 2.13250316e-05 * T2 - + 1.96839880e-08 * T3 + 5.96855172e-12 * T4; + // species 23: N2H3 + species[23] = +2.80271862e+00 + 5.52764141e-03 * T + 6.84860021e-07 * T2 - + 2.00296493e-09 * T3 + 6.21445742e-13 * T4; + // species 24: N2H4 + species[24] = -5.74570550e-02 + 2.13488271e-02 * T - 1.88705886e-05 * T2 + + 1.00963087e-08 * T3 - 2.30996292e-12 * T4; + // species 25: CO2 + species[25] = +1.35681300e+00 + 8.98412990e-03 * T - 7.12206320e-06 * T2 + + 2.45730080e-09 * T3 - 1.42885480e-13 * T4; + // species 26: CO + species[26] = +2.57953350e+00 - 6.10353690e-04 * T + 1.01681430e-06 * T2 + + 9.07005860e-10 * T3 - 9.04424490e-13 * T4; + // species 27: CH4 + species[27] = +4.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + 4.84246767e-08 * T3 + 1.66603441e-11 * T4; + // species 28: CH3 + species[28] = +2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4; + // species 29: CH3O2 + species[29] = +4.52804580e+00 - 8.77390670e-03 * T + 5.35999599e-05 * T2 - + 6.22370558e-08 * T3 + 2.35470499e-11 * T4; + // species 30: CH3O2H + species[30] = +3.65854273e+00 + 3.10653649e-04 * T + 4.25717961e-05 * T2 - + 5.64767746e-08 * T3 + 2.26451339e-11 * T4; + // species 31: CH2 + species[31] = +2.71757846e+00 + 1.27391260e-03 * T + 2.17347251e-06 * T2 - + 3.48858500e-09 * T3 + 1.65208866e-12 * T4; + // species 32: HCO + species[32] = +3.23754610e+00 - 3.32075257e-03 * T + 1.40030264e-05 * T2 - + 1.34239995e-08 * T3 + 4.37416208e-12 * T4; + // species 33: CH2O + species[33] = +3.79372312e+00 - 9.90833322e-03 * T + 3.73219990e-05 * T2 - + 3.79285237e-08 * T3 + 1.31772641e-11 * T4; + // species 34: C2H4 + species[34] = +3.24760731e+00 - 9.92694869e-03 * T + 6.13390131e-05 * T2 - + 7.26431229e-08 * T3 + 2.80785458e-11 * T4; + // species 35: CH3O + species[35] = +2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4; + // species 37: CH3OH + species[37] = +4.65851051e+00 - 1.62983419e-02 * T + 6.91938156e-05 * T2 - + 7.58372926e-08 * T3 + 2.80427550e-11 * T4; + // species 39: C2H6 + species[39] = +3.29142572e+00 - 5.50154901e-03 * T + 5.99438458e-05 * T2 - + 7.08466469e-08 * T3 + 2.68685836e-11 * T4; + // species 40: C2H3 + species[40] = +2.14512897e+00 + 2.28305573e-03 * T + 2.37921410e-05 * T2 - + 3.37614846e-08 * T3 + 1.40649792e-11 * T4; + // species 41: CH2CHO + species[41] = -1.36889960e-02 + 2.24920216e-02 * T - 1.64812936e-05 * T2 + + 5.86617239e-09 * T3 - 6.81551147e-13 * T4; + // species 43: C2H2 + species[43] = -1.91320318e-01 + 2.33615762e-02 * T - 3.55172234e-05 * T2 + + 2.80152958e-08 * T3 - 8.50075165e-12 * T4; + // species 44: CH2OH + species[44] = +3.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - + 3.64869060e-08 * T3 + 1.47907450e-11 * T4; + // species 45: C2H5O2 + species[45] = +4.41024375e+00 - 6.93942023e-04 * T + 6.35336439e-05 * T2 - + 8.37841039e-08 * T3 + 3.35867996e-11 * T4; + // species 46: C2H5O2H + species[46] = +4.06694698e+00 + 7.53007673e-03 * T + 4.82983340e-05 * T2 - + 6.96260265e-08 * T3 + 2.86371917e-11 * T4; + // species 48: CH3CHO + species[48] = +3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4; + // species 49: HCCO + species[49] = +8.76079690e-01 + 2.21205418e-02 * T - 3.58869325e-05 * T2 + + 3.05402541e-08 * T3 - 1.01281069e-11 * T4; + // species 50: C3H8 + species[50] = +3.40544497e+00 + 1.49882943e-03 * T + 6.81726683e-05 * T2 - + 8.73518733e-08 * T3 + 3.42271755e-11 * T4; + // species 51: NC3H7 + species[51] = +3.17115101e+00 + 3.51564655e-03 * T + 5.75322599e-05 * T2 - + 7.69319478e-08 * T3 + 3.08423388e-11 * T4; + // species 52: H2CN + species[52] = +1.85393737e+00 + 4.92290479e-03 * T + 3.96887156e-06 * T2 - + 6.19348049e-09 * T3 + 2.13280665e-12 * T4; + // species 54: NC3H7O2 + species[54] = +4.47042383e+00 + 8.03725792e-03 * T + 6.23369337e-05 * T2 - + 8.69404455e-08 * T3 + 3.51435174e-11 * T4; + // species 55: IC3H7 + species[55] = +5.26934547e+00 - 1.20461040e-02 * T + 9.04149102e-05 * T2 - + 1.05861450e-07 * T3 + 4.01565711e-11 * T4; + // species 56: C3H6 + species[56] = +3.31009158e+00 - 1.07031844e-03 * T + 5.93972302e-05 * T2 - + 7.47111922e-08 * T3 + 2.91295619e-11 * T4; + // species 57: C3H6OOH1-3 + species[57] = +4.50078943e+00 + 1.50499925e-02 * T + 4.54145213e-05 * T2 - + 7.25615652e-08 * T3 + 3.08058933e-11 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = +6.24781475e+00 + 3.28928441e-02 * T + 1.30495909e-05 * T2 - + 4.36381462e-08 * T3 + 2.06513320e-11 * T4; + // species 59: OCHCH2CH2O + species[59] = -1.50083807e+00 + 5.19868081e-02 * T - 6.76895492e-05 * T2 + + 5.81287856e-08 * T3 - 2.11513136e-11 * T4; + // species 60: C3KET13 + species[60] = +6.59820874e+00 + 2.30624183e-02 * T + 6.90840670e-06 * T2 - + 2.23357702e-08 * T3 + 9.80969635e-12 * T4; + } else { + // species 1: H2 + species[1] = +1.93286575e+00 + 8.26608026e-04 * T - 1.46402364e-07 * T2 + + 1.54100414e-11 * T3 - 6.88804800e-16 * T4; + // species 3: O + species[3] = +1.54363697e+00 - 2.73162486e-05 * T - 4.19029520e-09 * T2 + + 4.95481845e-12 * T3 - 4.79553694e-16 * T4; + // species 4: OH + species[4] = +1.83853033e+00 + 1.10741289e-03 * T - 2.94000209e-07 * T2 + + 4.20698729e-11 * T3 - 2.42289890e-15 * T4; + // species 5: H2O + species[5] = +1.67703890e+00 + 2.97318160e-03 * T - 7.73768890e-07 * T2 + + 9.44335140e-11 * T3 - 4.26899910e-15 * T4; + // species 6: O2 + species[6] = +2.66096065e+00 + 6.56365811e-04 * T - 1.41149627e-07 * T2 + + 2.05797935e-11 * T3 - 1.29913436e-15 * T4; + // species 7: N2 + species[7] = +1.95257637e+00 + 1.39690040e-03 * T - 4.92631603e-07 * T2 + + 7.86010195e-11 * T3 - 4.60755204e-15 * T4; + // species 9: H2O2 + species[9] = +3.57977305e+00 + 4.05326003e-03 * T - 1.29844730e-06 * T2 + + 1.98211400e-10 * T3 - 1.13968792e-14 * T4; + // species 10: HO2 + species[10] = +3.17228741e+00 + 1.88117627e-03 * T - 3.46277286e-07 * T2 + + 1.94657549e-11 * T3 + 1.76256905e-16 * T4; + // species 11: NH3 + species[11] = +1.46190400e+00 + 6.05916600e-03 * T - 2.00497700e-06 * T2 + + 3.13600300e-10 * T3 - 1.93831700e-14 * T4; + // species 12: NH2 + species[12] = +1.62839610e+00 + 3.44379888e-03 * T - 1.08606365e-06 * T2 + + 1.50714038e-10 * T3 - 4.59423280e-15 * T4; + // species 13: NO2 + species[13] = +2.65239279e+00 + 4.71632310e-03 * T - 2.74591748e-06 * T2 + + 7.45382834e-10 * T3 - 7.63891108e-14 * T4; + // species 14: HONO + species[14] = +3.19966671e+00 + 5.94217338e-03 * T - 2.95404834e-06 * T2 + + 7.19846187e-10 * T3 - 6.74909061e-14 * T4; + // species 15: NH + species[15] = +1.95100955e+00 + 9.09994439e-04 * T - 8.35582439e-08 * T2 - + 5.17312027e-11 * T3 + 1.13981436e-14 * T4; + // species 16: N + species[16] = +1.41604245e+00 + 1.74663766e-04 * T - 1.18864562e-07 * T2 + + 3.01850054e-11 * T3 - 2.03260159e-15 * T4; + // species 17: HNO + species[17] = +1.58819802e+00 + 4.87708822e-03 * T - 2.29243315e-06 * T2 + + 5.82214028e-10 * T3 - 5.94811743e-14 * T4; + // species 18: NO + species[18] = +1.79462839e+00 + 2.12260586e-03 * T - 1.11936971e-06 * T2 + + 2.79521018e-10 * T3 - 2.68625363e-14 * T4; + // species 19: H2NO + species[19] = +2.36485636e+00 + 6.13307432e-03 * T - 2.48863886e-06 * T2 + + 4.83818467e-10 * T3 - 3.63995936e-14 * T4; + // species 20: NNH + species[20] = +2.42744423e+00 + 3.23295234e-03 * T - 1.17296299e-06 * T2 + + 1.90508356e-10 * T3 - 1.14491506e-14 * T4; + // species 21: N2O + species[21] = +2.61316907e+00 + 5.15970465e-03 * T - 2.97227625e-06 * T2 + + 8.00505298e-10 * T3 - 8.26331952e-14 * T4; + // species 22: N2H2 + species[22] = +5.33408910e-01 + 9.32034303e-03 * T - 4.46173127e-06 * T2 + + 1.03777534e-09 * T3 - 9.45361252e-14 * T4; + // species 23: N2H3 + species[23] = +2.20302281e+00 + 7.99162955e-03 * T - 3.10892955e-06 * T2 + + 5.91433018e-10 * T3 - 4.34549709e-14 * T4; + // species 24: N2H4 + species[24] = +2.21893892e+00 + 1.23204128e-02 * T - 5.44372150e-06 * T2 + + 1.22223350e-09 * T3 - 1.10736520e-13 * T4; + // species 25: CO2 + species[25] = +3.63651110e+00 + 2.74145690e-03 * T - 9.95897590e-07 * T2 + + 1.60386660e-10 * T3 - 9.16198570e-15 * T4; + // species 26: CO + species[26] = +2.04848590e+00 + 1.35172810e-03 * T - 4.85794050e-07 * T2 + + 7.88536440e-11 * T3 - 4.69807460e-15 * T4; + // species 27: CH4 + species[27] = +6.53262260e-01 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + 5.36483138e-10 * T3 - 3.14696758e-14 * T4; + // species 28: CH3 + species[28] = +1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4; + // species 29: CH3O2 + species[29] = +2.06355808e+00 + 1.41402571e-02 * T - 7.09719627e-06 * T2 + + 1.72124732e-09 * T3 - 1.63773189e-13 * T4; + // species 30: CH3O2H + species[30] = +3.20735213e+00 + 1.55094660e-02 * T - 7.66929578e-06 * T2 + + 1.83432162e-09 * T3 - 1.72492118e-13 * T4; + // species 31: CH2 + species[31] = +2.14631886e+00 + 3.03671259e-03 * T - 9.96474439e-07 * T2 + + 1.50483580e-10 * T3 - 8.57335515e-15 * T4; + // species 32: HCO + species[32] = +2.92001542e+00 + 2.52279324e-03 * T - 6.71004164e-07 * T2 + + 1.05615948e-10 * T3 - 7.43798261e-15 * T4; + // species 33: CH2O + species[33] = +2.16952665e+00 + 6.19320560e-03 * T - 2.25056366e-06 * T2 + + 3.65975660e-10 * T3 - 2.20149458e-14 * T4; + // species 34: C2H4 + species[34] = +6.08646930e-01 + 1.50609034e-02 * T - 7.03415503e-06 * T2 + + 1.60473454e-09 * T3 - 1.45035207e-13 * T4; + // species 35: CH3O + species[35] = +3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4; + // species 37: CH3OH + species[37] = +2.52726795e+00 + 1.03178783e-02 * T - 3.62892944e-06 * T2 + + 5.77448016e-10 * T3 - 3.42182632e-14 * T4; + // species 39: C2H6 + species[39] = +3.04666411e+00 + 1.53538802e-02 * T - 5.47039485e-06 * T2 + + 8.77826544e-10 * T3 - 5.23167531e-14 * T4; + // species 40: C2H3 + species[40] = +1.94703852e+00 + 1.03773732e-02 * T - 4.78133396e-06 * T2 + + 1.07695608e-09 * T3 - 9.62134934e-14 * T4; + // species 41: CH2CHO + species[41] = +2.63026330e+00 + 1.41239404e-02 * T - 7.16478146e-06 * T2 + + 1.76263004e-09 * T3 - 1.70391996e-13 * T4; + // species 43: C2H2 + species[43] = +3.65878489e+00 + 4.88396667e-03 * T - 1.60828888e-06 * T2 + + 2.46974544e-10 * T3 - 1.38605959e-14 * T4; + // species 44: CH2OH + species[44] = +4.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + + 3.23008173e-10 * T3 - 1.88125902e-14 * T4; + // species 45: C2H5O2 + species[45] = +3.70243558e+00 + 2.19598579e-02 * T - 1.10333734e-05 * T2 + + 2.67891041e-09 * T3 - 2.55189141e-13 * T4; + // species 46: C2H5O2H + species[46] = +4.36989360e+00 + 2.37894875e-02 * T - 1.18319887e-05 * T2 + + 2.84865959e-09 * T3 - 2.69529099e-13 * T4; + // species 48: CH3CHO + species[48] = +4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4; + // species 49: HCCO + species[49] = +4.91479333e+00 + 3.71408730e-03 * T - 1.30137010e-06 * T2 + + 2.06473345e-10 * T3 - 1.21476759e-14 * T4; + // species 50: C3H8 + species[50] = +4.00213460e-01 + 3.18420793e-02 * T - 1.56794640e-05 * T2 + + 3.74038679e-09 * T3 - 3.50970704e-13 * T4; + // species 51: NC3H7 + species[51] = +1.48159455e+00 + 2.69835428e-02 * T - 1.31599688e-05 * T2 + + 3.11464891e-09 * T3 - 2.90368978e-13 * T4; + // species 52: H2CN + species[52] = +1.29739405e+00 + 8.82572819e-03 * T - 4.40033873e-06 * T2 + + 1.06264316e-09 * T3 - 1.00386799e-13 * T4; + // species 54: NC3H7O2 + species[54] = +3.91998559e+00 + 3.15132726e-02 * T - 1.58821725e-05 * T2 + + 3.86554476e-09 * T3 - 3.68943114e-13 * T4; + // species 55: IC3H7 + species[55] = +2.87921040e-01 + 2.88132087e-02 * T - 1.42628492e-05 * T2 + + 3.41663382e-09 * T3 - 3.21641287e-13 * T4; + // species 56: C3H6 + species[56] = +9.21082630e-01 + 2.43339459e-02 * T - 1.16770827e-05 * T2 + + 2.72944510e-09 * T3 - 2.52017823e-13 * T4; + // species 57: C3H6OOH1-3 + species[57] = +6.23126530e+00 + 2.77429810e-02 * T - 1.37595857e-05 * T2 + + 3.30768532e-09 * T3 - 3.12714680e-13 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = +1.16078890e+01 + 2.93092235e-02 * T - 1.50840750e-05 * T2 + + 3.73118698e-09 * T3 - 3.60788937e-13 * T4; + // species 59: OCHCH2CH2O + species[59] = +9.81624780e+00 + 1.42673665e-02 * T - 5.07333766e-06 * T2 + + 8.11888154e-10 * T3 - 4.82713892e-14 * T4; + // species 60: C3KET13 + species[60] = +7.58106638e+00 + 2.73143185e-02 * T - 1.39521051e-05 * T2 + + 3.42955156e-09 * T3 - 3.29871443e-13 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = -3.78975116e-01 + 2.52931993e-02 * T - 1.60316189e-05 * T2 + + 4.91236912e-09 * T3 - 5.79965510e-13 * T4; + } else { + // species 53: CH3NO2 + species[53] = +7.37940446e+00 + 8.75823228e-03 * T - 3.06019682e-06 * T2 + + 4.81993353e-10 * T3 - 2.82476800e-14 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = +3.99492822e+00 + 7.27504908e-03 * T - 2.16744674e-06 * T2 - + 9.25637041e-11 * T3 + 1.12646950e-13 * T4; + } else { + // species 42: CH2CO + species[42] = +5.36467030e+00 + 5.45786699e-03 * T - 1.84268576e-06 * T2 + + 2.83411786e-10 * T3 - 1.63298616e-14 * T4; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +1.88976454e+00 + 2.09465776e-02 * T - 1.75190772e-05 * T2 + + 7.27819787e-09 * T3 - 1.18912344e-12 * T4; + } else { + // species 36: CH2O2H + species[36] = +8.24697852e+00 + 4.60845541e-03 * T - 1.53501472e-06 * T2 + + 2.34434830e-10 * T3 - 1.34573106e-14 * T4; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = +1.90353584e+00 + 1.77256708e-02 * T - 2.69624757e-06 * T2 - + 3.45830533e-09 * T3 + 1.25224784e-12 * T4; + } else { + // species 47: C2H5O + species[47] = +7.19120635e+00 + 1.10391986e-02 * T - 3.75270536e-06 * T2 + + 5.80275784e-10 * T3 - 3.35735146e-14 * T4; + } +} + +// compute Cp/R at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +cp_R(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with no change across T + // species 0: HE + species[0] = +2.50000000e+00; + // species 2: H + species[2] = +2.50000000e+00; + // species 8: AR + species[8] = +2.50000000e+00; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +4.99501831e+00 - 1.05054480e-02 * T + 6.07314834e-05 * T2 - + 6.72372957e-08 * T3 + 2.49884287e-11 * T4; + } else { + // species 38: C2H5 + species[38] = -1.10489358e+00 + 2.43511913e-02 * T - 1.39613152e-05 * T2 + + 3.89870297e-09 * T3 - 4.17285120e-13 * T4; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4; + // species 3: O + species[3] = +3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4; + // species 4: OH + species[4] = +3.99198424e+00 - 2.40106655e-03 * T + 4.61664033e-06 * T2 - + 3.87916306e-09 * T3 + 1.36319502e-12 * T4; + // species 5: H2O + species[5] = +4.19863520e+00 - 2.03640170e-03 * T + 6.52034160e-06 * T2 - + 5.48792690e-09 * T3 + 1.77196800e-12 * T4; + // species 6: O2 + species[6] = +3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4; + // species 7: N2 + species[7] = +3.53100528e+00 - 1.23660988e-04 * T - 5.02999433e-07 * T2 + + 2.43530612e-09 * T3 - 1.40881235e-12 * T4; + // species 9: H2O2 + species[9] = +4.31515149e+00 - 8.47390622e-04 * T + 1.76404323e-05 * T2 - + 2.26762944e-08 * T3 + 9.08950158e-12 * T4; + // species 10: HO2 + species[10] = +4.30179807e+00 - 4.74912097e-03 * T + 2.11582905e-05 * T2 - + 2.42763914e-08 * T3 + 9.29225225e-12 * T4; + // species 11: NH3 + species[11] = +2.20435200e+00 + 1.01147600e-02 * T - 1.46526500e-05 * T2 + + 1.44723500e-08 * T3 - 5.32850900e-12 * T4; + // species 12: NH2 + species[12] = +3.97883538e+00 - 5.13888088e-04 * T + 2.68436156e-06 * T2 - + 9.18832600e-10 * T3 - 9.82251152e-14 * T4; + // species 13: NO2 + species[13] = +3.39100918e+00 + 2.62448348e-03 * T + 5.09790306e-06 * T2 - + 7.62120493e-09 * T3 + 2.79960135e-12 * T4; + // species 14: HONO + species[14] = +3.49106617e+00 + 6.81116875e-03 * T - 1.30943120e-06 * T2 - + 2.34197204e-09 * T3 + 1.18931535e-12 * T4; + // species 15: NH + species[15] = +3.44697209e+00 + 5.57847818e-04 * T - 2.00289360e-06 * T2 + + 2.85952922e-09 * T3 - 1.12434284e-12 * T4; + // species 16: N + species[16] = +2.49976643e+00 + 5.02149594e-07 * T + 1.93091211e-09 * T2 - + 4.94632629e-12 * T3 + 2.74089506e-15 * T4; + // species 17: HNO + species[17] = +4.51988078e+00 - 5.42507623e-03 * T + 1.70239636e-05 * T2 - + 1.48708172e-08 * T3 + 4.44763498e-12 * T4; + // species 18: NO + species[18] = +4.15036687e+00 - 4.08890008e-03 * T + 9.38071726e-06 * T2 - + 7.50908901e-09 * T3 + 2.11742798e-12 * T4; + // species 19: H2NO + species[19] = +3.93370869e+00 + 2.21175605e-03 * T + 5.86220201e-06 * T2 - + 6.72931776e-09 * T3 + 2.17836171e-12 * T4; + // species 20: NNH + species[20] = +4.25474632e+00 - 3.45098298e-03 * T + 1.37788699e-05 * T2 - + 1.33263744e-08 * T3 + 4.41023397e-12 * T4; + // species 21: N2O + species[21] = +2.49126356e+00 + 9.16224976e-03 * T - 8.24847853e-06 * T2 + + 3.83289657e-09 * T3 - 7.19461784e-13 * T4; + // species 22: N2H2 + species[22] = +4.06590870e+00 - 4.34024418e-03 * T + 2.13250316e-05 * T2 - + 1.96839880e-08 * T3 + 5.96855172e-12 * T4; + // species 23: N2H3 + species[23] = +3.80271862e+00 + 5.52764141e-03 * T + 6.84860021e-07 * T2 - + 2.00296493e-09 * T3 + 6.21445742e-13 * T4; + // species 24: N2H4 + species[24] = +9.42542945e-01 + 2.13488271e-02 * T - 1.88705886e-05 * T2 + + 1.00963087e-08 * T3 - 2.30996292e-12 * T4; + // species 25: CO2 + species[25] = +2.35681300e+00 + 8.98412990e-03 * T - 7.12206320e-06 * T2 + + 2.45730080e-09 * T3 - 1.42885480e-13 * T4; + // species 26: CO + species[26] = +3.57953350e+00 - 6.10353690e-04 * T + 1.01681430e-06 * T2 + + 9.07005860e-10 * T3 - 9.04424490e-13 * T4; + // species 27: CH4 + species[27] = +5.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + 4.84246767e-08 * T3 + 1.66603441e-11 * T4; + // species 28: CH3 + species[28] = +3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4; + // species 29: CH3O2 + species[29] = +5.52804580e+00 - 8.77390670e-03 * T + 5.35999599e-05 * T2 - + 6.22370558e-08 * T3 + 2.35470499e-11 * T4; + // species 30: CH3O2H + species[30] = +4.65854273e+00 + 3.10653649e-04 * T + 4.25717961e-05 * T2 - + 5.64767746e-08 * T3 + 2.26451339e-11 * T4; + // species 31: CH2 + species[31] = +3.71757846e+00 + 1.27391260e-03 * T + 2.17347251e-06 * T2 - + 3.48858500e-09 * T3 + 1.65208866e-12 * T4; + // species 32: HCO + species[32] = +4.23754610e+00 - 3.32075257e-03 * T + 1.40030264e-05 * T2 - + 1.34239995e-08 * T3 + 4.37416208e-12 * T4; + // species 33: CH2O + species[33] = +4.79372312e+00 - 9.90833322e-03 * T + 3.73219990e-05 * T2 - + 3.79285237e-08 * T3 + 1.31772641e-11 * T4; + // species 34: C2H4 + species[34] = +4.24760731e+00 - 9.92694869e-03 * T + 6.13390131e-05 * T2 - + 7.26431229e-08 * T3 + 2.80785458e-11 * T4; + // species 35: CH3O + species[35] = +3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4; + // species 37: CH3OH + species[37] = +5.65851051e+00 - 1.62983419e-02 * T + 6.91938156e-05 * T2 - + 7.58372926e-08 * T3 + 2.80427550e-11 * T4; + // species 39: C2H6 + species[39] = +4.29142572e+00 - 5.50154901e-03 * T + 5.99438458e-05 * T2 - + 7.08466469e-08 * T3 + 2.68685836e-11 * T4; + // species 40: C2H3 + species[40] = +3.14512897e+00 + 2.28305573e-03 * T + 2.37921410e-05 * T2 - + 3.37614846e-08 * T3 + 1.40649792e-11 * T4; + // species 41: CH2CHO + species[41] = +9.86311004e-01 + 2.24920216e-02 * T - 1.64812936e-05 * T2 + + 5.86617239e-09 * T3 - 6.81551147e-13 * T4; + // species 43: C2H2 + species[43] = +8.08679682e-01 + 2.33615762e-02 * T - 3.55172234e-05 * T2 + + 2.80152958e-08 * T3 - 8.50075165e-12 * T4; + // species 44: CH2OH + species[44] = +4.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - + 3.64869060e-08 * T3 + 1.47907450e-11 * T4; + // species 45: C2H5O2 + species[45] = +5.41024375e+00 - 6.93942023e-04 * T + 6.35336439e-05 * T2 - + 8.37841039e-08 * T3 + 3.35867996e-11 * T4; + // species 46: C2H5O2H + species[46] = +5.06694698e+00 + 7.53007673e-03 * T + 4.82983340e-05 * T2 - + 6.96260265e-08 * T3 + 2.86371917e-11 * T4; + // species 48: CH3CHO + species[48] = +4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4; + // species 49: HCCO + species[49] = +1.87607969e+00 + 2.21205418e-02 * T - 3.58869325e-05 * T2 + + 3.05402541e-08 * T3 - 1.01281069e-11 * T4; + // species 50: C3H8 + species[50] = +4.40544497e+00 + 1.49882943e-03 * T + 6.81726683e-05 * T2 - + 8.73518733e-08 * T3 + 3.42271755e-11 * T4; + // species 51: NC3H7 + species[51] = +4.17115101e+00 + 3.51564655e-03 * T + 5.75322599e-05 * T2 - + 7.69319478e-08 * T3 + 3.08423388e-11 * T4; + // species 52: H2CN + species[52] = +2.85393737e+00 + 4.92290479e-03 * T + 3.96887156e-06 * T2 - + 6.19348049e-09 * T3 + 2.13280665e-12 * T4; + // species 54: NC3H7O2 + species[54] = +5.47042383e+00 + 8.03725792e-03 * T + 6.23369337e-05 * T2 - + 8.69404455e-08 * T3 + 3.51435174e-11 * T4; + // species 55: IC3H7 + species[55] = +6.26934547e+00 - 1.20461040e-02 * T + 9.04149102e-05 * T2 - + 1.05861450e-07 * T3 + 4.01565711e-11 * T4; + // species 56: C3H6 + species[56] = +4.31009158e+00 - 1.07031844e-03 * T + 5.93972302e-05 * T2 - + 7.47111922e-08 * T3 + 2.91295619e-11 * T4; + // species 57: C3H6OOH1-3 + species[57] = +5.50078943e+00 + 1.50499925e-02 * T + 4.54145213e-05 * T2 - + 7.25615652e-08 * T3 + 3.08058933e-11 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = +7.24781475e+00 + 3.28928441e-02 * T + 1.30495909e-05 * T2 - + 4.36381462e-08 * T3 + 2.06513320e-11 * T4; + // species 59: OCHCH2CH2O + species[59] = -5.00838068e-01 + 5.19868081e-02 * T - 6.76895492e-05 * T2 + + 5.81287856e-08 * T3 - 2.11513136e-11 * T4; + // species 60: C3KET13 + species[60] = +7.59820874e+00 + 2.30624183e-02 * T + 6.90840670e-06 * T2 - + 2.23357702e-08 * T3 + 9.80969635e-12 * T4; + } else { + // species 1: H2 + species[1] = +2.93286575e+00 + 8.26608026e-04 * T - 1.46402364e-07 * T2 + + 1.54100414e-11 * T3 - 6.88804800e-16 * T4; + // species 3: O + species[3] = +2.54363697e+00 - 2.73162486e-05 * T - 4.19029520e-09 * T2 + + 4.95481845e-12 * T3 - 4.79553694e-16 * T4; + // species 4: OH + species[4] = +2.83853033e+00 + 1.10741289e-03 * T - 2.94000209e-07 * T2 + + 4.20698729e-11 * T3 - 2.42289890e-15 * T4; + // species 5: H2O + species[5] = +2.67703890e+00 + 2.97318160e-03 * T - 7.73768890e-07 * T2 + + 9.44335140e-11 * T3 - 4.26899910e-15 * T4; + // species 6: O2 + species[6] = +3.66096065e+00 + 6.56365811e-04 * T - 1.41149627e-07 * T2 + + 2.05797935e-11 * T3 - 1.29913436e-15 * T4; + // species 7: N2 + species[7] = +2.95257637e+00 + 1.39690040e-03 * T - 4.92631603e-07 * T2 + + 7.86010195e-11 * T3 - 4.60755204e-15 * T4; + // species 9: H2O2 + species[9] = +4.57977305e+00 + 4.05326003e-03 * T - 1.29844730e-06 * T2 + + 1.98211400e-10 * T3 - 1.13968792e-14 * T4; + // species 10: HO2 + species[10] = +4.17228741e+00 + 1.88117627e-03 * T - 3.46277286e-07 * T2 + + 1.94657549e-11 * T3 + 1.76256905e-16 * T4; + // species 11: NH3 + species[11] = +2.46190400e+00 + 6.05916600e-03 * T - 2.00497700e-06 * T2 + + 3.13600300e-10 * T3 - 1.93831700e-14 * T4; + // species 12: NH2 + species[12] = +2.62839610e+00 + 3.44379888e-03 * T - 1.08606365e-06 * T2 + + 1.50714038e-10 * T3 - 4.59423280e-15 * T4; + // species 13: NO2 + species[13] = +3.65239279e+00 + 4.71632310e-03 * T - 2.74591748e-06 * T2 + + 7.45382834e-10 * T3 - 7.63891108e-14 * T4; + // species 14: HONO + species[14] = +4.19966671e+00 + 5.94217338e-03 * T - 2.95404834e-06 * T2 + + 7.19846187e-10 * T3 - 6.74909061e-14 * T4; + // species 15: NH + species[15] = +2.95100955e+00 + 9.09994439e-04 * T - 8.35582439e-08 * T2 - + 5.17312027e-11 * T3 + 1.13981436e-14 * T4; + // species 16: N + species[16] = +2.41604245e+00 + 1.74663766e-04 * T - 1.18864562e-07 * T2 + + 3.01850054e-11 * T3 - 2.03260159e-15 * T4; + // species 17: HNO + species[17] = +2.58819802e+00 + 4.87708822e-03 * T - 2.29243315e-06 * T2 + + 5.82214028e-10 * T3 - 5.94811743e-14 * T4; + // species 18: NO + species[18] = +2.79462839e+00 + 2.12260586e-03 * T - 1.11936971e-06 * T2 + + 2.79521018e-10 * T3 - 2.68625363e-14 * T4; + // species 19: H2NO + species[19] = +3.36485636e+00 + 6.13307432e-03 * T - 2.48863886e-06 * T2 + + 4.83818467e-10 * T3 - 3.63995936e-14 * T4; + // species 20: NNH + species[20] = +3.42744423e+00 + 3.23295234e-03 * T - 1.17296299e-06 * T2 + + 1.90508356e-10 * T3 - 1.14491506e-14 * T4; + // species 21: N2O + species[21] = +3.61316907e+00 + 5.15970465e-03 * T - 2.97227625e-06 * T2 + + 8.00505298e-10 * T3 - 8.26331952e-14 * T4; + // species 22: N2H2 + species[22] = +1.53340891e+00 + 9.32034303e-03 * T - 4.46173127e-06 * T2 + + 1.03777534e-09 * T3 - 9.45361252e-14 * T4; + // species 23: N2H3 + species[23] = +3.20302281e+00 + 7.99162955e-03 * T - 3.10892955e-06 * T2 + + 5.91433018e-10 * T3 - 4.34549709e-14 * T4; + // species 24: N2H4 + species[24] = +3.21893892e+00 + 1.23204128e-02 * T - 5.44372150e-06 * T2 + + 1.22223350e-09 * T3 - 1.10736520e-13 * T4; + // species 25: CO2 + species[25] = +4.63651110e+00 + 2.74145690e-03 * T - 9.95897590e-07 * T2 + + 1.60386660e-10 * T3 - 9.16198570e-15 * T4; + // species 26: CO + species[26] = +3.04848590e+00 + 1.35172810e-03 * T - 4.85794050e-07 * T2 + + 7.88536440e-11 * T3 - 4.69807460e-15 * T4; + // species 27: CH4 + species[27] = +1.65326226e+00 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + 5.36483138e-10 * T3 - 3.14696758e-14 * T4; + // species 28: CH3 + species[28] = +2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4; + // species 29: CH3O2 + species[29] = +3.06355808e+00 + 1.41402571e-02 * T - 7.09719627e-06 * T2 + + 1.72124732e-09 * T3 - 1.63773189e-13 * T4; + // species 30: CH3O2H + species[30] = +4.20735213e+00 + 1.55094660e-02 * T - 7.66929578e-06 * T2 + + 1.83432162e-09 * T3 - 1.72492118e-13 * T4; + // species 31: CH2 + species[31] = +3.14631886e+00 + 3.03671259e-03 * T - 9.96474439e-07 * T2 + + 1.50483580e-10 * T3 - 8.57335515e-15 * T4; + // species 32: HCO + species[32] = +3.92001542e+00 + 2.52279324e-03 * T - 6.71004164e-07 * T2 + + 1.05615948e-10 * T3 - 7.43798261e-15 * T4; + // species 33: CH2O + species[33] = +3.16952665e+00 + 6.19320560e-03 * T - 2.25056366e-06 * T2 + + 3.65975660e-10 * T3 - 2.20149458e-14 * T4; + // species 34: C2H4 + species[34] = +1.60864693e+00 + 1.50609034e-02 * T - 7.03415503e-06 * T2 + + 1.60473454e-09 * T3 - 1.45035207e-13 * T4; + // species 35: CH3O + species[35] = +4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4; + // species 37: CH3OH + species[37] = +3.52726795e+00 + 1.03178783e-02 * T - 3.62892944e-06 * T2 + + 5.77448016e-10 * T3 - 3.42182632e-14 * T4; + // species 39: C2H6 + species[39] = +4.04666411e+00 + 1.53538802e-02 * T - 5.47039485e-06 * T2 + + 8.77826544e-10 * T3 - 5.23167531e-14 * T4; + // species 40: C2H3 + species[40] = +2.94703852e+00 + 1.03773732e-02 * T - 4.78133396e-06 * T2 + + 1.07695608e-09 * T3 - 9.62134934e-14 * T4; + // species 41: CH2CHO + species[41] = +3.63026330e+00 + 1.41239404e-02 * T - 7.16478146e-06 * T2 + + 1.76263004e-09 * T3 - 1.70391996e-13 * T4; + // species 43: C2H2 + species[43] = +4.65878489e+00 + 4.88396667e-03 * T - 1.60828888e-06 * T2 + + 2.46974544e-10 * T3 - 1.38605959e-14 * T4; + // species 44: CH2OH + species[44] = +5.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + + 3.23008173e-10 * T3 - 1.88125902e-14 * T4; + // species 45: C2H5O2 + species[45] = +4.70243558e+00 + 2.19598579e-02 * T - 1.10333734e-05 * T2 + + 2.67891041e-09 * T3 - 2.55189141e-13 * T4; + // species 46: C2H5O2H + species[46] = +5.36989360e+00 + 2.37894875e-02 * T - 1.18319887e-05 * T2 + + 2.84865959e-09 * T3 - 2.69529099e-13 * T4; + // species 48: CH3CHO + species[48] = +5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4; + // species 49: HCCO + species[49] = +5.91479333e+00 + 3.71408730e-03 * T - 1.30137010e-06 * T2 + + 2.06473345e-10 * T3 - 1.21476759e-14 * T4; + // species 50: C3H8 + species[50] = +1.40021346e+00 + 3.18420793e-02 * T - 1.56794640e-05 * T2 + + 3.74038679e-09 * T3 - 3.50970704e-13 * T4; + // species 51: NC3H7 + species[51] = +2.48159455e+00 + 2.69835428e-02 * T - 1.31599688e-05 * T2 + + 3.11464891e-09 * T3 - 2.90368978e-13 * T4; + // species 52: H2CN + species[52] = +2.29739405e+00 + 8.82572819e-03 * T - 4.40033873e-06 * T2 + + 1.06264316e-09 * T3 - 1.00386799e-13 * T4; + // species 54: NC3H7O2 + species[54] = +4.91998559e+00 + 3.15132726e-02 * T - 1.58821725e-05 * T2 + + 3.86554476e-09 * T3 - 3.68943114e-13 * T4; + // species 55: IC3H7 + species[55] = +1.28792104e+00 + 2.88132087e-02 * T - 1.42628492e-05 * T2 + + 3.41663382e-09 * T3 - 3.21641287e-13 * T4; + // species 56: C3H6 + species[56] = +1.92108263e+00 + 2.43339459e-02 * T - 1.16770827e-05 * T2 + + 2.72944510e-09 * T3 - 2.52017823e-13 * T4; + // species 57: C3H6OOH1-3 + species[57] = +7.23126530e+00 + 2.77429810e-02 * T - 1.37595857e-05 * T2 + + 3.30768532e-09 * T3 - 3.12714680e-13 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = +1.26078890e+01 + 2.93092235e-02 * T - 1.50840750e-05 * T2 + + 3.73118698e-09 * T3 - 3.60788937e-13 * T4; + // species 59: OCHCH2CH2O + species[59] = +1.08162478e+01 + 1.42673665e-02 * T - 5.07333766e-06 * T2 + + 8.11888154e-10 * T3 - 4.82713892e-14 * T4; + // species 60: C3KET13 + species[60] = +8.58106638e+00 + 2.73143185e-02 * T - 1.39521051e-05 * T2 + + 3.42955156e-09 * T3 - 3.29871443e-13 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = +6.21024884e-01 + 2.52931993e-02 * T - 1.60316189e-05 * T2 + + 4.91236912e-09 * T3 - 5.79965510e-13 * T4; + } else { + // species 53: CH3NO2 + species[53] = +8.37940446e+00 + 8.75823228e-03 * T - 3.06019682e-06 * T2 + + 4.81993353e-10 * T3 - 2.82476800e-14 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = +4.99492822e+00 + 7.27504908e-03 * T - 2.16744674e-06 * T2 - + 9.25637041e-11 * T3 + 1.12646950e-13 * T4; + } else { + // species 42: CH2CO + species[42] = +6.36467030e+00 + 5.45786699e-03 * T - 1.84268576e-06 * T2 + + 2.83411786e-10 * T3 - 1.63298616e-14 * T4; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +2.88976454e+00 + 2.09465776e-02 * T - 1.75190772e-05 * T2 + + 7.27819787e-09 * T3 - 1.18912344e-12 * T4; + } else { + // species 36: CH2O2H + species[36] = +9.24697852e+00 + 4.60845541e-03 * T - 1.53501472e-06 * T2 + + 2.34434830e-10 * T3 - 1.34573106e-14 * T4; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = +2.90353584e+00 + 1.77256708e-02 * T - 2.69624757e-06 * T2 - + 3.45830533e-09 * T3 + 1.25224784e-12 * T4; + } else { + // species 47: C2H5O + species[47] = +8.19120635e+00 + 1.10391986e-02 * T - 3.75270536e-06 * T2 + + 5.80275784e-10 * T3 - 3.35735146e-14 * T4; + } +} + +// compute the g/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +gibbs(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // species with no change across T + // species 0: HE + species[0] = -7.453750000000000e+02 * invT + 1.571276026000000e+00 - + 2.500000000000000e+00 * logT; + // species 2: H + species[2] = +2.547366000000000e+04 * invT + 2.946682850000000e+00 - + 2.500000000000000e+00 * logT; + // species 8: AR + species[8] = -7.453750000000000e+02 * invT - 1.879674910000000e+00 - + 2.500000000000000e+00 * logT; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +1.264908720000000e+04 * invT + 2.233190680000000e+00 - + 4.995018310000000e+00 * logT + 5.252724000000000e-03 * T - + 1.012191390000000e-05 * T2 + 5.603107975000000e-09 * T3 - + 1.249421435000000e-12 * T4; + } else { + // species 38: C2H5 + species[38] = +1.350307490000000e+04 * invT - 3.111958428000000e+01 + + 1.104893580000000e+00 * logT - 1.217559565000000e-02 * T + + 2.326885866666667e-06 * T2 - 3.248919141666667e-10 * T3 + + 2.086425600000000e-14 * T4; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = -9.179351730000000e+02 * invT + 1.661320882000000e+00 - + 2.344331120000000e+00 * logT - 3.990260375000000e-03 * T + + 3.246358500000000e-06 * T2 - 1.679767450000000e-09 * T3 + + 3.688058805000000e-13 * T4; + // species 3: O + species[3] = +2.912225920000000e+04 * invT + 1.116333640000000e+00 - + 3.168267100000000e+00 * logT + 1.639659420000000e-03 * T - + 1.107177326666667e-06 * T2 + 5.106721866666666e-10 * T3 - + 1.056329855000000e-13 * T4; + // species 4: OH + species[4] = +3.368898360000000e+03 * invT + 4.095982717000000e+00 - + 3.991984240000000e+00 * logT + 1.200533275000000e-03 * T - + 7.694400550000000e-07 * T2 + 3.232635883333333e-10 * T3 - + 6.815975100000000e-14 * T4; + // species 5: H2O + species[5] = -3.029372600000000e+04 * invT + 5.047644210000000e+00 - + 4.198635200000000e+00 * logT + 1.018200850000000e-03 * T - + 1.086723600000000e-06 * T2 + 4.573272416666666e-10 * T3 - + 8.859840000000001e-14 * T4; + // species 6: O2 + species[6] = -1.063943560000000e+03 * invT + 1.247806300000001e-01 - + 3.782456360000000e+00 * logT + 1.498367080000000e-03 * T - + 1.641217001666667e-06 * T2 + 8.067745908333334e-10 * T3 - + 1.621864185000000e-13 * T4; + // species 7: N2 + species[7] = -1.046976280000000e+03 * invT + 5.635349000000001e-01 - + 3.531005280000000e+00 * logT + 6.183049400000000e-05 * T + + 8.383323883333334e-08 * T2 - 2.029421766666667e-10 * T3 + + 7.044061750000001e-14 * T4; + // species 9: H2O2 + species[9] = -1.770674370000000e+04 * invT + 1.041418300000000e+00 - + 4.315151490000000e+00 * logT + 4.236953110000000e-04 * T - + 2.940072050000000e-06 * T2 + 1.889691200000000e-09 * T3 - + 4.544750790000000e-13 * T4; + // species 10: HO2 + species[10] = +2.640184850000000e+02 * invT + 5.851358700000002e-01 - + 4.301798070000000e+00 * logT + 2.374560485000000e-03 * T - + 3.526381750000000e-06 * T2 + 2.023032616666667e-09 * T3 - + 4.646126125000001e-13 * T4; + // species 11: NH3 + species[11] = -6.525488000000000e+03 * invT - 5.922786000000000e+00 - + 2.204352000000000e+00 * logT - 5.057380000000000e-03 * T + + 2.442108333333333e-06 * T2 - 1.206029166666667e-09 * T3 + + 2.664254500000000e-13 * T4; + // species 12: NH2 + species[12] = +2.124866730000000e+04 * invT + 3.201215712000000e+00 - + 3.978835380000000e+00 * logT + 2.569440440000000e-04 * T - + 4.473935933333333e-07 * T2 + 7.656938333333334e-11 * T3 + + 4.911255760000000e-15 * T4; + // species 13: NO2 + species[13] = +2.781306790000000e+03 * invT - 5.181193570000000e+00 - + 3.391009180000000e+00 * logT - 1.312241740000000e-03 * T - + 8.496505099999999e-07 * T2 + 6.351004108333333e-10 * T3 - + 1.399800675000000e-13 * T4; + // species 14: HONO + species[14] = -1.057228650000000e+04 * invT - 5.506971870000001e+00 - + 3.491066170000000e+00 * logT - 3.405584375000000e-03 * T + + 2.182385333333333e-07 * T2 + 1.951643366666667e-10 * T3 - + 5.946576749999999e-14 * T4; + // species 15: NH + species[15] = +4.178992680000000e+04 * invT + 1.417063570000000e+00 - + 3.446972090000000e+00 * logT - 2.789239090000000e-04 * T + + 3.338156000000000e-07 * T2 - 2.382941016666667e-10 * T3 + + 5.621714200000000e-14 * T4; + // species 16: N + species[16] = +5.607607100000000e+04 * invT - 1.695226830000000e+00 - + 2.499766430000000e+00 * logT - 2.510747970000000e-07 * T - + 3.218186850000000e-10 * T2 + 4.121938575000000e-13 * T3 - + 1.370447530000000e-16 * T4; + // species 17: HNO + species[17] = +1.176379250000000e+04 * invT + 2.763695520000000e+00 - + 4.519880780000000e+00 * logT + 2.712538115000000e-03 * T - + 2.837327266666667e-06 * T2 + 1.239234766666667e-09 * T3 - + 2.223817490000000e-13 * T4; + // species 18: NO + species[18] = +9.770186790000000e+03 * invT + 1.610656550000000e+00 - + 4.150366870000000e+00 * logT + 2.044450040000000e-03 * T - + 1.563452876666667e-06 * T2 + 6.257574174999999e-10 * T3 - + 1.058713990000000e-13 * T4; + // species 19: H2NO + species[19] = +6.595072150000000e+03 * invT - 4.865122200000003e-01 - + 3.933708690000000e+00 * logT - 1.105878025000000e-03 * T - + 9.770336683333334e-07 * T2 + 5.607764799999999e-10 * T3 - + 1.089180855000000e-13 * T4; + // species 20: NNH + species[20] = +2.883237930000000e+04 * invT + 9.692286999999999e-01 - + 4.254746320000000e+00 * logT + 1.725491490000000e-03 * T - + 2.296478316666667e-06 * T2 + 1.110531200000000e-09 * T3 - + 2.205116985000000e-13 * T4; + // species 21: N2O + species[21] = +8.849386210000001e+03 * invT - 7.311359789999999e+00 - + 2.491263560000000e+00 * logT - 4.581124880000000e-03 * T + + 1.374746421666667e-06 * T2 - 3.194080475000000e-10 * T3 + + 3.597308920000000e-14 * T4; + // species 22: N2H2 + species[22] = +2.329535300000000e+04 * invT + 5.052370799999997e-01 - + 4.065908700000000e+00 * logT + 2.170122090000000e-03 * T - + 3.554171933333334e-06 * T2 + 1.640332333333333e-09 * T3 - + 2.984275860000000e-13 * T4; + // species 23: N2H3 + species[23] = +2.575228090000000e+04 * invT - 1.779419120000000e+00 - + 3.802718620000000e+00 * logT - 2.763820705000000e-03 * T - + 1.141433368333333e-07 * T2 + 1.669137441666667e-10 * T3 - + 3.107228710000000e-14 * T4; + // species 24: N2H4 + species[24] = +1.096526510000000e+04 * invT - 1.662941795500000e+01 - + 9.425429450000000e-01 * logT - 1.067441355000000e-02 * T + + 3.145098100000000e-06 * T2 - 8.413590583333334e-10 * T3 + + 1.154981460000000e-13 * T4; + // species 25: CO2 + species[25] = -4.837197100000000e+04 * invT - 7.544090500000000e+00 - + 2.356813000000000e+00 * logT - 4.492064950000000e-03 * T + + 1.187010533333333e-06 * T2 - 2.047750666666667e-10 * T3 + + 7.144273999999999e-15 * T4; + // species 26: CO + species[26] = -1.434408600000000e+04 * invT + 7.112420000000030e-02 - + 3.579533500000000e+00 * logT + 3.051768450000000e-04 * T - + 1.694690500000000e-07 * T2 - 7.558382166666667e-11 * T3 + + 4.522122450000000e-14 * T4; + // species 27: CH4 + species[27] = -1.024659830000000e+04 * invT + 9.787603100000000e+00 - + 5.149114680000000e+00 * logT + 6.831100450000000e-03 * T - + 8.190898683333333e-06 * T2 + 4.035389725000000e-09 * T3 - + 8.330172050000000e-13 * T4; + // species 28: CH3 + species[28] = +1.642271600000000e+04 * invT + 1.983644300000000e+00 - + 3.657179700000000e+00 * logT - 1.063298950000000e-03 * T - + 9.097313833333333e-07 * T2 + 5.515083583333334e-10 * T3 - + 1.232853700000000e-13 * T4; + // species 29: CH3O2 + species[29] = -1.164952560000000e+02 * invT + 3.963130920000000e+00 - + 5.528045800000000e+00 * logT + 4.386953350000000e-03 * T - + 8.933326650000000e-06 * T2 + 5.186421316666667e-09 * T3 - + 1.177352495000000e-12 * T4; + // species 30: CH3O2H + species[30] = -1.701487660000000e+04 * invT - 2.758488600000000e-01 - + 4.658542730000000e+00 * logT - 1.553268245000000e-04 * T - + 7.095299350000000e-06 * T2 + 4.706397883333333e-09 * T3 - + 1.132256695000000e-12 * T4; + // species 31: CH2 + species[31] = +4.587238660000000e+04 * invT + 1.964599010000000e+00 - + 3.717578460000000e+00 * logT - 6.369563000000000e-04 * T - + 3.622454183333334e-07 * T2 + 2.907154166666667e-10 * T3 - + 8.260443300000000e-14 * T4; + // species 32: HCO + species[32] = +3.872411850000000e+03 * invT + 9.291974100000004e-01 - + 4.237546100000000e+00 * logT + 1.660376285000000e-03 * T - + 2.333837733333333e-06 * T2 + 1.118666625000000e-09 * T3 - + 2.187081040000000e-13 * T4; + // species 33: CH2O + species[33] = -1.437919530000000e+04 * invT + 4.190925062000000e+00 - + 4.793723120000000e+00 * logT + 4.954166610000000e-03 * T - + 6.220333166666666e-06 * T2 + 3.160710308333333e-09 * T3 - + 6.588632050000001e-13 * T4; + // species 34: C2H4 + species[34] = +5.015975560000000e+03 * invT + 1.329976070000000e+00 - + 4.247607310000000e+00 * logT + 4.963474345000000e-03 * T - + 1.022316885000000e-05 * T2 + 6.053593575000000e-09 * T3 - + 1.403927290000000e-12 * T4; + // species 35: CH3O + species[35] = +1.295697600000000e+03 * invT - 2.860603620000000e+00 - + 3.711805020000000e+00 * logT + 1.402316530000000e-03 * T - + 6.275849516666667e-06 * T2 + 3.942267408333333e-09 * T3 - + 9.329421000000001e-13 * T4; + // species 37: CH3OH + species[37] = -2.561197360000000e+04 * invT + 6.555841018000001e+00 - + 5.658510510000000e+00 * logT + 8.149170950000000e-03 * T - + 1.153230260000000e-05 * T2 + 6.319774383333334e-09 * T3 - + 1.402137750000000e-12 * T4; + // species 39: C2H6 + species[39] = -1.152220560000000e+04 * invT + 1.624635780000000e+00 - + 4.291425720000000e+00 * logT + 2.750774505000000e-03 * T - + 9.990640966666668e-06 * T2 + 5.903887241666666e-09 * T3 - + 1.343429180000000e-12 * T4; + // species 40: C2H3 + species[40] = +3.456684800000000e+04 * invT - 5.536502440000000e+00 - + 3.145128970000000e+00 * logT - 1.141527865000000e-03 * T - + 3.965356833333333e-06 * T2 + 2.813457050000000e-09 * T3 - + 7.032489599999999e-13 * T4; + // species 41: CH2CHO + species[41] = +1.071637040000000e+03 * invT - 1.853336159600000e+01 - + 9.863110040000000e-01 * logT - 1.124601080000000e-02 * T + + 2.746882266666667e-06 * T2 - 4.888476991666666e-10 * T3 + + 3.407755735000000e-14 * T4; + // species 43: C2H2 + species[43] = +2.642898080000000e+04 * invT - 1.313099641800000e+01 - + 8.086796820000000e-01 * logT - 1.168078810000000e-02 * T + + 5.919537233333333e-06 * T2 - 2.334607983333333e-09 * T3 + + 4.250375825000001e-13 * T4; + // species 44: CH2OH + species[44] = -3.500728900000000e+03 * invT + 1.169208670000000e+00 - + 4.478343670000000e+00 * logT + 6.753515500000000e-04 * T - + 4.641416333333334e-06 * T2 + 3.040575500000000e-09 * T3 - + 7.395372499999999e-13 * T4; + // species 45: C2H5O2 + species[45] = -4.814070360000000e+03 * invT + 1.038499390000000e+00 - + 5.410243750000000e+00 * logT + 3.469710115000000e-04 * T - + 1.058894065000000e-05 * T2 + 6.982008658333334e-09 * T3 - + 1.679339980000000e-12 * T4; + // species 46: C2H5O2H + species[46] = -2.159825120000000e+04 * invT - 3.486794700000004e-01 - + 5.066946980000000e+00 * logT - 3.765038365000000e-03 * T - + 8.049722333333334e-06 * T2 + 5.802168874999999e-09 * T3 - + 1.431859585000000e-12 * T4; + // species 48: CH3CHO + species[48] = -2.157287800000000e+04 * invT + 6.264436000000000e-01 - + 4.729459500000000e+00 * logT + 1.596642900000000e-03 * T - + 7.922486833333334e-06 * T2 + 4.788217583333333e-09 * T3 - + 1.096555600000000e-12 * T4; + // species 49: HCCO + species[49] = +2.016338400000000e+04 * invT - 1.182074931000000e+01 - + 1.876079690000000e+00 * logT - 1.106027090000000e-02 * T + + 5.981155416666667e-06 * T2 - 2.545021175000000e-09 * T3 + + 5.064053450000001e-13 * T4; + // species 50: C3H8 + species[50] = -1.452638560000000e+04 * invT - 3.491753800000001e-01 - + 4.405444970000000e+00 * logT - 7.494147150000000e-04 * T - + 1.136211138333333e-05 * T2 + 7.279322775000000e-09 * T3 - + 1.711358775000000e-12 * T4; + // species 51: NC3H7 + species[51] = +1.038755230000000e+04 * invT - 3.470699850000000e+00 - + 4.171151010000000e+00 * logT - 1.757823275000000e-03 * T - + 9.588709983333333e-06 * T2 + 6.410995650000000e-09 * T3 - + 1.542116940000000e-12 * T4; + // species 52: H2CN + species[52] = +2.759557120000000e+04 * invT - 6.234720290000000e+00 - + 2.853937370000000e+00 * logT - 2.461452395000000e-03 * T - + 6.614785933333334e-07 * T2 + 5.161233741666666e-10 * T3 - + 1.066403325000000e-13 * T4; + // species 54: NC3H7O2 + species[54] = -7.545941900000000e+03 * invT - 1.468788560000000e+00 - + 5.470423830000000e+00 * logT - 4.018628960000000e-03 * T - + 1.038948895000000e-05 * T2 + 7.245037125000000e-09 * T3 - + 1.757175870000000e-12 * T4; + // species 55: IC3H7 + species[55] = +8.553147499999999e+03 * invT + 6.825200627000000e+00 - + 6.269345470000000e+00 * logT + 6.023052000000000e-03 * T - + 1.506915170000000e-05 * T2 + 8.821787500000000e-09 * T3 - + 2.007828555000000e-12 * T4; + // species 56: C3H6 + species[56] = +7.632410940000000e+02 * invT - 1.419113200000000e+00 - + 4.310091580000000e+00 * logT + 5.351592200000000e-04 * T - + 9.899538366666666e-06 * T2 + 6.225932683333333e-09 * T3 - + 1.456478095000000e-12 * T4; + // species 57: C3H6OOH1-3 + species[57] = +6.526165910000000e+02 * invT - 1.657426170000000e+00 - + 5.500789430000000e+00 * logT - 7.524996250000000e-03 * T - + 7.569086883333334e-06 * T2 + 6.046797100000000e-09 * T3 - + 1.540294665000000e-12 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = -1.777091480000000e+04 * invT + 8.165539790000000e+00 - + 7.247814750000000e+00 * logT - 1.644642205000000e-02 * T - + 2.174931816666667e-06 * T2 + 3.636512183333333e-09 * T3 - + 1.032566600000000e-12 * T4; + // species 59: OCHCH2CH2O + species[59] = -1.427938360000000e+04 * invT - 3.186693936800000e+01 + + 5.008380680000000e-01 * logT - 2.599340405000000e-02 * T + + 1.128159153333333e-05 * T2 - 4.844065466666667e-09 * T3 + + 1.057565680000000e-12 * T4; + // species 60: C3KET13 + species[60] = -3.420388350000000e+04 * invT + 1.210110812000000e+01 - + 7.598208740000000e+00 * logT - 1.153120915000000e-02 * T - + 1.151401116666667e-06 * T2 + 1.861314183333333e-09 * T3 - + 4.904848175000000e-13 * T4; + } else { + // species 1: H2 + species[1] = -8.130655810000000e+02 * invT + 3.957194400000000e+00 - + 2.932865750000000e+00 * logT - 4.133040130000000e-04 * T + + 2.440039400000000e-08 * T2 - 1.284170116666667e-12 * T3 + + 3.444024000000000e-17 * T4; + // species 3: O + species[3] = +2.922601200000000e+04 * invT - 2.378657600000000e+00 - + 2.543636970000000e+00 * logT + 1.365812430000000e-05 * T + + 6.983825333333333e-10 * T2 - 4.129015375000000e-13 * T3 + + 2.397768470000000e-17 * T4; + // species 4: OH + species[4] = +3.697808080000000e+03 * invT - 3.006416189999999e+00 - + 2.838530330000000e+00 * logT - 5.537064450000000e-04 * T + + 4.900003483333333e-08 * T2 - 3.505822741666666e-12 * T3 + + 1.211449450000000e-16 * T4; + // species 5: H2O + species[5] = -2.988589400000000e+04 * invT - 4.205511100000001e+00 - + 2.677038900000000e+00 * logT - 1.486590800000000e-03 * T + + 1.289614816666667e-07 * T2 - 7.869459500000001e-12 * T3 + + 2.134499550000000e-16 * T4; + // species 6: O2 + species[6] = -1.215977180000000e+03 * invT + 2.455978599999997e-01 - + 3.660960650000000e+00 * logT - 3.281829055000000e-04 * T + + 2.352493783333333e-08 * T2 - 1.714982791666666e-12 * T3 + + 6.495671800000001e-17 * T4; + // species 7: N2 + species[7] = -9.239486879999999e+02 * invT - 2.919311250000000e+00 - + 2.952576370000000e+00 * logT - 6.984502000000001e-04 * T + + 8.210526716666667e-08 * T2 - 6.550084958333333e-12 * T3 + + 2.303776020000000e-16 * T4; + // species 9: H2O2 + species[9] = -1.800717750000000e+04 * invT + 3.914802356000000e+00 - + 4.579773050000000e+00 * logT - 2.026630015000000e-03 * T + + 2.164078833333333e-07 * T2 - 1.651761666666667e-11 * T3 + + 5.698439600000000e-16 * T4; + // species 10: HO2 + species[10] = +3.102068390000000e+01 * invT + 1.214610690000000e+00 - + 4.172287410000000e+00 * logT - 9.405881350000000e-04 * T + + 5.771288100000000e-08 * T2 - 1.622146241666667e-12 * T3 - + 8.812845250000000e-18 * T4; + // species 11: NH3 + species[11] = -6.493270000000000e+03 * invT - 5.010192999999999e+00 - + 2.461904000000000e+00 * logT - 3.029583000000000e-03 * T + + 3.341628333333333e-07 * T2 - 2.613335833333333e-11 * T3 + + 9.691585000000000e-16 * T4; + // species 12: NH2 + species[12] = +2.159095860000000e+04 * invT - 5.025330030000000e+00 - + 2.628396100000000e+00 * logT - 1.721899440000000e-03 * T + + 1.810106083333333e-07 * T2 - 1.255950316666667e-11 * T3 + + 2.297116400000000e-16 * T4; + // species 13: NO2 + species[13] = +2.572161370000000e+03 * invT - 2.874441610000000e+00 - + 3.652392790000000e+00 * logT - 2.358161550000000e-03 * T + + 4.576529133333334e-07 * T2 - 6.211523616666667e-11 * T3 + + 3.819455540000000e-15 * T4; + // species 14: HONO + species[14] = -1.081227690000000e+04 * invT - 8.884316200000004e-01 - + 4.199666710000000e+00 * logT - 2.971086690000000e-03 * T + + 4.923413900000000e-07 * T2 - 5.998718225000000e-11 * T3 + + 3.374545305000000e-15 * T4; + // species 15: NH + species[15] = +4.197070450000000e+04 * invT - 1.879557390000000e+00 - + 2.951009550000000e+00 * logT - 4.549972195000000e-04 * T + + 1.392637398333333e-08 * T2 + 4.310933558333333e-12 * T3 - + 5.699071800000000e-16 * T4; + // species 16: N + species[16] = +5.610515120000000e+04 * invT - 2.233014610000000e+00 - + 2.416042450000000e+00 * logT - 8.733188300000000e-05 * T + + 1.981076033333333e-08 * T2 - 2.515417116666667e-12 * T3 + + 1.016300795000000e-16 * T4; + // species 17: HNO + species[17] = +1.202135740000000e+04 * invT - 7.843381579999999e+00 - + 2.588198020000000e+00 * logT - 2.438544110000000e-03 * T + + 3.820721916666667e-07 * T2 - 4.851783566666666e-11 * T3 + + 2.974058715000000e-15 * T4; + // species 18: NO + species[18] = +1.000190690000000e+04 * invT - 6.088598350000000e+00 - + 2.794628390000000e+00 * logT - 1.061302930000000e-03 * T + + 1.865616183333333e-07 * T2 - 2.329341816666667e-11 * T3 + + 1.343126815000000e-15 * T4; + // species 19: H2NO + species[19] = +6.626547170000000e+03 * invT - 3.388270940000000e+00 - + 3.364856360000000e+00 * logT - 3.066537160000000e-03 * T + + 4.147731433333334e-07 * T2 - 4.031820558333333e-11 * T3 + + 1.819979680000000e-15 * T4; + // species 20: NNH + species[20] = +2.880677400000000e+04 * invT - 2.964648100000000e+00 - + 3.427444230000000e+00 * logT - 1.616476170000000e-03 * T + + 1.954938316666667e-07 * T2 - 1.587569633333333e-11 * T3 + + 5.724575300000000e-16 * T4; + // species 21: N2O + species[21] = +8.600751259999999e+03 * invT - 6.556394999999999e-01 - + 3.613169070000000e+00 * logT - 2.579852325000000e-03 * T + + 4.953793750000000e-07 * T2 - 6.670877483333334e-11 * T3 + + 4.131659760000000e-15 * T4; + // species 22: N2H2 + species[22] = +2.362532360000000e+04 * invT - 1.336246329000000e+01 - + 1.533408910000000e+00 * logT - 4.660171515000000e-03 * T + + 7.436218783333333e-07 * T2 - 8.648127833333334e-11 * T3 + + 4.726806260000000e-15 * T4; + // species 23: N2H3 + species[23] = +2.586895980000000e+04 * invT - 5.255999330000000e+00 - + 3.203022810000000e+00 * logT - 3.995814775000000e-03 * T + + 5.181549249999999e-07 * T2 - 4.928608483333334e-11 * T3 + + 2.172748545000000e-15 * T4; + // species 24: N2H4 + species[24] = +1.050612740000000e+04 * invT - 3.351434900000001e+00 - + 3.218938920000000e+00 * logT - 6.160206400000000e-03 * T + + 9.072869166666667e-07 * T2 - 1.018527916666667e-10 * T3 + + 5.536826000000000e-15 * T4; + // species 25: CO2 + species[25] = -4.902490400000000e+04 * invT + 6.571406600000000e+00 - + 4.636511100000000e+00 * logT - 1.370728450000000e-03 * T + + 1.659829316666667e-07 * T2 - 1.336555500000000e-11 * T3 + + 4.580992850000000e-16 * T4; + // species 26: CO + species[26] = -1.426611700000000e+04 * invT - 2.968611800000000e+00 - + 3.048485900000000e+00 * logT - 6.758640500000000e-04 * T + + 8.096567500000000e-08 * T2 - 6.571137000000000e-12 * T3 + + 2.349037300000000e-16 * T4; + // species 27: CH4 + species[27] = -1.000959360000000e+04 * invT - 8.251800570000000e+00 - + 1.653262260000000e+00 * logT - 5.013154950000000e-03 * T + + 5.527687300000000e-07 * T2 - 4.470692816666667e-11 * T3 + + 1.573483790000000e-15 * T4; + // species 28: CH3 + species[28] = +1.650951300000000e+04 * invT - 1.744359300000000e+00 - + 2.978120600000000e+00 * logT - 2.898926000000000e-03 * T + + 3.292633333333333e-07 * T2 - 2.560815833333334e-11 * T3 + + 8.958708000000000e-16 * T4; + // species 29: CH3O2 + species[29] = -1.241152320000000e+02 * invT - 7.568120520000001e+00 - + 3.063558080000000e+00 * logT - 7.070128550000000e-03 * T + + 1.182866045000000e-06 * T2 - 1.434372766666667e-10 * T3 + + 8.188659449999999e-15 * T4; + // species 30: CH3O2H + species[30] = -1.743031040000000e+04 * invT - 3.286173999999953e-02 - + 4.207352130000000e+00 * logT - 7.754733000000000e-03 * T + + 1.278215963333333e-06 * T2 - 1.528601350000000e-10 * T3 + + 8.624605899999999e-15 * T4; + // species 31: CH2 + species[31] = +4.604126050000000e+04 * invT - 1.577098250000000e+00 - + 3.146318860000000e+00 * logT - 1.518356295000000e-03 * T + + 1.660790731666667e-07 * T2 - 1.254029833333333e-11 * T3 + + 4.286677575000000e-16 * T4; + // species 32: HCO + species[32] = +3.653429280000000e+03 * invT + 3.392448600000000e-01 - + 3.920015420000000e+00 * logT - 1.261396620000000e-03 * T + + 1.118340273333333e-07 * T2 - 8.801329000000001e-12 * T3 + + 3.718991305000000e-16 * T4; + // species 33: CH2O + species[33] = -1.454868310000000e+04 * invT - 2.872552330000000e+00 - + 3.169526650000000e+00 * logT - 3.096602800000000e-03 * T + + 3.750939433333333e-07 * T2 - 3.049797166666667e-11 * T3 + + 1.100747290000000e-15 * T4; + // species 34: C2H4 + species[34] = +5.034817780000000e+03 * invT - 1.104361817000000e+01 - + 1.608646930000000e+00 * logT - 7.530451700000000e-03 * T + + 1.172359171666667e-06 * T2 - 1.337278783333333e-10 * T3 + + 7.251760349999999e-15 * T4; + // species 35: CH3O + species[35] = +3.781119400000000e+02 * invT + 6.724592660000000e+00 - + 4.757792380000000e+00 * logT - 3.720712370000000e-03 * T + + 4.495086266666666e-07 * T2 - 3.650754200000000e-11 * T3 + + 1.317685490000000e-15 * T4; + // species 37: CH3OH + species[37] = -2.600288340000000e+04 * invT - 1.640318980000000e+00 - + 3.527267950000000e+00 * logT - 5.158939150000000e-03 * T + + 6.048215733333333e-07 * T2 - 4.812066800000000e-11 * T3 + + 1.710913160000000e-15 * T4; + // species 39: C2H6 + species[39] = -1.244734990000000e+04 * invT + 5.015362423000000e+00 - + 4.046664110000000e+00 * logT - 7.676940100000000e-03 * T + + 9.117324750000000e-07 * T2 - 7.315221200000000e-11 * T3 + + 2.615837655000000e-15 * T4; + // species 40: C2H3 + species[40] = +3.436489970000000e+04 * invT - 5.222857830000001e+00 - + 2.947038520000000e+00 * logT - 5.188686600000000e-03 * T + + 7.968889933333333e-07 * T2 - 8.974634000000001e-11 * T3 + + 4.810674670000000e-15 * T4; + // species 41: CH2CHO + species[41] = +4.298750720000000e+02 * invT - 2.575516670000000e+00 - + 3.630263300000000e+00 * logT - 7.061970200000000e-03 * T + + 1.194130243333333e-06 * T2 - 1.468858366666667e-10 * T3 + + 8.519599799999999e-15 * T4; + // species 43: C2H2 + species[43] = +2.575940420000000e+04 * invT + 8.657166830000000e+00 - + 4.658784890000000e+00 * logT - 2.441983335000000e-03 * T + + 2.680481466666667e-07 * T2 - 2.058121200000000e-11 * T3 + + 6.930297950000000e-16 * T4; + // species 44: CH2OH + species[44] = -4.034096400000000e+03 * invT + 6.940058629999999e+00 - + 5.093143700000000e+00 * logT - 2.973806300000000e-03 * T + + 3.441624333333333e-07 * T2 - 2.691734775000000e-11 * T3 + + 9.406295100000001e-16 * T4; + // species 45: C2H5O2 + species[45] = -5.424845540000000e+03 * invT + 1.172124420000000e+00 - + 4.702435580000000e+00 * logT - 1.097992895000000e-02 * T + + 1.838895566666666e-06 * T2 - 2.232425341666667e-10 * T3 + + 1.275945705000000e-14 * T4; + // species 46: C2H5O2H + species[46] = -2.232478970000000e+04 * invT + 5.172746154000000e+00 - + 5.369893600000000e+00 * logT - 1.189474375000000e-02 * T + + 1.971998116666666e-06 * T2 - 2.373882991666667e-10 * T3 + + 1.347645495000000e-14 * T4; + // species 48: CH3CHO + species[48] = -2.259312200000000e+04 * invT + 8.884902499999999e+00 - + 5.404110800000000e+00 * logT - 5.861529500000000e-03 * T + + 7.043856166666666e-07 * T2 - 5.697704250000000e-11 * T3 + + 2.049243150000000e-15 * T4; + // species 49: HCCO + species[49] = +1.935963010000000e+04 * invT + 1.142046602000000e+01 - + 5.914793330000000e+00 * logT - 1.857043650000000e-03 * T + + 2.168950166666666e-07 * T2 - 1.720611208333333e-11 * T3 + + 6.073837949999999e-16 * T4; + // species 50: C3H8 + species[50] = -1.459950410000000e+04 * invT - 1.397707694000000e+01 - + 1.400213460000000e+00 * logT - 1.592103965000000e-02 * T + + 2.613244000000000e-06 * T2 - 3.116988991666667e-10 * T3 + + 1.754853520000000e-14 * T4; + // species 51: NC3H7 + species[51] = +1.012212920000000e+04 * invT - 9.810495050000000e+00 - + 2.481594550000000e+00 * logT - 1.349177140000000e-02 * T + + 2.193328133333333e-06 * T2 - 2.595540758333333e-10 * T3 + + 1.451844890000000e-14 * T4; + // species 52: H2CN + species[52] = +2.762304740000000e+04 * invT - 9.057100850000001e+00 - + 2.297394050000000e+00 * logT - 4.412864095000000e-03 * T + + 7.333897883333332e-07 * T2 - 8.855359666666667e-11 * T3 + + 5.019339950000000e-15 * T4; + // species 54: NC3H7O2 + species[54] = -8.259481080000000e+03 * invT - 6.450953000000048e-02 - + 4.919985590000000e+00 * logT - 1.575663630000000e-02 * T + + 2.647028750000000e-06 * T2 - 3.221287300000000e-10 * T3 + + 1.844715570000000e-14 * T4; + // species 55: IC3H7 + species[55] = +8.773623640000000e+03 * invT - 1.773977696000000e+01 - + 1.287921040000000e+00 * logT - 1.440660435000000e-02 * T + + 2.377141533333334e-06 * T2 - 2.847194850000000e-10 * T3 + + 1.608206435000000e-14 * T4; + // species 56: C3H6 + species[56] = +6.577121230000000e+02 * invT - 1.197555247000000e+01 - + 1.921082630000000e+00 * logT - 1.216697295000000e-02 * T + + 1.946180450000000e-06 * T2 - 2.274537583333333e-10 * T3 + + 1.260089115000000e-14 * T4; + // species 57: C3H6OOH1-3 + species[57] = -4.432422630000000e+02 * invT + 1.264278677000000e+01 - + 7.231265300000000e+00 * logT - 1.387149050000000e-02 * T + + 2.293264283333333e-06 * T2 - 2.756404433333333e-10 * T3 + + 1.563573400000000e-14 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = -1.960119920000000e+04 * invT + 4.343798900000000e+01 - + 1.260788900000000e+01 * logT - 1.465461175000000e-02 * T + + 2.514012500000000e-06 * T2 - 3.109322483333334e-10 * T3 + + 1.803944685000000e-14 * T4; + // species 59: OCHCH2CH2O + species[59] = -1.750020330000000e+04 * invT + 3.738459810000000e+01 - + 1.081624780000000e+01 * logT - 7.133683250000000e-03 * T + + 8.455562766666667e-07 * T2 - 6.765734616666667e-11 * T3 + + 2.413569460000000e-15 * T4; + // species 60: C3KET13 + species[60] = -3.477260420000000e+04 * invT + 1.974849878000000e+01 - + 8.581066379999999e+00 * logT - 1.365715925000000e-02 * T + + 2.325350850000000e-06 * T2 - 2.857959633333333e-10 * T3 + + 1.649357215000000e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = -1.013538600000000e+04 * invT - 2.232657811600000e+01 - + 6.210248840000000e-01 * logT - 1.264659965000000e-02 * T + + 2.671936483333333e-06 * T2 - 4.093640933333333e-10 * T3 + + 2.899827550000000e-14 * T4; + } else { + // species 53: CH3NO2 + species[53] = -1.299593590000000e+04 * invT + 2.767588776000000e+01 - + 8.379404460000000e+00 * logT - 4.379116140000000e-03 * T + + 5.100328033333333e-07 * T2 - 4.016611275000000e-11 * T3 + + 1.412384000000000e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = -7.590996660000000e+03 * invT + 6.507518290000000e+00 - + 4.994928220000000e+00 * logT - 3.637524540000000e-03 * T + + 3.612411233333333e-07 * T2 + 7.713642008333333e-12 * T3 - + 5.632347500000000e-15 * T4; + } else { + // species 42: CH2CO + species[42] = -8.247209120000000e+03 * invT + 1.579422509000000e+01 - + 6.364670300000000e+00 * logT - 2.728933495000000e-03 * T + + 3.071142933333333e-07 * T2 - 2.361764883333333e-11 * T3 + + 8.164930800000000e-16 * T4; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +6.123906200000000e+03 * invT - 9.490443060000000e+00 - + 2.889764540000000e+00 * logT - 1.047328880000000e-02 * T + + 2.919846200000000e-06 * T2 - 6.065164891666667e-10 * T3 + + 5.945617200000000e-14 * T4; + } else { + // species 36: CH2O2H + species[36] = +4.115299530000000e+03 * invT + 3.039730332000000e+01 - + 9.246978520000001e+00 * logT - 2.304227705000000e-03 * T + + 2.558357866666667e-07 * T2 - 1.953623583333333e-11 * T3 + + 6.728655300000000e-16 * T4; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = -3.289302900000000e+03 * invT - 8.451023259999999e+00 - + 2.903535840000000e+00 * logT - 8.862835400000000e-03 * T + + 4.493745950000000e-07 * T2 + 2.881921108333333e-10 * T3 - + 6.261239200000000e-14 * T4; + } else { + // species 47: C2H5O + species[47] = -5.668472080000000e+03 * invT + 2.720434075000000e+01 - + 8.191206350000000e+00 * logT - 5.519599300000000e-03 * T + + 6.254508933333333e-07 * T2 - 4.835631533333333e-11 * T3 + + 1.678675730000000e-15 * T4; + } +} + +// compute the a/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +helmholtz(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // species with no change across T + // species 0: HE + species[0] = -7.45375000e+02 * invT + 5.71276026e-01 - 2.50000000e+00 * logT; + // species 2: H + species[2] = +2.54736600e+04 * invT + 1.94668285e+00 - 2.50000000e+00 * logT; + // species 8: AR + species[8] = -7.45375000e+02 * invT - 2.87967491e+00 - 2.50000000e+00 * logT; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +1.26490872e+04 * invT + 1.23319068e+00 - + 4.99501831e+00 * logT + 5.25272400e-03 * T - + 1.01219139e-05 * T2 + 5.60310797e-09 * T3 - + 1.24942144e-12 * T4; + } else { + // species 38: C2H5 + species[38] = +1.35030749e+04 * invT - 3.21195843e+01 + + 1.10489358e+00 * logT - 1.21755957e-02 * T + + 2.32688587e-06 * T2 - 3.24891914e-10 * T3 + + 2.08642560e-14 * T4; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = -9.17935173e+02 * invT + 6.61320882e-01 - + 2.34433112e+00 * logT - 3.99026037e-03 * T + + 3.24635850e-06 * T2 - 1.67976745e-09 * T3 + + 3.68805881e-13 * T4; + // species 3: O + species[3] = +2.91222592e+04 * invT + 1.16333640e-01 - + 3.16826710e+00 * logT + 1.63965942e-03 * T - + 1.10717733e-06 * T2 + 5.10672187e-10 * T3 - + 1.05632985e-13 * T4; + // species 4: OH + species[4] = +3.36889836e+03 * invT + 3.09598272e+00 - + 3.99198424e+00 * logT + 1.20053327e-03 * T - + 7.69440055e-07 * T2 + 3.23263588e-10 * T3 - + 6.81597510e-14 * T4; + // species 5: H2O + species[5] = -3.02937260e+04 * invT + 4.04764421e+00 - + 4.19863520e+00 * logT + 1.01820085e-03 * T - + 1.08672360e-06 * T2 + 4.57327242e-10 * T3 - + 8.85984000e-14 * T4; + // species 6: O2 + species[6] = -1.06394356e+03 * invT - 8.75219370e-01 - + 3.78245636e+00 * logT + 1.49836708e-03 * T - + 1.64121700e-06 * T2 + 8.06774591e-10 * T3 - + 1.62186418e-13 * T4; + // species 7: N2 + species[7] = -1.04697628e+03 * invT - 4.36465100e-01 - + 3.53100528e+00 * logT + 6.18304940e-05 * T + + 8.38332388e-08 * T2 - 2.02942177e-10 * T3 + + 7.04406175e-14 * T4; + // species 9: H2O2 + species[9] = -1.77067437e+04 * invT + 4.14183000e-02 - + 4.31515149e+00 * logT + 4.23695311e-04 * T - + 2.94007205e-06 * T2 + 1.88969120e-09 * T3 - + 4.54475079e-13 * T4; + // species 10: HO2 + species[10] = +2.64018485e+02 * invT - 4.14864130e-01 - + 4.30179807e+00 * logT + 2.37456049e-03 * T - + 3.52638175e-06 * T2 + 2.02303262e-09 * T3 - + 4.64612613e-13 * T4; + // species 11: NH3 + species[11] = -6.52548800e+03 * invT - 6.92278600e+00 - + 2.20435200e+00 * logT - 5.05738000e-03 * T + + 2.44210833e-06 * T2 - 1.20602917e-09 * T3 + + 2.66425450e-13 * T4; + // species 12: NH2 + species[12] = +2.12486673e+04 * invT + 2.20121571e+00 - + 3.97883538e+00 * logT + 2.56944044e-04 * T - + 4.47393593e-07 * T2 + 7.65693833e-11 * T3 + + 4.91125576e-15 * T4; + // species 13: NO2 + species[13] = +2.78130679e+03 * invT - 6.18119357e+00 - + 3.39100918e+00 * logT - 1.31224174e-03 * T - + 8.49650510e-07 * T2 + 6.35100411e-10 * T3 - + 1.39980068e-13 * T4; + // species 14: HONO + species[14] = -1.05722865e+04 * invT - 6.50697187e+00 - + 3.49106617e+00 * logT - 3.40558437e-03 * T + + 2.18238533e-07 * T2 + 1.95164337e-10 * T3 - + 5.94657675e-14 * T4; + // species 15: NH + species[15] = +4.17899268e+04 * invT + 4.17063570e-01 - + 3.44697209e+00 * logT - 2.78923909e-04 * T + + 3.33815600e-07 * T2 - 2.38294102e-10 * T3 + + 5.62171420e-14 * T4; + // species 16: N + species[16] = +5.60760710e+04 * invT - 2.69522683e+00 - + 2.49976643e+00 * logT - 2.51074797e-07 * T - + 3.21818685e-10 * T2 + 4.12193857e-13 * T3 - + 1.37044753e-16 * T4; + // species 17: HNO + species[17] = +1.17637925e+04 * invT + 1.76369552e+00 - + 4.51988078e+00 * logT + 2.71253811e-03 * T - + 2.83732727e-06 * T2 + 1.23923477e-09 * T3 - + 2.22381749e-13 * T4; + // species 18: NO + species[18] = +9.77018679e+03 * invT + 6.10656550e-01 - + 4.15036687e+00 * logT + 2.04445004e-03 * T - + 1.56345288e-06 * T2 + 6.25757417e-10 * T3 - + 1.05871399e-13 * T4; + // species 19: H2NO + species[19] = +6.59507215e+03 * invT - 1.48651222e+00 - + 3.93370869e+00 * logT - 1.10587802e-03 * T - + 9.77033668e-07 * T2 + 5.60776480e-10 * T3 - + 1.08918085e-13 * T4; + // species 20: NNH + species[20] = +2.88323793e+04 * invT - 3.07713000e-02 - + 4.25474632e+00 * logT + 1.72549149e-03 * T - + 2.29647832e-06 * T2 + 1.11053120e-09 * T3 - + 2.20511699e-13 * T4; + // species 21: N2O + species[21] = +8.84938621e+03 * invT - 8.31135979e+00 - + 2.49126356e+00 * logT - 4.58112488e-03 * T + + 1.37474642e-06 * T2 - 3.19408048e-10 * T3 + + 3.59730892e-14 * T4; + // species 22: N2H2 + species[22] = +2.32953530e+04 * invT - 4.94762920e-01 - + 4.06590870e+00 * logT + 2.17012209e-03 * T - + 3.55417193e-06 * T2 + 1.64033233e-09 * T3 - + 2.98427586e-13 * T4; + // species 23: N2H3 + species[23] = +2.57522809e+04 * invT - 2.77941912e+00 - + 3.80271862e+00 * logT - 2.76382070e-03 * T - + 1.14143337e-07 * T2 + 1.66913744e-10 * T3 - + 3.10722871e-14 * T4; + // species 24: N2H4 + species[24] = +1.09652651e+04 * invT - 1.76294180e+01 - + 9.42542945e-01 * logT - 1.06744135e-02 * T + + 3.14509810e-06 * T2 - 8.41359058e-10 * T3 + + 1.15498146e-13 * T4; + // species 25: CO2 + species[25] = -4.83719710e+04 * invT - 8.54409050e+00 - + 2.35681300e+00 * logT - 4.49206495e-03 * T + + 1.18701053e-06 * T2 - 2.04775067e-10 * T3 + + 7.14427400e-15 * T4; + // species 26: CO + species[26] = -1.43440860e+04 * invT - 9.28875800e-01 - + 3.57953350e+00 * logT + 3.05176845e-04 * T - + 1.69469050e-07 * T2 - 7.55838217e-11 * T3 + + 4.52212245e-14 * T4; + // species 27: CH4 + species[27] = -1.02465983e+04 * invT + 8.78760310e+00 - + 5.14911468e+00 * logT + 6.83110045e-03 * T - + 8.19089868e-06 * T2 + 4.03538972e-09 * T3 - + 8.33017205e-13 * T4; + // species 28: CH3 + species[28] = +1.64227160e+04 * invT + 9.83644300e-01 - + 3.65717970e+00 * logT - 1.06329895e-03 * T - + 9.09731383e-07 * T2 + 5.51508358e-10 * T3 - + 1.23285370e-13 * T4; + // species 29: CH3O2 + species[29] = -1.16495256e+02 * invT + 2.96313092e+00 - + 5.52804580e+00 * logT + 4.38695335e-03 * T - + 8.93332665e-06 * T2 + 5.18642132e-09 * T3 - + 1.17735250e-12 * T4; + // species 30: CH3O2H + species[30] = -1.70148766e+04 * invT - 1.27584886e+00 - + 4.65854273e+00 * logT - 1.55326824e-04 * T - + 7.09529935e-06 * T2 + 4.70639788e-09 * T3 - + 1.13225669e-12 * T4; + // species 31: CH2 + species[31] = +4.58723866e+04 * invT + 9.64599010e-01 - + 3.71757846e+00 * logT - 6.36956300e-04 * T - + 3.62245418e-07 * T2 + 2.90715417e-10 * T3 - + 8.26044330e-14 * T4; + // species 32: HCO + species[32] = +3.87241185e+03 * invT - 7.08025900e-02 - + 4.23754610e+00 * logT + 1.66037629e-03 * T - + 2.33383773e-06 * T2 + 1.11866662e-09 * T3 - + 2.18708104e-13 * T4; + // species 33: CH2O + species[33] = -1.43791953e+04 * invT + 3.19092506e+00 - + 4.79372312e+00 * logT + 4.95416661e-03 * T - + 6.22033317e-06 * T2 + 3.16071031e-09 * T3 - + 6.58863205e-13 * T4; + // species 34: C2H4 + species[34] = +5.01597556e+03 * invT + 3.29976070e-01 - + 4.24760731e+00 * logT + 4.96347434e-03 * T - + 1.02231689e-05 * T2 + 6.05359357e-09 * T3 - + 1.40392729e-12 * T4; + // species 35: CH3O + species[35] = +1.29569760e+03 * invT - 3.86060362e+00 - + 3.71180502e+00 * logT + 1.40231653e-03 * T - + 6.27584952e-06 * T2 + 3.94226741e-09 * T3 - + 9.32942100e-13 * T4; + // species 37: CH3OH + species[37] = -2.56119736e+04 * invT + 5.55584102e+00 - + 5.65851051e+00 * logT + 8.14917095e-03 * T - + 1.15323026e-05 * T2 + 6.31977438e-09 * T3 - + 1.40213775e-12 * T4; + // species 39: C2H6 + species[39] = -1.15222056e+04 * invT + 6.24635780e-01 - + 4.29142572e+00 * logT + 2.75077450e-03 * T - + 9.99064097e-06 * T2 + 5.90388724e-09 * T3 - + 1.34342918e-12 * T4; + // species 40: C2H3 + species[40] = +3.45668480e+04 * invT - 6.53650244e+00 - + 3.14512897e+00 * logT - 1.14152787e-03 * T - + 3.96535683e-06 * T2 + 2.81345705e-09 * T3 - + 7.03248960e-13 * T4; + // species 41: CH2CHO + species[41] = +1.07163704e+03 * invT - 1.95333616e+01 - + 9.86311004e-01 * logT - 1.12460108e-02 * T + + 2.74688227e-06 * T2 - 4.88847699e-10 * T3 + + 3.40775573e-14 * T4; + // species 43: C2H2 + species[43] = +2.64289808e+04 * invT - 1.41309964e+01 - + 8.08679682e-01 * logT - 1.16807881e-02 * T + + 5.91953723e-06 * T2 - 2.33460798e-09 * T3 + + 4.25037583e-13 * T4; + // species 44: CH2OH + species[44] = -3.50072890e+03 * invT + 1.69208670e-01 - + 4.47834367e+00 * logT + 6.75351550e-04 * T - + 4.64141633e-06 * T2 + 3.04057550e-09 * T3 - + 7.39537250e-13 * T4; + // species 45: C2H5O2 + species[45] = -4.81407036e+03 * invT + 3.84993900e-02 - + 5.41024375e+00 * logT + 3.46971012e-04 * T - + 1.05889406e-05 * T2 + 6.98200866e-09 * T3 - + 1.67933998e-12 * T4; + // species 46: C2H5O2H + species[46] = -2.15982512e+04 * invT - 1.34867947e+00 - + 5.06694698e+00 * logT - 3.76503836e-03 * T - + 8.04972233e-06 * T2 + 5.80216887e-09 * T3 - + 1.43185958e-12 * T4; + // species 48: CH3CHO + species[48] = -2.15728780e+04 * invT - 3.73556400e-01 - + 4.72945950e+00 * logT + 1.59664290e-03 * T - + 7.92248683e-06 * T2 + 4.78821758e-09 * T3 - + 1.09655560e-12 * T4; + // species 49: HCCO + species[49] = +2.01633840e+04 * invT - 1.28207493e+01 - + 1.87607969e+00 * logT - 1.10602709e-02 * T + + 5.98115542e-06 * T2 - 2.54502117e-09 * T3 + + 5.06405345e-13 * T4; + // species 50: C3H8 + species[50] = -1.45263856e+04 * invT - 1.34917538e+00 - + 4.40544497e+00 * logT - 7.49414715e-04 * T - + 1.13621114e-05 * T2 + 7.27932278e-09 * T3 - + 1.71135878e-12 * T4; + // species 51: NC3H7 + species[51] = +1.03875523e+04 * invT - 4.47069985e+00 - + 4.17115101e+00 * logT - 1.75782327e-03 * T - + 9.58870998e-06 * T2 + 6.41099565e-09 * T3 - + 1.54211694e-12 * T4; + // species 52: H2CN + species[52] = +2.75955712e+04 * invT - 7.23472029e+00 - + 2.85393737e+00 * logT - 2.46145239e-03 * T - + 6.61478593e-07 * T2 + 5.16123374e-10 * T3 - + 1.06640333e-13 * T4; + // species 54: NC3H7O2 + species[54] = -7.54594190e+03 * invT - 2.46878856e+00 - + 5.47042383e+00 * logT - 4.01862896e-03 * T - + 1.03894890e-05 * T2 + 7.24503712e-09 * T3 - + 1.75717587e-12 * T4; + // species 55: IC3H7 + species[55] = +8.55314750e+03 * invT + 5.82520063e+00 - + 6.26934547e+00 * logT + 6.02305200e-03 * T - + 1.50691517e-05 * T2 + 8.82178750e-09 * T3 - + 2.00782856e-12 * T4; + // species 56: C3H6 + species[56] = +7.63241094e+02 * invT - 2.41911320e+00 - + 4.31009158e+00 * logT + 5.35159220e-04 * T - + 9.89953837e-06 * T2 + 6.22593268e-09 * T3 - + 1.45647810e-12 * T4; + // species 57: C3H6OOH1-3 + species[57] = +6.52616591e+02 * invT - 2.65742617e+00 - + 5.50078943e+00 * logT - 7.52499625e-03 * T - + 7.56908688e-06 * T2 + 6.04679710e-09 * T3 - + 1.54029466e-12 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = -1.77709148e+04 * invT + 7.16553979e+00 - + 7.24781475e+00 * logT - 1.64464220e-02 * T - + 2.17493182e-06 * T2 + 3.63651218e-09 * T3 - + 1.03256660e-12 * T4; + // species 59: OCHCH2CH2O + species[59] = -1.42793836e+04 * invT - 3.28669394e+01 + + 5.00838068e-01 * logT - 2.59934040e-02 * T + + 1.12815915e-05 * T2 - 4.84406547e-09 * T3 + + 1.05756568e-12 * T4; + // species 60: C3KET13 + species[60] = -3.42038835e+04 * invT + 1.11011081e+01 - + 7.59820874e+00 * logT - 1.15312092e-02 * T - + 1.15140112e-06 * T2 + 1.86131418e-09 * T3 - + 4.90484818e-13 * T4; + } else { + // species 1: H2 + species[1] = -8.13065581e+02 * invT + 2.95719440e+00 - + 2.93286575e+00 * logT - 4.13304013e-04 * T + + 2.44003940e-08 * T2 - 1.28417012e-12 * T3 + + 3.44402400e-17 * T4; + // species 3: O + species[3] = +2.92260120e+04 * invT - 3.37865760e+00 - + 2.54363697e+00 * logT + 1.36581243e-05 * T + + 6.98382533e-10 * T2 - 4.12901538e-13 * T3 + + 2.39776847e-17 * T4; + // species 4: OH + species[4] = +3.69780808e+03 * invT - 4.00641619e+00 - + 2.83853033e+00 * logT - 5.53706445e-04 * T + + 4.90000348e-08 * T2 - 3.50582274e-12 * T3 + + 1.21144945e-16 * T4; + // species 5: H2O + species[5] = -2.98858940e+04 * invT - 5.20551110e+00 - + 2.67703890e+00 * logT - 1.48659080e-03 * T + + 1.28961482e-07 * T2 - 7.86945950e-12 * T3 + + 2.13449955e-16 * T4; + // species 6: O2 + species[6] = -1.21597718e+03 * invT - 7.54402140e-01 - + 3.66096065e+00 * logT - 3.28182906e-04 * T + + 2.35249378e-08 * T2 - 1.71498279e-12 * T3 + + 6.49567180e-17 * T4; + // species 7: N2 + species[7] = -9.23948688e+02 * invT - 3.91931125e+00 - + 2.95257637e+00 * logT - 6.98450200e-04 * T + + 8.21052672e-08 * T2 - 6.55008496e-12 * T3 + + 2.30377602e-16 * T4; + // species 9: H2O2 + species[9] = -1.80071775e+04 * invT + 2.91480236e+00 - + 4.57977305e+00 * logT - 2.02663002e-03 * T + + 2.16407883e-07 * T2 - 1.65176167e-11 * T3 + + 5.69843960e-16 * T4; + // species 10: HO2 + species[10] = +3.10206839e+01 * invT + 2.14610690e-01 - + 4.17228741e+00 * logT - 9.40588135e-04 * T + + 5.77128810e-08 * T2 - 1.62214624e-12 * T3 - + 8.81284525e-18 * T4; + // species 11: NH3 + species[11] = -6.49327000e+03 * invT - 6.01019300e+00 - + 2.46190400e+00 * logT - 3.02958300e-03 * T + + 3.34162833e-07 * T2 - 2.61333583e-11 * T3 + + 9.69158500e-16 * T4; + // species 12: NH2 + species[12] = +2.15909586e+04 * invT - 6.02533003e+00 - + 2.62839610e+00 * logT - 1.72189944e-03 * T + + 1.81010608e-07 * T2 - 1.25595032e-11 * T3 + + 2.29711640e-16 * T4; + // species 13: NO2 + species[13] = +2.57216137e+03 * invT - 3.87444161e+00 - + 3.65239279e+00 * logT - 2.35816155e-03 * T + + 4.57652913e-07 * T2 - 6.21152362e-11 * T3 + + 3.81945554e-15 * T4; + // species 14: HONO + species[14] = -1.08122769e+04 * invT - 1.88843162e+00 - + 4.19966671e+00 * logT - 2.97108669e-03 * T + + 4.92341390e-07 * T2 - 5.99871823e-11 * T3 + + 3.37454530e-15 * T4; + // species 15: NH + species[15] = +4.19707045e+04 * invT - 2.87955739e+00 - + 2.95100955e+00 * logT - 4.54997219e-04 * T + + 1.39263740e-08 * T2 + 4.31093356e-12 * T3 - + 5.69907180e-16 * T4; + // species 16: N + species[16] = +5.61051512e+04 * invT - 3.23301461e+00 - + 2.41604245e+00 * logT - 8.73318830e-05 * T + + 1.98107603e-08 * T2 - 2.51541712e-12 * T3 + + 1.01630079e-16 * T4; + // species 17: HNO + species[17] = +1.20213574e+04 * invT - 8.84338158e+00 - + 2.58819802e+00 * logT - 2.43854411e-03 * T + + 3.82072192e-07 * T2 - 4.85178357e-11 * T3 + + 2.97405871e-15 * T4; + // species 18: NO + species[18] = +1.00019069e+04 * invT - 7.08859835e+00 - + 2.79462839e+00 * logT - 1.06130293e-03 * T + + 1.86561618e-07 * T2 - 2.32934182e-11 * T3 + + 1.34312681e-15 * T4; + // species 19: H2NO + species[19] = +6.62654717e+03 * invT - 4.38827094e+00 - + 3.36485636e+00 * logT - 3.06653716e-03 * T + + 4.14773143e-07 * T2 - 4.03182056e-11 * T3 + + 1.81997968e-15 * T4; + // species 20: NNH + species[20] = +2.88067740e+04 * invT - 3.96464810e+00 - + 3.42744423e+00 * logT - 1.61647617e-03 * T + + 1.95493832e-07 * T2 - 1.58756963e-11 * T3 + + 5.72457530e-16 * T4; + // species 21: N2O + species[21] = +8.60075126e+03 * invT - 1.65563950e+00 - + 3.61316907e+00 * logT - 2.57985233e-03 * T + + 4.95379375e-07 * T2 - 6.67087748e-11 * T3 + + 4.13165976e-15 * T4; + // species 22: N2H2 + species[22] = +2.36253236e+04 * invT - 1.43624633e+01 - + 1.53340891e+00 * logT - 4.66017152e-03 * T + + 7.43621878e-07 * T2 - 8.64812783e-11 * T3 + + 4.72680626e-15 * T4; + // species 23: N2H3 + species[23] = +2.58689598e+04 * invT - 6.25599933e+00 - + 3.20302281e+00 * logT - 3.99581478e-03 * T + + 5.18154925e-07 * T2 - 4.92860848e-11 * T3 + + 2.17274854e-15 * T4; + // species 24: N2H4 + species[24] = +1.05061274e+04 * invT - 4.35143490e+00 - + 3.21893892e+00 * logT - 6.16020640e-03 * T + + 9.07286917e-07 * T2 - 1.01852792e-10 * T3 + + 5.53682600e-15 * T4; + // species 25: CO2 + species[25] = -4.90249040e+04 * invT + 5.57140660e+00 - + 4.63651110e+00 * logT - 1.37072845e-03 * T + + 1.65982932e-07 * T2 - 1.33655550e-11 * T3 + + 4.58099285e-16 * T4; + // species 26: CO + species[26] = -1.42661170e+04 * invT - 3.96861180e+00 - + 3.04848590e+00 * logT - 6.75864050e-04 * T + + 8.09656750e-08 * T2 - 6.57113700e-12 * T3 + + 2.34903730e-16 * T4; + // species 27: CH4 + species[27] = -1.00095936e+04 * invT - 9.25180057e+00 - + 1.65326226e+00 * logT - 5.01315495e-03 * T + + 5.52768730e-07 * T2 - 4.47069282e-11 * T3 + + 1.57348379e-15 * T4; + // species 28: CH3 + species[28] = +1.65095130e+04 * invT - 2.74435930e+00 - + 2.97812060e+00 * logT - 2.89892600e-03 * T + + 3.29263333e-07 * T2 - 2.56081583e-11 * T3 + + 8.95870800e-16 * T4; + // species 29: CH3O2 + species[29] = -1.24115232e+02 * invT - 8.56812052e+00 - + 3.06355808e+00 * logT - 7.07012855e-03 * T + + 1.18286604e-06 * T2 - 1.43437277e-10 * T3 + + 8.18865945e-15 * T4; + // species 30: CH3O2H + species[30] = -1.74303104e+04 * invT - 1.03286174e+00 - + 4.20735213e+00 * logT - 7.75473300e-03 * T + + 1.27821596e-06 * T2 - 1.52860135e-10 * T3 + + 8.62460590e-15 * T4; + // species 31: CH2 + species[31] = +4.60412605e+04 * invT - 2.57709825e+00 - + 3.14631886e+00 * logT - 1.51835629e-03 * T + + 1.66079073e-07 * T2 - 1.25402983e-11 * T3 + + 4.28667758e-16 * T4; + // species 32: HCO + species[32] = +3.65342928e+03 * invT - 6.60755140e-01 - + 3.92001542e+00 * logT - 1.26139662e-03 * T + + 1.11834027e-07 * T2 - 8.80132900e-12 * T3 + + 3.71899131e-16 * T4; + // species 33: CH2O + species[33] = -1.45486831e+04 * invT - 3.87255233e+00 - + 3.16952665e+00 * logT - 3.09660280e-03 * T + + 3.75093943e-07 * T2 - 3.04979717e-11 * T3 + + 1.10074729e-15 * T4; + // species 34: C2H4 + species[34] = +5.03481778e+03 * invT - 1.20436182e+01 - + 1.60864693e+00 * logT - 7.53045170e-03 * T + + 1.17235917e-06 * T2 - 1.33727878e-10 * T3 + + 7.25176035e-15 * T4; + // species 35: CH3O + species[35] = +3.78111940e+02 * invT + 5.72459266e+00 - + 4.75779238e+00 * logT - 3.72071237e-03 * T + + 4.49508627e-07 * T2 - 3.65075420e-11 * T3 + + 1.31768549e-15 * T4; + // species 37: CH3OH + species[37] = -2.60028834e+04 * invT - 2.64031898e+00 - + 3.52726795e+00 * logT - 5.15893915e-03 * T + + 6.04821573e-07 * T2 - 4.81206680e-11 * T3 + + 1.71091316e-15 * T4; + // species 39: C2H6 + species[39] = -1.24473499e+04 * invT + 4.01536242e+00 - + 4.04666411e+00 * logT - 7.67694010e-03 * T + + 9.11732475e-07 * T2 - 7.31522120e-11 * T3 + + 2.61583765e-15 * T4; + // species 40: C2H3 + species[40] = +3.43648997e+04 * invT - 6.22285783e+00 - + 2.94703852e+00 * logT - 5.18868660e-03 * T + + 7.96888993e-07 * T2 - 8.97463400e-11 * T3 + + 4.81067467e-15 * T4; + // species 41: CH2CHO + species[41] = +4.29875072e+02 * invT - 3.57551667e+00 - + 3.63026330e+00 * logT - 7.06197020e-03 * T + + 1.19413024e-06 * T2 - 1.46885837e-10 * T3 + + 8.51959980e-15 * T4; + // species 43: C2H2 + species[43] = +2.57594042e+04 * invT + 7.65716683e+00 - + 4.65878489e+00 * logT - 2.44198333e-03 * T + + 2.68048147e-07 * T2 - 2.05812120e-11 * T3 + + 6.93029795e-16 * T4; + // species 44: CH2OH + species[44] = -4.03409640e+03 * invT + 5.94005863e+00 - + 5.09314370e+00 * logT - 2.97380630e-03 * T + + 3.44162433e-07 * T2 - 2.69173478e-11 * T3 + + 9.40629510e-16 * T4; + // species 45: C2H5O2 + species[45] = -5.42484554e+03 * invT + 1.72124420e-01 - + 4.70243558e+00 * logT - 1.09799290e-02 * T + + 1.83889557e-06 * T2 - 2.23242534e-10 * T3 + + 1.27594570e-14 * T4; + // species 46: C2H5O2H + species[46] = -2.23247897e+04 * invT + 4.17274615e+00 - + 5.36989360e+00 * logT - 1.18947438e-02 * T + + 1.97199812e-06 * T2 - 2.37388299e-10 * T3 + + 1.34764549e-14 * T4; + // species 48: CH3CHO + species[48] = -2.25931220e+04 * invT + 7.88490250e+00 - + 5.40411080e+00 * logT - 5.86152950e-03 * T + + 7.04385617e-07 * T2 - 5.69770425e-11 * T3 + + 2.04924315e-15 * T4; + // species 49: HCCO + species[49] = +1.93596301e+04 * invT + 1.04204660e+01 - + 5.91479333e+00 * logT - 1.85704365e-03 * T + + 2.16895017e-07 * T2 - 1.72061121e-11 * T3 + + 6.07383795e-16 * T4; + // species 50: C3H8 + species[50] = -1.45995041e+04 * invT - 1.49770769e+01 - + 1.40021346e+00 * logT - 1.59210396e-02 * T + + 2.61324400e-06 * T2 - 3.11698899e-10 * T3 + + 1.75485352e-14 * T4; + // species 51: NC3H7 + species[51] = +1.01221292e+04 * invT - 1.08104951e+01 - + 2.48159455e+00 * logT - 1.34917714e-02 * T + + 2.19332813e-06 * T2 - 2.59554076e-10 * T3 + + 1.45184489e-14 * T4; + // species 52: H2CN + species[52] = +2.76230474e+04 * invT - 1.00571009e+01 - + 2.29739405e+00 * logT - 4.41286409e-03 * T + + 7.33389788e-07 * T2 - 8.85535967e-11 * T3 + + 5.01933995e-15 * T4; + // species 54: NC3H7O2 + species[54] = -8.25948108e+03 * invT - 1.06450953e+00 - + 4.91998559e+00 * logT - 1.57566363e-02 * T + + 2.64702875e-06 * T2 - 3.22128730e-10 * T3 + + 1.84471557e-14 * T4; + // species 55: IC3H7 + species[55] = +8.77362364e+03 * invT - 1.87397770e+01 - + 1.28792104e+00 * logT - 1.44066043e-02 * T + + 2.37714153e-06 * T2 - 2.84719485e-10 * T3 + + 1.60820643e-14 * T4; + // species 56: C3H6 + species[56] = +6.57712123e+02 * invT - 1.29755525e+01 - + 1.92108263e+00 * logT - 1.21669730e-02 * T + + 1.94618045e-06 * T2 - 2.27453758e-10 * T3 + + 1.26008912e-14 * T4; + // species 57: C3H6OOH1-3 + species[57] = -4.43242263e+02 * invT + 1.16427868e+01 - + 7.23126530e+00 * logT - 1.38714905e-02 * T + + 2.29326428e-06 * T2 - 2.75640443e-10 * T3 + + 1.56357340e-14 * T4; + // species 58: C3H6OOH1-3O2 + species[58] = -1.96011992e+04 * invT + 4.24379890e+01 - + 1.26078890e+01 * logT - 1.46546117e-02 * T + + 2.51401250e-06 * T2 - 3.10932248e-10 * T3 + + 1.80394468e-14 * T4; + // species 59: OCHCH2CH2O + species[59] = -1.75002033e+04 * invT + 3.63845981e+01 - + 1.08162478e+01 * logT - 7.13368325e-03 * T + + 8.45556277e-07 * T2 - 6.76573462e-11 * T3 + + 2.41356946e-15 * T4; + // species 60: C3KET13 + species[60] = -3.47726042e+04 * invT + 1.87484988e+01 - + 8.58106638e+00 * logT - 1.36571593e-02 * T + + 2.32535085e-06 * T2 - 2.85795963e-10 * T3 + + 1.64935721e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = -1.01353860e+04 * invT - 2.33265781e+01 - + 6.21024884e-01 * logT - 1.26465996e-02 * T + + 2.67193648e-06 * T2 - 4.09364093e-10 * T3 + + 2.89982755e-14 * T4; + } else { + // species 53: CH3NO2 + species[53] = -1.29959359e+04 * invT + 2.66758878e+01 - + 8.37940446e+00 * logT - 4.37911614e-03 * T + + 5.10032803e-07 * T2 - 4.01661127e-11 * T3 + + 1.41238400e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = -7.59099666e+03 * invT + 5.50751829e+00 - + 4.99492822e+00 * logT - 3.63752454e-03 * T + + 3.61241123e-07 * T2 + 7.71364201e-12 * T3 - + 5.63234750e-15 * T4; + } else { + // species 42: CH2CO + species[42] = -8.24720912e+03 * invT + 1.47942251e+01 - + 6.36467030e+00 * logT - 2.72893349e-03 * T + + 3.07114293e-07 * T2 - 2.36176488e-11 * T3 + + 8.16493080e-16 * T4; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +6.12390620e+03 * invT - 1.04904431e+01 - + 2.88976454e+00 * logT - 1.04732888e-02 * T + + 2.91984620e-06 * T2 - 6.06516489e-10 * T3 + + 5.94561720e-14 * T4; + } else { + // species 36: CH2O2H + species[36] = +4.11529953e+03 * invT + 2.93973033e+01 - + 9.24697852e+00 * logT - 2.30422771e-03 * T + + 2.55835787e-07 * T2 - 1.95362358e-11 * T3 + + 6.72865530e-16 * T4; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = -3.28930290e+03 * invT - 9.45102326e+00 - + 2.90353584e+00 * logT - 8.86283540e-03 * T + + 4.49374595e-07 * T2 + 2.88192111e-10 * T3 - + 6.26123920e-14 * T4; + } else { + // species 47: C2H5O + species[47] = -5.66847208e+03 * invT + 2.62043408e+01 - + 8.19120635e+00 * logT - 5.51959930e-03 * T + + 6.25450893e-07 * T2 - 4.83563153e-11 * T3 + + 1.67867573e-15 * T4; + } +} + +// compute the e/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesInternalEnergy(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; + + // species with no change across T + // species 0: HE + species[0] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species 2: H + species[2] = +1.50000000e+00 + 2.54736600e+04 * invT; + // species 8: AR + species[8] = +1.50000000e+00 - 7.45375000e+02 * invT; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +3.99501831e+00 - 5.25272400e-03 * T + 2.02438278e-05 * T2 - + 1.68093239e-08 * T3 + 4.99768574e-12 * T4 + + 1.26490872e+04 * invT; + } else { + // species 38: C2H5 + species[38] = -2.10489358e+00 + 1.21755957e-02 * T - 4.65377173e-06 * T2 + + 9.74675742e-10 * T3 - 8.34570240e-14 * T4 + + 1.35030749e+04 * invT; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - + 9.17935173e+02 * invT; + // species 3: O + species[3] = +2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + + 2.91222592e+04 * invT; + // species 4: OH + species[4] = +2.99198424e+00 - 1.20053327e-03 * T + 1.53888011e-06 * T2 - + 9.69790765e-10 * T3 + 2.72639004e-13 * T4 + + 3.36889836e+03 * invT; + // species 5: H2O + species[5] = +3.19863520e+00 - 1.01820085e-03 * T + 2.17344720e-06 * T2 - + 1.37198172e-09 * T3 + 3.54393600e-13 * T4 - + 3.02937260e+04 * invT; + // species 6: O2 + species[6] = +2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - + 1.06394356e+03 * invT; + // species 7: N2 + species[7] = +2.53100528e+00 - 6.18304940e-05 * T - 1.67666478e-07 * T2 + + 6.08826530e-10 * T3 - 2.81762470e-13 * T4 - + 1.04697628e+03 * invT; + // species 9: H2O2 + species[9] = +3.31515149e+00 - 4.23695311e-04 * T + 5.88014410e-06 * T2 - + 5.66907360e-09 * T3 + 1.81790032e-12 * T4 - + 1.77067437e+04 * invT; + // species 10: HO2 + species[10] = +3.30179807e+00 - 2.37456049e-03 * T + 7.05276350e-06 * T2 - + 6.06909785e-09 * T3 + 1.85845045e-12 * T4 + + 2.64018485e+02 * invT; + // species 11: NH3 + species[11] = +1.20435200e+00 + 5.05738000e-03 * T - 4.88421667e-06 * T2 + + 3.61808750e-09 * T3 - 1.06570180e-12 * T4 - + 6.52548800e+03 * invT; + // species 12: NH2 + species[12] = +2.97883538e+00 - 2.56944044e-04 * T + 8.94787187e-07 * T2 - + 2.29708150e-10 * T3 - 1.96450230e-14 * T4 + + 2.12486673e+04 * invT; + // species 13: NO2 + species[13] = +2.39100918e+00 + 1.31224174e-03 * T + 1.69930102e-06 * T2 - + 1.90530123e-09 * T3 + 5.59920270e-13 * T4 + + 2.78130679e+03 * invT; + // species 14: HONO + species[14] = +2.49106617e+00 + 3.40558437e-03 * T - 4.36477067e-07 * T2 - + 5.85493010e-10 * T3 + 2.37863070e-13 * T4 - + 1.05722865e+04 * invT; + // species 15: NH + species[15] = +2.44697209e+00 + 2.78923909e-04 * T - 6.67631200e-07 * T2 + + 7.14882305e-10 * T3 - 2.24868568e-13 * T4 + + 4.17899268e+04 * invT; + // species 16: N + species[16] = +1.49976643e+00 + 2.51074797e-07 * T + 6.43637370e-10 * T2 - + 1.23658157e-12 * T3 + 5.48179012e-16 * T4 + + 5.60760710e+04 * invT; + // species 17: HNO + species[17] = +3.51988078e+00 - 2.71253811e-03 * T + 5.67465453e-06 * T2 - + 3.71770430e-09 * T3 + 8.89526996e-13 * T4 + + 1.17637925e+04 * invT; + // species 18: NO + species[18] = +3.15036687e+00 - 2.04445004e-03 * T + 3.12690575e-06 * T2 - + 1.87727225e-09 * T3 + 4.23485596e-13 * T4 + + 9.77018679e+03 * invT; + // species 19: H2NO + species[19] = +2.93370869e+00 + 1.10587802e-03 * T + 1.95406734e-06 * T2 - + 1.68232944e-09 * T3 + 4.35672342e-13 * T4 + + 6.59507215e+03 * invT; + // species 20: NNH + species[20] = +3.25474632e+00 - 1.72549149e-03 * T + 4.59295663e-06 * T2 - + 3.33159360e-09 * T3 + 8.82046794e-13 * T4 + + 2.88323793e+04 * invT; + // species 21: N2O + species[21] = +1.49126356e+00 + 4.58112488e-03 * T - 2.74949284e-06 * T2 + + 9.58224143e-10 * T3 - 1.43892357e-13 * T4 + + 8.84938621e+03 * invT; + // species 22: N2H2 + species[22] = +3.06590870e+00 - 2.17012209e-03 * T + 7.10834387e-06 * T2 - + 4.92099700e-09 * T3 + 1.19371034e-12 * T4 + + 2.32953530e+04 * invT; + // species 23: N2H3 + species[23] = +2.80271862e+00 + 2.76382070e-03 * T + 2.28286674e-07 * T2 - + 5.00741233e-10 * T3 + 1.24289148e-13 * T4 + + 2.57522809e+04 * invT; + // species 24: N2H4 + species[24] = -5.74570550e-02 + 1.06744135e-02 * T - 6.29019620e-06 * T2 + + 2.52407718e-09 * T3 - 4.61992584e-13 * T4 + + 1.09652651e+04 * invT; + // species 25: CO2 + species[25] = +1.35681300e+00 + 4.49206495e-03 * T - 2.37402107e-06 * T2 + + 6.14325200e-10 * T3 - 2.85770960e-14 * T4 - + 4.83719710e+04 * invT; + // species 26: CO + species[26] = +2.57953350e+00 - 3.05176845e-04 * T + 3.38938100e-07 * T2 + + 2.26751465e-10 * T3 - 1.80884898e-13 * T4 - + 1.43440860e+04 * invT; + // species 27: CH4 + species[27] = +4.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - + 1.02465983e+04 * invT; + // species 28: CH3 + species[28] = +2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + + 1.64227160e+04 * invT; + // species 29: CH3O2 + species[29] = +4.52804580e+00 - 4.38695335e-03 * T + 1.78666533e-05 * T2 - + 1.55592640e-08 * T3 + 4.70940998e-12 * T4 - + 1.16495256e+02 * invT; + // species 30: CH3O2H + species[30] = +3.65854273e+00 + 1.55326824e-04 * T + 1.41905987e-05 * T2 - + 1.41191937e-08 * T3 + 4.52902678e-12 * T4 - + 1.70148766e+04 * invT; + // species 31: CH2 + species[31] = +2.71757846e+00 + 6.36956300e-04 * T + 7.24490837e-07 * T2 - + 8.72146250e-10 * T3 + 3.30417732e-13 * T4 + + 4.58723866e+04 * invT; + // species 32: HCO + species[32] = +3.23754610e+00 - 1.66037629e-03 * T + 4.66767547e-06 * T2 - + 3.35599987e-09 * T3 + 8.74832416e-13 * T4 + + 3.87241185e+03 * invT; + // species 33: CH2O + species[33] = +3.79372312e+00 - 4.95416661e-03 * T + 1.24406663e-05 * T2 - + 9.48213092e-09 * T3 + 2.63545282e-12 * T4 - + 1.43791953e+04 * invT; + // species 34: C2H4 + species[34] = +3.24760731e+00 - 4.96347434e-03 * T + 2.04463377e-05 * T2 - + 1.81607807e-08 * T3 + 5.61570916e-12 * T4 + + 5.01597556e+03 * invT; + // species 35: CH3O + species[35] = +2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + + 1.29569760e+03 * invT; + // species 37: CH3OH + species[37] = +4.65851051e+00 - 8.14917095e-03 * T + 2.30646052e-05 * T2 - + 1.89593232e-08 * T3 + 5.60855100e-12 * T4 - + 2.56119736e+04 * invT; + // species 39: C2H6 + species[39] = +3.29142572e+00 - 2.75077450e-03 * T + 1.99812819e-05 * T2 - + 1.77116617e-08 * T3 + 5.37371672e-12 * T4 - + 1.15222056e+04 * invT; + // species 40: C2H3 + species[40] = +2.14512897e+00 + 1.14152787e-03 * T + 7.93071367e-06 * T2 - + 8.44037115e-09 * T3 + 2.81299584e-12 * T4 + + 3.45668480e+04 * invT; + // species 41: CH2CHO + species[41] = -1.36889960e-02 + 1.12460108e-02 * T - 5.49376453e-06 * T2 + + 1.46654310e-09 * T3 - 1.36310229e-13 * T4 + + 1.07163704e+03 * invT; + // species 43: C2H2 + species[43] = -1.91320318e-01 + 1.16807881e-02 * T - 1.18390745e-05 * T2 + + 7.00382395e-09 * T3 - 1.70015033e-12 * T4 + + 2.64289808e+04 * invT; + // species 44: CH2OH + species[44] = +3.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - + 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - + 3.50072890e+03 * invT; + // species 45: C2H5O2 + species[45] = +4.41024375e+00 - 3.46971012e-04 * T + 2.11778813e-05 * T2 - + 2.09460260e-08 * T3 + 6.71735992e-12 * T4 - + 4.81407036e+03 * invT; + // species 46: C2H5O2H + species[46] = +4.06694698e+00 + 3.76503836e-03 * T + 1.60994447e-05 * T2 - + 1.74065066e-08 * T3 + 5.72743834e-12 * T4 - + 2.15982512e+04 * invT; + // species 48: CH3CHO + species[48] = +3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - + 2.15728780e+04 * invT; + // species 49: HCCO + species[49] = +8.76079690e-01 + 1.10602709e-02 * T - 1.19623108e-05 * T2 + + 7.63506352e-09 * T3 - 2.02562138e-12 * T4 + + 2.01633840e+04 * invT; + // species 50: C3H8 + species[50] = +3.40544497e+00 + 7.49414715e-04 * T + 2.27242228e-05 * T2 - + 2.18379683e-08 * T3 + 6.84543510e-12 * T4 - + 1.45263856e+04 * invT; + // species 51: NC3H7 + species[51] = +3.17115101e+00 + 1.75782327e-03 * T + 1.91774200e-05 * T2 - + 1.92329869e-08 * T3 + 6.16846776e-12 * T4 + + 1.03875523e+04 * invT; + // species 52: H2CN + species[52] = +1.85393737e+00 + 2.46145239e-03 * T + 1.32295719e-06 * T2 - + 1.54837012e-09 * T3 + 4.26561330e-13 * T4 + + 2.75955712e+04 * invT; + // species 54: NC3H7O2 + species[54] = +4.47042383e+00 + 4.01862896e-03 * T + 2.07789779e-05 * T2 - + 2.17351114e-08 * T3 + 7.02870348e-12 * T4 - + 7.54594190e+03 * invT; + // species 55: IC3H7 + species[55] = +5.26934547e+00 - 6.02305200e-03 * T + 3.01383034e-05 * T2 - + 2.64653625e-08 * T3 + 8.03131422e-12 * T4 + + 8.55314750e+03 * invT; + // species 56: C3H6 + species[56] = +3.31009158e+00 - 5.35159220e-04 * T + 1.97990767e-05 * T2 - + 1.86777980e-08 * T3 + 5.82591238e-12 * T4 + + 7.63241094e+02 * invT; + // species 57: C3H6OOH1-3 + species[57] = +4.50078943e+00 + 7.52499625e-03 * T + 1.51381738e-05 * T2 - + 1.81403913e-08 * T3 + 6.16117866e-12 * T4 + + 6.52616591e+02 * invT; + // species 58: C3H6OOH1-3O2 + species[58] = +6.24781475e+00 + 1.64464220e-02 * T + 4.34986363e-06 * T2 - + 1.09095366e-08 * T3 + 4.13026640e-12 * T4 - + 1.77709148e+04 * invT; + // species 59: OCHCH2CH2O + species[59] = -1.50083807e+00 + 2.59934040e-02 * T - 2.25631831e-05 * T2 + + 1.45321964e-08 * T3 - 4.23026272e-12 * T4 - + 1.42793836e+04 * invT; + // species 60: C3KET13 + species[60] = +6.59820874e+00 + 1.15312092e-02 * T + 2.30280223e-06 * T2 - + 5.58394255e-09 * T3 + 1.96193927e-12 * T4 - + 3.42038835e+04 * invT; + } else { + // species 1: H2 + species[1] = +1.93286575e+00 + 4.13304013e-04 * T - 4.88007880e-08 * T2 + + 3.85251035e-12 * T3 - 1.37760960e-16 * T4 - + 8.13065581e+02 * invT; + // species 3: O + species[3] = +1.54363697e+00 - 1.36581243e-05 * T - 1.39676507e-09 * T2 + + 1.23870461e-12 * T3 - 9.59107388e-17 * T4 + + 2.92260120e+04 * invT; + // species 4: OH + species[4] = +1.83853033e+00 + 5.53706445e-04 * T - 9.80000697e-08 * T2 + + 1.05174682e-11 * T3 - 4.84579780e-16 * T4 + + 3.69780808e+03 * invT; + // species 5: H2O + species[5] = +1.67703890e+00 + 1.48659080e-03 * T - 2.57922963e-07 * T2 + + 2.36083785e-11 * T3 - 8.53799820e-16 * T4 - + 2.98858940e+04 * invT; + // species 6: O2 + species[6] = +2.66096065e+00 + 3.28182906e-04 * T - 4.70498757e-08 * T2 + + 5.14494837e-12 * T3 - 2.59826872e-16 * T4 - + 1.21597718e+03 * invT; + // species 7: N2 + species[7] = +1.95257637e+00 + 6.98450200e-04 * T - 1.64210534e-07 * T2 + + 1.96502549e-11 * T3 - 9.21510408e-16 * T4 - + 9.23948688e+02 * invT; + // species 9: H2O2 + species[9] = +3.57977305e+00 + 2.02663002e-03 * T - 4.32815767e-07 * T2 + + 4.95528500e-11 * T3 - 2.27937584e-15 * T4 - + 1.80071775e+04 * invT; + // species 10: HO2 + species[10] = +3.17228741e+00 + 9.40588135e-04 * T - 1.15425762e-07 * T2 + + 4.86643873e-12 * T3 + 3.52513810e-17 * T4 + + 3.10206839e+01 * invT; + // species 11: NH3 + species[11] = +1.46190400e+00 + 3.02958300e-03 * T - 6.68325667e-07 * T2 + + 7.84000750e-11 * T3 - 3.87663400e-15 * T4 - + 6.49327000e+03 * invT; + // species 12: NH2 + species[12] = +1.62839610e+00 + 1.72189944e-03 * T - 3.62021217e-07 * T2 + + 3.76785095e-11 * T3 - 9.18846560e-16 * T4 + + 2.15909586e+04 * invT; + // species 13: NO2 + species[13] = +2.65239279e+00 + 2.35816155e-03 * T - 9.15305827e-07 * T2 + + 1.86345709e-10 * T3 - 1.52778222e-14 * T4 + + 2.57216137e+03 * invT; + // species 14: HONO + species[14] = +3.19966671e+00 + 2.97108669e-03 * T - 9.84682780e-07 * T2 + + 1.79961547e-10 * T3 - 1.34981812e-14 * T4 - + 1.08122769e+04 * invT; + // species 15: NH + species[15] = +1.95100955e+00 + 4.54997219e-04 * T - 2.78527480e-08 * T2 - + 1.29328007e-11 * T3 + 2.27962872e-15 * T4 + + 4.19707045e+04 * invT; + // species 16: N + species[16] = +1.41604245e+00 + 8.73318830e-05 * T - 3.96215207e-08 * T2 + + 7.54625135e-12 * T3 - 4.06520318e-16 * T4 + + 5.61051512e+04 * invT; + // species 17: HNO + species[17] = +1.58819802e+00 + 2.43854411e-03 * T - 7.64144383e-07 * T2 + + 1.45553507e-10 * T3 - 1.18962349e-14 * T4 + + 1.20213574e+04 * invT; + // species 18: NO + species[18] = +1.79462839e+00 + 1.06130293e-03 * T - 3.73123237e-07 * T2 + + 6.98802545e-11 * T3 - 5.37250726e-15 * T4 + + 1.00019069e+04 * invT; + // species 19: H2NO + species[19] = +2.36485636e+00 + 3.06653716e-03 * T - 8.29546287e-07 * T2 + + 1.20954617e-10 * T3 - 7.27991872e-15 * T4 + + 6.62654717e+03 * invT; + // species 20: NNH + species[20] = +2.42744423e+00 + 1.61647617e-03 * T - 3.90987663e-07 * T2 + + 4.76270890e-11 * T3 - 2.28983012e-15 * T4 + + 2.88067740e+04 * invT; + // species 21: N2O + species[21] = +2.61316907e+00 + 2.57985233e-03 * T - 9.90758750e-07 * T2 + + 2.00126325e-10 * T3 - 1.65266390e-14 * T4 + + 8.60075126e+03 * invT; + // species 22: N2H2 + species[22] = +5.33408910e-01 + 4.66017152e-03 * T - 1.48724376e-06 * T2 + + 2.59443835e-10 * T3 - 1.89072250e-14 * T4 + + 2.36253236e+04 * invT; + // species 23: N2H3 + species[23] = +2.20302281e+00 + 3.99581478e-03 * T - 1.03630985e-06 * T2 + + 1.47858255e-10 * T3 - 8.69099418e-15 * T4 + + 2.58689598e+04 * invT; + // species 24: N2H4 + species[24] = +2.21893892e+00 + 6.16020640e-03 * T - 1.81457383e-06 * T2 + + 3.05558375e-10 * T3 - 2.21473040e-14 * T4 + + 1.05061274e+04 * invT; + // species 25: CO2 + species[25] = +3.63651110e+00 + 1.37072845e-03 * T - 3.31965863e-07 * T2 + + 4.00966650e-11 * T3 - 1.83239714e-15 * T4 - + 4.90249040e+04 * invT; + // species 26: CO + species[26] = +2.04848590e+00 + 6.75864050e-04 * T - 1.61931350e-07 * T2 + + 1.97134110e-11 * T3 - 9.39614920e-16 * T4 - + 1.42661170e+04 * invT; + // species 27: CH4 + species[27] = +6.53262260e-01 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - + 1.00095936e+04 * invT; + // species 28: CH3 + species[28] = +1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + + 1.65095130e+04 * invT; + // species 29: CH3O2 + species[29] = +2.06355808e+00 + 7.07012855e-03 * T - 2.36573209e-06 * T2 + + 4.30311830e-10 * T3 - 3.27546378e-14 * T4 - + 1.24115232e+02 * invT; + // species 30: CH3O2H + species[30] = +3.20735213e+00 + 7.75473300e-03 * T - 2.55643193e-06 * T2 + + 4.58580405e-10 * T3 - 3.44984236e-14 * T4 - + 1.74303104e+04 * invT; + // species 31: CH2 + species[31] = +2.14631886e+00 + 1.51835629e-03 * T - 3.32158146e-07 * T2 + + 3.76208950e-11 * T3 - 1.71467103e-15 * T4 + + 4.60412605e+04 * invT; + // species 32: HCO + species[32] = +2.92001542e+00 + 1.26139662e-03 * T - 2.23668055e-07 * T2 + + 2.64039870e-11 * T3 - 1.48759652e-15 * T4 + + 3.65342928e+03 * invT; + // species 33: CH2O + species[33] = +2.16952665e+00 + 3.09660280e-03 * T - 7.50187887e-07 * T2 + + 9.14939150e-11 * T3 - 4.40298916e-15 * T4 - + 1.45486831e+04 * invT; + // species 34: C2H4 + species[34] = +6.08646930e-01 + 7.53045170e-03 * T - 2.34471834e-06 * T2 + + 4.01183635e-10 * T3 - 2.90070414e-14 * T4 + + 5.03481778e+03 * invT; + // species 35: CH3O + species[35] = +3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + + 3.78111940e+02 * invT; + // species 37: CH3OH + species[37] = +2.52726795e+00 + 5.15893915e-03 * T - 1.20964315e-06 * T2 + + 1.44362004e-10 * T3 - 6.84365264e-15 * T4 - + 2.60028834e+04 * invT; + // species 39: C2H6 + species[39] = +3.04666411e+00 + 7.67694010e-03 * T - 1.82346495e-06 * T2 + + 2.19456636e-10 * T3 - 1.04633506e-14 * T4 - + 1.24473499e+04 * invT; + // species 40: C2H3 + species[40] = +1.94703852e+00 + 5.18868660e-03 * T - 1.59377799e-06 * T2 + + 2.69239020e-10 * T3 - 1.92426987e-14 * T4 + + 3.43648997e+04 * invT; + // species 41: CH2CHO + species[41] = +2.63026330e+00 + 7.06197020e-03 * T - 2.38826049e-06 * T2 + + 4.40657510e-10 * T3 - 3.40783992e-14 * T4 + + 4.29875072e+02 * invT; + // species 43: C2H2 + species[43] = +3.65878489e+00 + 2.44198333e-03 * T - 5.36096293e-07 * T2 + + 6.17436360e-11 * T3 - 2.77211918e-15 * T4 + + 2.57594042e+04 * invT; + // species 44: CH2OH + species[44] = +4.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + + 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - + 4.03409640e+03 * invT; + // species 45: C2H5O2 + species[45] = +3.70243558e+00 + 1.09799290e-02 * T - 3.67779113e-06 * T2 + + 6.69727603e-10 * T3 - 5.10378282e-14 * T4 - + 5.42484554e+03 * invT; + // species 46: C2H5O2H + species[46] = +4.36989360e+00 + 1.18947438e-02 * T - 3.94399623e-06 * T2 + + 7.12164897e-10 * T3 - 5.39058198e-14 * T4 - + 2.23247897e+04 * invT; + // species 48: CH3CHO + species[48] = +4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - + 2.25931220e+04 * invT; + // species 49: HCCO + species[49] = +4.91479333e+00 + 1.85704365e-03 * T - 4.33790033e-07 * T2 + + 5.16183362e-11 * T3 - 2.42953518e-15 * T4 + + 1.93596301e+04 * invT; + // species 50: C3H8 + species[50] = +4.00213460e-01 + 1.59210396e-02 * T - 5.22648800e-06 * T2 + + 9.35096698e-10 * T3 - 7.01941408e-14 * T4 - + 1.45995041e+04 * invT; + // species 51: NC3H7 + species[51] = +1.48159455e+00 + 1.34917714e-02 * T - 4.38665627e-06 * T2 + + 7.78662228e-10 * T3 - 5.80737956e-14 * T4 + + 1.01221292e+04 * invT; + // species 52: H2CN + species[52] = +1.29739405e+00 + 4.41286409e-03 * T - 1.46677958e-06 * T2 + + 2.65660790e-10 * T3 - 2.00773598e-14 * T4 + + 2.76230474e+04 * invT; + // species 54: NC3H7O2 + species[54] = +3.91998559e+00 + 1.57566363e-02 * T - 5.29405750e-06 * T2 + + 9.66386190e-10 * T3 - 7.37886228e-14 * T4 - + 8.25948108e+03 * invT; + // species 55: IC3H7 + species[55] = +2.87921040e-01 + 1.44066043e-02 * T - 4.75428307e-06 * T2 + + 8.54158455e-10 * T3 - 6.43282574e-14 * T4 + + 8.77362364e+03 * invT; + // species 56: C3H6 + species[56] = +9.21082630e-01 + 1.21669730e-02 * T - 3.89236090e-06 * T2 + + 6.82361275e-10 * T3 - 5.04035646e-14 * T4 + + 6.57712123e+02 * invT; + // species 57: C3H6OOH1-3 + species[57] = +6.23126530e+00 + 1.38714905e-02 * T - 4.58652857e-06 * T2 + + 8.26921330e-10 * T3 - 6.25429360e-14 * T4 - + 4.43242263e+02 * invT; + // species 58: C3H6OOH1-3O2 + species[58] = +1.16078890e+01 + 1.46546117e-02 * T - 5.02802500e-06 * T2 + + 9.32796745e-10 * T3 - 7.21577874e-14 * T4 - + 1.96011992e+04 * invT; + // species 59: OCHCH2CH2O + species[59] = +9.81624780e+00 + 7.13368325e-03 * T - 1.69111255e-06 * T2 + + 2.02972038e-10 * T3 - 9.65427784e-15 * T4 - + 1.75002033e+04 * invT; + // species 60: C3KET13 + species[60] = +7.58106638e+00 + 1.36571593e-02 * T - 4.65070170e-06 * T2 + + 8.57387890e-10 * T3 - 6.59742886e-14 * T4 - + 3.47726042e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = -3.78975116e-01 + 1.26465996e-02 * T - 5.34387297e-06 * T2 + + 1.22809228e-09 * T3 - 1.15993102e-13 * T4 - + 1.01353860e+04 * invT; + } else { + // species 53: CH3NO2 + species[53] = +7.37940446e+00 + 4.37911614e-03 * T - 1.02006561e-06 * T2 + + 1.20498338e-10 * T3 - 5.64953600e-15 * T4 - + 1.29959359e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = +3.99492822e+00 + 3.63752454e-03 * T - 7.22482247e-07 * T2 - + 2.31409260e-11 * T3 + 2.25293900e-14 * T4 - + 7.59099666e+03 * invT; + } else { + // species 42: CH2CO + species[42] = +5.36467030e+00 + 2.72893349e-03 * T - 6.14228587e-07 * T2 + + 7.08529465e-11 * T3 - 3.26597232e-15 * T4 - + 8.24720912e+03 * invT; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +1.88976454e+00 + 1.04732888e-02 * T - 5.83969240e-06 * T2 + + 1.81954947e-09 * T3 - 2.37824688e-13 * T4 + + 6.12390620e+03 * invT; + } else { + // species 36: CH2O2H + species[36] = +8.24697852e+00 + 2.30422771e-03 * T - 5.11671573e-07 * T2 + + 5.86087075e-11 * T3 - 2.69146212e-15 * T4 + + 4.11529953e+03 * invT; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = +1.90353584e+00 + 8.86283540e-03 * T - 8.98749190e-07 * T2 - + 8.64576332e-10 * T3 + 2.50449568e-13 * T4 - + 3.28930290e+03 * invT; + } else { + // species 47: C2H5O + species[47] = +7.19120635e+00 + 5.51959930e-03 * T - 1.25090179e-06 * T2 + + 1.45068946e-10 * T3 - 6.71470292e-15 * T4 - + 5.66847208e+03 * invT; + } +} + +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; + + // species with no change across T + // species 0: HE + species[0] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species 2: H + species[2] = +2.50000000e+00 + 2.54736600e+04 * invT; + // species 8: AR + species[8] = +2.50000000e+00 - 7.45375000e+02 * invT; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +4.99501831e+00 - 5.25272400e-03 * T + 2.02438278e-05 * T2 - + 1.68093239e-08 * T3 + 4.99768574e-12 * T4 + + 1.26490872e+04 * invT; + } else { + // species 38: C2H5 + species[38] = -1.10489358e+00 + 1.21755957e-02 * T - 4.65377173e-06 * T2 + + 9.74675742e-10 * T3 - 8.34570240e-14 * T4 + + 1.35030749e+04 * invT; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - + 9.17935173e+02 * invT; + // species 3: O + species[3] = +3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + + 2.91222592e+04 * invT; + // species 4: OH + species[4] = +3.99198424e+00 - 1.20053327e-03 * T + 1.53888011e-06 * T2 - + 9.69790765e-10 * T3 + 2.72639004e-13 * T4 + + 3.36889836e+03 * invT; + // species 5: H2O + species[5] = +4.19863520e+00 - 1.01820085e-03 * T + 2.17344720e-06 * T2 - + 1.37198172e-09 * T3 + 3.54393600e-13 * T4 - + 3.02937260e+04 * invT; + // species 6: O2 + species[6] = +3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - + 1.06394356e+03 * invT; + // species 7: N2 + species[7] = +3.53100528e+00 - 6.18304940e-05 * T - 1.67666478e-07 * T2 + + 6.08826530e-10 * T3 - 2.81762470e-13 * T4 - + 1.04697628e+03 * invT; + // species 9: H2O2 + species[9] = +4.31515149e+00 - 4.23695311e-04 * T + 5.88014410e-06 * T2 - + 5.66907360e-09 * T3 + 1.81790032e-12 * T4 - + 1.77067437e+04 * invT; + // species 10: HO2 + species[10] = +4.30179807e+00 - 2.37456049e-03 * T + 7.05276350e-06 * T2 - + 6.06909785e-09 * T3 + 1.85845045e-12 * T4 + + 2.64018485e+02 * invT; + // species 11: NH3 + species[11] = +2.20435200e+00 + 5.05738000e-03 * T - 4.88421667e-06 * T2 + + 3.61808750e-09 * T3 - 1.06570180e-12 * T4 - + 6.52548800e+03 * invT; + // species 12: NH2 + species[12] = +3.97883538e+00 - 2.56944044e-04 * T + 8.94787187e-07 * T2 - + 2.29708150e-10 * T3 - 1.96450230e-14 * T4 + + 2.12486673e+04 * invT; + // species 13: NO2 + species[13] = +3.39100918e+00 + 1.31224174e-03 * T + 1.69930102e-06 * T2 - + 1.90530123e-09 * T3 + 5.59920270e-13 * T4 + + 2.78130679e+03 * invT; + // species 14: HONO + species[14] = +3.49106617e+00 + 3.40558437e-03 * T - 4.36477067e-07 * T2 - + 5.85493010e-10 * T3 + 2.37863070e-13 * T4 - + 1.05722865e+04 * invT; + // species 15: NH + species[15] = +3.44697209e+00 + 2.78923909e-04 * T - 6.67631200e-07 * T2 + + 7.14882305e-10 * T3 - 2.24868568e-13 * T4 + + 4.17899268e+04 * invT; + // species 16: N + species[16] = +2.49976643e+00 + 2.51074797e-07 * T + 6.43637370e-10 * T2 - + 1.23658157e-12 * T3 + 5.48179012e-16 * T4 + + 5.60760710e+04 * invT; + // species 17: HNO + species[17] = +4.51988078e+00 - 2.71253811e-03 * T + 5.67465453e-06 * T2 - + 3.71770430e-09 * T3 + 8.89526996e-13 * T4 + + 1.17637925e+04 * invT; + // species 18: NO + species[18] = +4.15036687e+00 - 2.04445004e-03 * T + 3.12690575e-06 * T2 - + 1.87727225e-09 * T3 + 4.23485596e-13 * T4 + + 9.77018679e+03 * invT; + // species 19: H2NO + species[19] = +3.93370869e+00 + 1.10587802e-03 * T + 1.95406734e-06 * T2 - + 1.68232944e-09 * T3 + 4.35672342e-13 * T4 + + 6.59507215e+03 * invT; + // species 20: NNH + species[20] = +4.25474632e+00 - 1.72549149e-03 * T + 4.59295663e-06 * T2 - + 3.33159360e-09 * T3 + 8.82046794e-13 * T4 + + 2.88323793e+04 * invT; + // species 21: N2O + species[21] = +2.49126356e+00 + 4.58112488e-03 * T - 2.74949284e-06 * T2 + + 9.58224143e-10 * T3 - 1.43892357e-13 * T4 + + 8.84938621e+03 * invT; + // species 22: N2H2 + species[22] = +4.06590870e+00 - 2.17012209e-03 * T + 7.10834387e-06 * T2 - + 4.92099700e-09 * T3 + 1.19371034e-12 * T4 + + 2.32953530e+04 * invT; + // species 23: N2H3 + species[23] = +3.80271862e+00 + 2.76382070e-03 * T + 2.28286674e-07 * T2 - + 5.00741233e-10 * T3 + 1.24289148e-13 * T4 + + 2.57522809e+04 * invT; + // species 24: N2H4 + species[24] = +9.42542945e-01 + 1.06744135e-02 * T - 6.29019620e-06 * T2 + + 2.52407718e-09 * T3 - 4.61992584e-13 * T4 + + 1.09652651e+04 * invT; + // species 25: CO2 + species[25] = +2.35681300e+00 + 4.49206495e-03 * T - 2.37402107e-06 * T2 + + 6.14325200e-10 * T3 - 2.85770960e-14 * T4 - + 4.83719710e+04 * invT; + // species 26: CO + species[26] = +3.57953350e+00 - 3.05176845e-04 * T + 3.38938100e-07 * T2 + + 2.26751465e-10 * T3 - 1.80884898e-13 * T4 - + 1.43440860e+04 * invT; + // species 27: CH4 + species[27] = +5.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - + 1.02465983e+04 * invT; + // species 28: CH3 + species[28] = +3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + + 1.64227160e+04 * invT; + // species 29: CH3O2 + species[29] = +5.52804580e+00 - 4.38695335e-03 * T + 1.78666533e-05 * T2 - + 1.55592640e-08 * T3 + 4.70940998e-12 * T4 - + 1.16495256e+02 * invT; + // species 30: CH3O2H + species[30] = +4.65854273e+00 + 1.55326824e-04 * T + 1.41905987e-05 * T2 - + 1.41191937e-08 * T3 + 4.52902678e-12 * T4 - + 1.70148766e+04 * invT; + // species 31: CH2 + species[31] = +3.71757846e+00 + 6.36956300e-04 * T + 7.24490837e-07 * T2 - + 8.72146250e-10 * T3 + 3.30417732e-13 * T4 + + 4.58723866e+04 * invT; + // species 32: HCO + species[32] = +4.23754610e+00 - 1.66037629e-03 * T + 4.66767547e-06 * T2 - + 3.35599987e-09 * T3 + 8.74832416e-13 * T4 + + 3.87241185e+03 * invT; + // species 33: CH2O + species[33] = +4.79372312e+00 - 4.95416661e-03 * T + 1.24406663e-05 * T2 - + 9.48213092e-09 * T3 + 2.63545282e-12 * T4 - + 1.43791953e+04 * invT; + // species 34: C2H4 + species[34] = +4.24760731e+00 - 4.96347434e-03 * T + 2.04463377e-05 * T2 - + 1.81607807e-08 * T3 + 5.61570916e-12 * T4 + + 5.01597556e+03 * invT; + // species 35: CH3O + species[35] = +3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + + 1.29569760e+03 * invT; + // species 37: CH3OH + species[37] = +5.65851051e+00 - 8.14917095e-03 * T + 2.30646052e-05 * T2 - + 1.89593232e-08 * T3 + 5.60855100e-12 * T4 - + 2.56119736e+04 * invT; + // species 39: C2H6 + species[39] = +4.29142572e+00 - 2.75077450e-03 * T + 1.99812819e-05 * T2 - + 1.77116617e-08 * T3 + 5.37371672e-12 * T4 - + 1.15222056e+04 * invT; + // species 40: C2H3 + species[40] = +3.14512897e+00 + 1.14152787e-03 * T + 7.93071367e-06 * T2 - + 8.44037115e-09 * T3 + 2.81299584e-12 * T4 + + 3.45668480e+04 * invT; + // species 41: CH2CHO + species[41] = +9.86311004e-01 + 1.12460108e-02 * T - 5.49376453e-06 * T2 + + 1.46654310e-09 * T3 - 1.36310229e-13 * T4 + + 1.07163704e+03 * invT; + // species 43: C2H2 + species[43] = +8.08679682e-01 + 1.16807881e-02 * T - 1.18390745e-05 * T2 + + 7.00382395e-09 * T3 - 1.70015033e-12 * T4 + + 2.64289808e+04 * invT; + // species 44: CH2OH + species[44] = +4.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - + 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - + 3.50072890e+03 * invT; + // species 45: C2H5O2 + species[45] = +5.41024375e+00 - 3.46971012e-04 * T + 2.11778813e-05 * T2 - + 2.09460260e-08 * T3 + 6.71735992e-12 * T4 - + 4.81407036e+03 * invT; + // species 46: C2H5O2H + species[46] = +5.06694698e+00 + 3.76503836e-03 * T + 1.60994447e-05 * T2 - + 1.74065066e-08 * T3 + 5.72743834e-12 * T4 - + 2.15982512e+04 * invT; + // species 48: CH3CHO + species[48] = +4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - + 2.15728780e+04 * invT; + // species 49: HCCO + species[49] = +1.87607969e+00 + 1.10602709e-02 * T - 1.19623108e-05 * T2 + + 7.63506352e-09 * T3 - 2.02562138e-12 * T4 + + 2.01633840e+04 * invT; + // species 50: C3H8 + species[50] = +4.40544497e+00 + 7.49414715e-04 * T + 2.27242228e-05 * T2 - + 2.18379683e-08 * T3 + 6.84543510e-12 * T4 - + 1.45263856e+04 * invT; + // species 51: NC3H7 + species[51] = +4.17115101e+00 + 1.75782327e-03 * T + 1.91774200e-05 * T2 - + 1.92329869e-08 * T3 + 6.16846776e-12 * T4 + + 1.03875523e+04 * invT; + // species 52: H2CN + species[52] = +2.85393737e+00 + 2.46145239e-03 * T + 1.32295719e-06 * T2 - + 1.54837012e-09 * T3 + 4.26561330e-13 * T4 + + 2.75955712e+04 * invT; + // species 54: NC3H7O2 + species[54] = +5.47042383e+00 + 4.01862896e-03 * T + 2.07789779e-05 * T2 - + 2.17351114e-08 * T3 + 7.02870348e-12 * T4 - + 7.54594190e+03 * invT; + // species 55: IC3H7 + species[55] = +6.26934547e+00 - 6.02305200e-03 * T + 3.01383034e-05 * T2 - + 2.64653625e-08 * T3 + 8.03131422e-12 * T4 + + 8.55314750e+03 * invT; + // species 56: C3H6 + species[56] = +4.31009158e+00 - 5.35159220e-04 * T + 1.97990767e-05 * T2 - + 1.86777980e-08 * T3 + 5.82591238e-12 * T4 + + 7.63241094e+02 * invT; + // species 57: C3H6OOH1-3 + species[57] = +5.50078943e+00 + 7.52499625e-03 * T + 1.51381738e-05 * T2 - + 1.81403913e-08 * T3 + 6.16117866e-12 * T4 + + 6.52616591e+02 * invT; + // species 58: C3H6OOH1-3O2 + species[58] = +7.24781475e+00 + 1.64464220e-02 * T + 4.34986363e-06 * T2 - + 1.09095366e-08 * T3 + 4.13026640e-12 * T4 - + 1.77709148e+04 * invT; + // species 59: OCHCH2CH2O + species[59] = -5.00838068e-01 + 2.59934040e-02 * T - 2.25631831e-05 * T2 + + 1.45321964e-08 * T3 - 4.23026272e-12 * T4 - + 1.42793836e+04 * invT; + // species 60: C3KET13 + species[60] = +7.59820874e+00 + 1.15312092e-02 * T + 2.30280223e-06 * T2 - + 5.58394255e-09 * T3 + 1.96193927e-12 * T4 - + 3.42038835e+04 * invT; + } else { + // species 1: H2 + species[1] = +2.93286575e+00 + 4.13304013e-04 * T - 4.88007880e-08 * T2 + + 3.85251035e-12 * T3 - 1.37760960e-16 * T4 - + 8.13065581e+02 * invT; + // species 3: O + species[3] = +2.54363697e+00 - 1.36581243e-05 * T - 1.39676507e-09 * T2 + + 1.23870461e-12 * T3 - 9.59107388e-17 * T4 + + 2.92260120e+04 * invT; + // species 4: OH + species[4] = +2.83853033e+00 + 5.53706445e-04 * T - 9.80000697e-08 * T2 + + 1.05174682e-11 * T3 - 4.84579780e-16 * T4 + + 3.69780808e+03 * invT; + // species 5: H2O + species[5] = +2.67703890e+00 + 1.48659080e-03 * T - 2.57922963e-07 * T2 + + 2.36083785e-11 * T3 - 8.53799820e-16 * T4 - + 2.98858940e+04 * invT; + // species 6: O2 + species[6] = +3.66096065e+00 + 3.28182906e-04 * T - 4.70498757e-08 * T2 + + 5.14494837e-12 * T3 - 2.59826872e-16 * T4 - + 1.21597718e+03 * invT; + // species 7: N2 + species[7] = +2.95257637e+00 + 6.98450200e-04 * T - 1.64210534e-07 * T2 + + 1.96502549e-11 * T3 - 9.21510408e-16 * T4 - + 9.23948688e+02 * invT; + // species 9: H2O2 + species[9] = +4.57977305e+00 + 2.02663002e-03 * T - 4.32815767e-07 * T2 + + 4.95528500e-11 * T3 - 2.27937584e-15 * T4 - + 1.80071775e+04 * invT; + // species 10: HO2 + species[10] = +4.17228741e+00 + 9.40588135e-04 * T - 1.15425762e-07 * T2 + + 4.86643873e-12 * T3 + 3.52513810e-17 * T4 + + 3.10206839e+01 * invT; + // species 11: NH3 + species[11] = +2.46190400e+00 + 3.02958300e-03 * T - 6.68325667e-07 * T2 + + 7.84000750e-11 * T3 - 3.87663400e-15 * T4 - + 6.49327000e+03 * invT; + // species 12: NH2 + species[12] = +2.62839610e+00 + 1.72189944e-03 * T - 3.62021217e-07 * T2 + + 3.76785095e-11 * T3 - 9.18846560e-16 * T4 + + 2.15909586e+04 * invT; + // species 13: NO2 + species[13] = +3.65239279e+00 + 2.35816155e-03 * T - 9.15305827e-07 * T2 + + 1.86345709e-10 * T3 - 1.52778222e-14 * T4 + + 2.57216137e+03 * invT; + // species 14: HONO + species[14] = +4.19966671e+00 + 2.97108669e-03 * T - 9.84682780e-07 * T2 + + 1.79961547e-10 * T3 - 1.34981812e-14 * T4 - + 1.08122769e+04 * invT; + // species 15: NH + species[15] = +2.95100955e+00 + 4.54997219e-04 * T - 2.78527480e-08 * T2 - + 1.29328007e-11 * T3 + 2.27962872e-15 * T4 + + 4.19707045e+04 * invT; + // species 16: N + species[16] = +2.41604245e+00 + 8.73318830e-05 * T - 3.96215207e-08 * T2 + + 7.54625135e-12 * T3 - 4.06520318e-16 * T4 + + 5.61051512e+04 * invT; + // species 17: HNO + species[17] = +2.58819802e+00 + 2.43854411e-03 * T - 7.64144383e-07 * T2 + + 1.45553507e-10 * T3 - 1.18962349e-14 * T4 + + 1.20213574e+04 * invT; + // species 18: NO + species[18] = +2.79462839e+00 + 1.06130293e-03 * T - 3.73123237e-07 * T2 + + 6.98802545e-11 * T3 - 5.37250726e-15 * T4 + + 1.00019069e+04 * invT; + // species 19: H2NO + species[19] = +3.36485636e+00 + 3.06653716e-03 * T - 8.29546287e-07 * T2 + + 1.20954617e-10 * T3 - 7.27991872e-15 * T4 + + 6.62654717e+03 * invT; + // species 20: NNH + species[20] = +3.42744423e+00 + 1.61647617e-03 * T - 3.90987663e-07 * T2 + + 4.76270890e-11 * T3 - 2.28983012e-15 * T4 + + 2.88067740e+04 * invT; + // species 21: N2O + species[21] = +3.61316907e+00 + 2.57985233e-03 * T - 9.90758750e-07 * T2 + + 2.00126325e-10 * T3 - 1.65266390e-14 * T4 + + 8.60075126e+03 * invT; + // species 22: N2H2 + species[22] = +1.53340891e+00 + 4.66017152e-03 * T - 1.48724376e-06 * T2 + + 2.59443835e-10 * T3 - 1.89072250e-14 * T4 + + 2.36253236e+04 * invT; + // species 23: N2H3 + species[23] = +3.20302281e+00 + 3.99581478e-03 * T - 1.03630985e-06 * T2 + + 1.47858255e-10 * T3 - 8.69099418e-15 * T4 + + 2.58689598e+04 * invT; + // species 24: N2H4 + species[24] = +3.21893892e+00 + 6.16020640e-03 * T - 1.81457383e-06 * T2 + + 3.05558375e-10 * T3 - 2.21473040e-14 * T4 + + 1.05061274e+04 * invT; + // species 25: CO2 + species[25] = +4.63651110e+00 + 1.37072845e-03 * T - 3.31965863e-07 * T2 + + 4.00966650e-11 * T3 - 1.83239714e-15 * T4 - + 4.90249040e+04 * invT; + // species 26: CO + species[26] = +3.04848590e+00 + 6.75864050e-04 * T - 1.61931350e-07 * T2 + + 1.97134110e-11 * T3 - 9.39614920e-16 * T4 - + 1.42661170e+04 * invT; + // species 27: CH4 + species[27] = +1.65326226e+00 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - + 1.00095936e+04 * invT; + // species 28: CH3 + species[28] = +2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + + 1.65095130e+04 * invT; + // species 29: CH3O2 + species[29] = +3.06355808e+00 + 7.07012855e-03 * T - 2.36573209e-06 * T2 + + 4.30311830e-10 * T3 - 3.27546378e-14 * T4 - + 1.24115232e+02 * invT; + // species 30: CH3O2H + species[30] = +4.20735213e+00 + 7.75473300e-03 * T - 2.55643193e-06 * T2 + + 4.58580405e-10 * T3 - 3.44984236e-14 * T4 - + 1.74303104e+04 * invT; + // species 31: CH2 + species[31] = +3.14631886e+00 + 1.51835629e-03 * T - 3.32158146e-07 * T2 + + 3.76208950e-11 * T3 - 1.71467103e-15 * T4 + + 4.60412605e+04 * invT; + // species 32: HCO + species[32] = +3.92001542e+00 + 1.26139662e-03 * T - 2.23668055e-07 * T2 + + 2.64039870e-11 * T3 - 1.48759652e-15 * T4 + + 3.65342928e+03 * invT; + // species 33: CH2O + species[33] = +3.16952665e+00 + 3.09660280e-03 * T - 7.50187887e-07 * T2 + + 9.14939150e-11 * T3 - 4.40298916e-15 * T4 - + 1.45486831e+04 * invT; + // species 34: C2H4 + species[34] = +1.60864693e+00 + 7.53045170e-03 * T - 2.34471834e-06 * T2 + + 4.01183635e-10 * T3 - 2.90070414e-14 * T4 + + 5.03481778e+03 * invT; + // species 35: CH3O + species[35] = +4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + + 3.78111940e+02 * invT; + // species 37: CH3OH + species[37] = +3.52726795e+00 + 5.15893915e-03 * T - 1.20964315e-06 * T2 + + 1.44362004e-10 * T3 - 6.84365264e-15 * T4 - + 2.60028834e+04 * invT; + // species 39: C2H6 + species[39] = +4.04666411e+00 + 7.67694010e-03 * T - 1.82346495e-06 * T2 + + 2.19456636e-10 * T3 - 1.04633506e-14 * T4 - + 1.24473499e+04 * invT; + // species 40: C2H3 + species[40] = +2.94703852e+00 + 5.18868660e-03 * T - 1.59377799e-06 * T2 + + 2.69239020e-10 * T3 - 1.92426987e-14 * T4 + + 3.43648997e+04 * invT; + // species 41: CH2CHO + species[41] = +3.63026330e+00 + 7.06197020e-03 * T - 2.38826049e-06 * T2 + + 4.40657510e-10 * T3 - 3.40783992e-14 * T4 + + 4.29875072e+02 * invT; + // species 43: C2H2 + species[43] = +4.65878489e+00 + 2.44198333e-03 * T - 5.36096293e-07 * T2 + + 6.17436360e-11 * T3 - 2.77211918e-15 * T4 + + 2.57594042e+04 * invT; + // species 44: CH2OH + species[44] = +5.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + + 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - + 4.03409640e+03 * invT; + // species 45: C2H5O2 + species[45] = +4.70243558e+00 + 1.09799290e-02 * T - 3.67779113e-06 * T2 + + 6.69727603e-10 * T3 - 5.10378282e-14 * T4 - + 5.42484554e+03 * invT; + // species 46: C2H5O2H + species[46] = +5.36989360e+00 + 1.18947438e-02 * T - 3.94399623e-06 * T2 + + 7.12164897e-10 * T3 - 5.39058198e-14 * T4 - + 2.23247897e+04 * invT; + // species 48: CH3CHO + species[48] = +5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - + 2.25931220e+04 * invT; + // species 49: HCCO + species[49] = +5.91479333e+00 + 1.85704365e-03 * T - 4.33790033e-07 * T2 + + 5.16183362e-11 * T3 - 2.42953518e-15 * T4 + + 1.93596301e+04 * invT; + // species 50: C3H8 + species[50] = +1.40021346e+00 + 1.59210396e-02 * T - 5.22648800e-06 * T2 + + 9.35096698e-10 * T3 - 7.01941408e-14 * T4 - + 1.45995041e+04 * invT; + // species 51: NC3H7 + species[51] = +2.48159455e+00 + 1.34917714e-02 * T - 4.38665627e-06 * T2 + + 7.78662228e-10 * T3 - 5.80737956e-14 * T4 + + 1.01221292e+04 * invT; + // species 52: H2CN + species[52] = +2.29739405e+00 + 4.41286409e-03 * T - 1.46677958e-06 * T2 + + 2.65660790e-10 * T3 - 2.00773598e-14 * T4 + + 2.76230474e+04 * invT; + // species 54: NC3H7O2 + species[54] = +4.91998559e+00 + 1.57566363e-02 * T - 5.29405750e-06 * T2 + + 9.66386190e-10 * T3 - 7.37886228e-14 * T4 - + 8.25948108e+03 * invT; + // species 55: IC3H7 + species[55] = +1.28792104e+00 + 1.44066043e-02 * T - 4.75428307e-06 * T2 + + 8.54158455e-10 * T3 - 6.43282574e-14 * T4 + + 8.77362364e+03 * invT; + // species 56: C3H6 + species[56] = +1.92108263e+00 + 1.21669730e-02 * T - 3.89236090e-06 * T2 + + 6.82361275e-10 * T3 - 5.04035646e-14 * T4 + + 6.57712123e+02 * invT; + // species 57: C3H6OOH1-3 + species[57] = +7.23126530e+00 + 1.38714905e-02 * T - 4.58652857e-06 * T2 + + 8.26921330e-10 * T3 - 6.25429360e-14 * T4 - + 4.43242263e+02 * invT; + // species 58: C3H6OOH1-3O2 + species[58] = +1.26078890e+01 + 1.46546117e-02 * T - 5.02802500e-06 * T2 + + 9.32796745e-10 * T3 - 7.21577874e-14 * T4 - + 1.96011992e+04 * invT; + // species 59: OCHCH2CH2O + species[59] = +1.08162478e+01 + 7.13368325e-03 * T - 1.69111255e-06 * T2 + + 2.02972038e-10 * T3 - 9.65427784e-15 * T4 - + 1.75002033e+04 * invT; + // species 60: C3KET13 + species[60] = +8.58106638e+00 + 1.36571593e-02 * T - 4.65070170e-06 * T2 + + 8.57387890e-10 * T3 - 6.59742886e-14 * T4 - + 3.47726042e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = +6.21024884e-01 + 1.26465996e-02 * T - 5.34387297e-06 * T2 + + 1.22809228e-09 * T3 - 1.15993102e-13 * T4 - + 1.01353860e+04 * invT; + } else { + // species 53: CH3NO2 + species[53] = +8.37940446e+00 + 4.37911614e-03 * T - 1.02006561e-06 * T2 + + 1.20498338e-10 * T3 - 5.64953600e-15 * T4 - + 1.29959359e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = +4.99492822e+00 + 3.63752454e-03 * T - 7.22482247e-07 * T2 - + 2.31409260e-11 * T3 + 2.25293900e-14 * T4 - + 7.59099666e+03 * invT; + } else { + // species 42: CH2CO + species[42] = +6.36467030e+00 + 2.72893349e-03 * T - 6.14228587e-07 * T2 + + 7.08529465e-11 * T3 - 3.26597232e-15 * T4 - + 8.24720912e+03 * invT; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +2.88976454e+00 + 1.04732888e-02 * T - 5.83969240e-06 * T2 + + 1.81954947e-09 * T3 - 2.37824688e-13 * T4 + + 6.12390620e+03 * invT; + } else { + // species 36: CH2O2H + species[36] = +9.24697852e+00 + 2.30422771e-03 * T - 5.11671573e-07 * T2 + + 5.86087075e-11 * T3 - 2.69146212e-15 * T4 + + 4.11529953e+03 * invT; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = +2.90353584e+00 + 8.86283540e-03 * T - 8.98749190e-07 * T2 - + 8.64576332e-10 * T3 + 2.50449568e-13 * T4 - + 3.28930290e+03 * invT; + } else { + // species 47: C2H5O + species[47] = +8.19120635e+00 + 5.51959930e-03 * T - 1.25090179e-06 * T2 + + 1.45068946e-10 * T3 - 6.71470292e-15 * T4 - + 5.66847208e+03 * invT; + } +} + +// compute the S/R at the given temperature (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEntropy(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real logT = log(T); + + // species with no change across T + // species 0: HE + species[0] = +2.50000000e+00 * logT + 9.28723974e-01; + // species 2: H + species[2] = +2.50000000e+00 * logT - 4.46682850e-01; + // species 8: AR + species[8] = +2.50000000e+00 * logT + 4.37967491e+00; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = +4.99501831e+00 * logT - 1.05054480e-02 * T + + 3.03657417e-05 * T2 - 2.24124319e-08 * T3 + + 6.24710718e-12 * T4 + 2.76182763e+00; + } else { + // species 38: C2H5 + species[38] = -1.10489358e+00 * logT + 2.43511913e-02 * T - + 6.98065760e-06 * T2 + 1.29956766e-09 * T3 - + 1.04321280e-13 * T4 + 3.00146907e+01; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +2.34433112e+00 * logT + 7.98052075e-03 * T - + 9.73907550e-06 * T2 + 6.71906980e-09 * T3 - + 1.84402940e-12 * T4 + 6.83010238e-01; + // species 3: O + species[3] = +3.16826710e+00 * logT - 3.27931884e-03 * T + + 3.32153198e-06 * T2 - 2.04268875e-09 * T3 + + 5.28164927e-13 * T4 + 2.05193346e+00; + // species 4: OH + species[4] = +3.99198424e+00 * logT - 2.40106655e-03 * T + + 2.30832017e-06 * T2 - 1.29305435e-09 * T3 + + 3.40798755e-13 * T4 - 1.03998477e-01; + // species 5: H2O + species[5] = +4.19863520e+00 * logT - 2.03640170e-03 * T + + 3.26017080e-06 * T2 - 1.82930897e-09 * T3 + + 4.42992000e-13 * T4 - 8.49009010e-01; + // species 6: O2 + species[6] = +3.78245636e+00 * logT - 2.99673416e-03 * T + + 4.92365101e-06 * T2 - 3.22709836e-09 * T3 + + 8.10932092e-13 * T4 + 3.65767573e+00; + // species 7: N2 + species[7] = +3.53100528e+00 * logT - 1.23660988e-04 * T - + 2.51499717e-07 * T2 + 8.11768707e-10 * T3 - + 3.52203088e-13 * T4 + 2.96747038e+00; + // species 9: H2O2 + species[9] = +4.31515149e+00 * logT - 8.47390622e-04 * T + + 8.82021615e-06 * T2 - 7.55876480e-09 * T3 + + 2.27237539e-12 * T4 + 3.27373319e+00; + // species 10: HO2 + species[10] = +4.30179807e+00 * logT - 4.74912097e-03 * T + + 1.05791453e-05 * T2 - 8.09213047e-09 * T3 + + 2.32306306e-12 * T4 + 3.71666220e+00; + // species 11: NH3 + species[11] = +2.20435200e+00 * logT + 1.01147600e-02 * T - + 7.32632500e-06 * T2 + 4.82411667e-09 * T3 - + 1.33212725e-12 * T4 + 8.12713800e+00; + // species 12: NH2 + species[12] = +3.97883538e+00 * logT - 5.13888088e-04 * T + + 1.34218078e-06 * T2 - 3.06277533e-10 * T3 - + 2.45562788e-14 * T4 + 7.77619668e-01; + // species 13: NO2 + species[13] = +3.39100918e+00 * logT + 2.62448348e-03 * T + + 2.54895153e-06 * T2 - 2.54040164e-09 * T3 + + 6.99900337e-13 * T4 + 8.57220275e+00; + // species 14: HONO + species[14] = +3.49106617e+00 * logT + 6.81116875e-03 * T - + 6.54715600e-07 * T2 - 7.80657347e-10 * T3 + + 2.97328837e-13 * T4 + 8.99803804e+00; + // species 15: NH + species[15] = +3.44697209e+00 * logT + 5.57847818e-04 * T - + 1.00144680e-06 * T2 + 9.53176407e-10 * T3 - + 2.81085710e-13 * T4 + 2.02990852e+00; + // species 16: N + species[16] = +2.49976643e+00 * logT + 5.02149594e-07 * T + + 9.65456055e-10 * T2 - 1.64877543e-12 * T3 + + 6.85223765e-16 * T4 + 4.19499326e+00; + // species 17: HNO + species[17] = +4.51988078e+00 * logT - 5.42507623e-03 * T + + 8.51198180e-06 * T2 - 4.95693907e-09 * T3 + + 1.11190875e-12 * T4 + 1.75618526e+00; + // species 18: NO + species[18] = +4.15036687e+00 * logT - 4.08890008e-03 * T + + 4.69035863e-06 * T2 - 2.50302967e-09 * T3 + + 5.29356995e-13 * T4 + 2.53971032e+00; + // species 19: H2NO + species[19] = +3.93370869e+00 * logT + 2.21175605e-03 * T + + 2.93110100e-06 * T2 - 2.24310592e-09 * T3 + + 5.44590427e-13 * T4 + 4.42022091e+00; + // species 20: NNH + species[20] = +4.25474632e+00 * logT - 3.45098298e-03 * T + + 6.88943495e-06 * T2 - 4.44212480e-09 * T3 + + 1.10255849e-12 * T4 + 3.28551762e+00; + // species 21: N2O + species[21] = +2.49126356e+00 * logT + 9.16224976e-03 * T - + 4.12423926e-06 * T2 + 1.27763219e-09 * T3 - + 1.79865446e-13 * T4 + 9.80262335e+00; + // species 22: N2H2 + species[22] = +4.06590870e+00 * logT - 4.34024418e-03 * T + + 1.06625158e-05 * T2 - 6.56132933e-09 * T3 + + 1.49213793e-12 * T4 + 3.56067162e+00; + // species 23: N2H3 + species[23] = +3.80271862e+00 * logT + 5.52764141e-03 * T + + 3.42430011e-07 * T2 - 6.67654977e-10 * T3 + + 1.55361435e-13 * T4 + 5.58213774e+00; + // species 24: N2H4 + species[24] = +9.42542945e-01 * logT + 2.13488271e-02 * T - + 9.43529430e-06 * T2 + 3.36543623e-09 * T3 - + 5.77490730e-13 * T4 + 1.75719609e+01; + // species 25: CO2 + species[25] = +2.35681300e+00 * logT + 8.98412990e-03 * T - + 3.56103160e-06 * T2 + 8.19100267e-10 * T3 - + 3.57213700e-14 * T4 + 9.90090350e+00; + // species 26: CO + species[26] = +3.57953350e+00 * logT - 6.10353690e-04 * T + + 5.08407150e-07 * T2 + 3.02335287e-10 * T3 - + 2.26106122e-13 * T4 + 3.50840930e+00; + // species 27: CH4 + species[27] = +5.14911468e+00 * logT - 1.36622009e-02 * T + + 2.45726961e-05 * T2 - 1.61415589e-08 * T3 + + 4.16508602e-12 * T4 - 4.63848842e+00; + // species 28: CH3 + species[28] = +3.65717970e+00 * logT + 2.12659790e-03 * T + + 2.72919415e-06 * T2 - 2.20603343e-09 * T3 + + 6.16426850e-13 * T4 + 1.67353540e+00; + // species 29: CH3O2 + species[29] = +5.52804580e+00 * logT - 8.77390670e-03 * T + + 2.67999800e-05 * T2 - 2.07456853e-08 * T3 + + 5.88676247e-12 * T4 + 1.56491488e+00; + // species 30: CH3O2H + species[30] = +4.65854273e+00 * logT + 3.10653649e-04 * T + + 2.12858980e-05 * T2 - 1.88255915e-08 * T3 + + 5.66128347e-12 * T4 + 4.93439159e+00; + // species 31: CH2 + species[31] = +3.71757846e+00 * logT + 1.27391260e-03 * T + + 1.08673626e-06 * T2 - 1.16286167e-09 * T3 + + 4.13022165e-13 * T4 + 1.75297945e+00; + // species 32: HCO + species[32] = +4.23754610e+00 * logT - 3.32075257e-03 * T + + 7.00151320e-06 * T2 - 4.47466650e-09 * T3 + + 1.09354052e-12 * T4 + 3.30834869e+00; + // species 33: CH2O + species[33] = +4.79372312e+00 * logT - 9.90833322e-03 * T + + 1.86609995e-05 * T2 - 1.26428412e-08 * T3 + + 3.29431603e-12 * T4 + 6.02798058e-01; + // species 34: C2H4 + species[34] = +4.24760731e+00 * logT - 9.92694869e-03 * T + + 3.06695065e-05 * T2 - 2.42143743e-08 * T3 + + 7.01963645e-12 * T4 + 2.91763124e+00; + // species 35: CH3O + species[35] = +3.71180502e+00 * logT - 2.80463306e-03 * T + + 1.88275486e-05 * T2 - 1.57690696e-08 * T3 + + 4.66471050e-12 * T4 + 6.57240864e+00; + // species 37: CH3OH + species[37] = +5.65851051e+00 * logT - 1.62983419e-02 * T + + 3.45969078e-05 * T2 - 2.52790975e-08 * T3 + + 7.01068875e-12 * T4 - 8.97330508e-01; + // species 39: C2H6 + species[39] = +4.29142572e+00 * logT - 5.50154901e-03 * T + + 2.99719229e-05 * T2 - 2.36155490e-08 * T3 + + 6.71714590e-12 * T4 + 2.66678994e+00; + // species 40: C2H3 + species[40] = +3.14512897e+00 * logT + 2.28305573e-03 * T + + 1.18960705e-05 * T2 - 1.12538282e-08 * T3 + + 3.51624480e-12 * T4 + 8.68163141e+00; + // species 41: CH2CHO + species[41] = +9.86311004e-01 * logT + 2.24920216e-02 * T - + 8.24064680e-06 * T2 + 1.95539080e-09 * T3 - + 1.70387787e-13 * T4 + 1.95196726e+01; + // species 43: C2H2 + species[43] = +8.08679682e-01 * logT + 2.33615762e-02 * T - + 1.77586117e-05 * T2 + 9.33843193e-09 * T3 - + 2.12518791e-12 * T4 + 1.39396761e+01; + // species 44: CH2OH + species[44] = +4.47834367e+00 * logT - 1.35070310e-03 * T + + 1.39242490e-05 * T2 - 1.21623020e-08 * T3 + + 3.69768625e-12 * T4 + 3.30913500e+00; + // species 45: C2H5O2 + species[45] = +5.41024375e+00 * logT - 6.93942023e-04 * T + + 3.17668219e-05 * T2 - 2.79280346e-08 * T3 + + 8.39669990e-12 * T4 + 4.37174436e+00; + // species 46: C2H5O2H + species[46] = +5.06694698e+00 * logT + 7.53007673e-03 * T + + 2.41491670e-05 * T2 - 2.32086755e-08 * T3 + + 7.15929792e-12 * T4 + 5.41562645e+00; + // species 48: CH3CHO + species[48] = +4.72945950e+00 * logT - 3.19328580e-03 * T + + 2.37674605e-05 * T2 - 1.91528703e-08 * T3 + + 5.48277800e-12 * T4 + 4.10301590e+00; + // species 49: HCCO + species[49] = +1.87607969e+00 * logT + 2.21205418e-02 * T - + 1.79434663e-05 * T2 + 1.01800847e-08 * T3 - + 2.53202673e-12 * T4 + 1.36968290e+01; + // species 50: C3H8 + species[50] = +4.40544497e+00 * logT + 1.49882943e-03 * T + + 3.40863341e-05 * T2 - 2.91172911e-08 * T3 + + 8.55679388e-12 * T4 + 4.75462035e+00; + // species 51: NC3H7 + species[51] = +4.17115101e+00 * logT + 3.51564655e-03 * T + + 2.87661299e-05 * T2 - 2.56439826e-08 * T3 + + 7.71058470e-12 * T4 + 7.64185086e+00; + // species 52: H2CN + species[52] = +2.85393737e+00 * logT + 4.92290479e-03 * T + + 1.98443578e-06 * T2 - 2.06449350e-09 * T3 + + 5.33201663e-13 * T4 + 9.08865766e+00; + // species 54: NC3H7O2 + species[54] = +5.47042383e+00 * logT + 8.03725792e-03 * T + + 3.11684669e-05 * T2 - 2.89801485e-08 * T3 + + 8.78587935e-12 * T4 + 6.93921239e+00; + // species 55: IC3H7 + species[55] = +6.26934547e+00 * logT - 1.20461040e-02 * T + + 4.52074551e-05 * T2 - 3.52871500e-08 * T3 + + 1.00391428e-11 * T4 - 5.55855157e-01; + // species 56: C3H6 + species[56] = +4.31009158e+00 * logT - 1.07031844e-03 * T + + 2.96986151e-05 * T2 - 2.49037307e-08 * T3 + + 7.28239048e-12 * T4 + 5.72920478e+00; + // species 57: C3H6OOH1-3 + species[57] = +5.50078943e+00 * logT + 1.50499925e-02 * T + + 2.27072607e-05 * T2 - 2.41871884e-08 * T3 + + 7.70147332e-12 * T4 + 7.15821560e+00; + // species 58: C3H6OOH1-3O2 + species[58] = +7.24781475e+00 * logT + 3.28928441e-02 * T + + 6.52479545e-06 * T2 - 1.45460487e-08 * T3 + + 5.16283300e-12 * T4 - 9.17725040e-01; + // species 59: OCHCH2CH2O + species[59] = -5.00838068e-01 * logT + 5.19868081e-02 * T - + 3.38447746e-05 * T2 + 1.93762619e-08 * T3 - + 5.28782840e-12 * T4 + 3.13661013e+01; + // species 60: C3KET13 + species[60] = +7.59820874e+00 * logT + 2.30624183e-02 * T + + 3.45420335e-06 * T2 - 7.44525673e-09 * T3 + + 2.45242409e-12 * T4 - 4.50289938e+00; + } else { + // species 1: H2 + species[1] = +2.93286575e+00 * logT + 8.26608026e-04 * T - + 7.32011820e-08 * T2 + 5.13668047e-12 * T3 - + 1.72201200e-16 * T4 - 1.02432865e+00; + // species 3: O + species[3] = +2.54363697e+00 * logT - 2.73162486e-05 * T - + 2.09514760e-09 * T2 + 1.65160615e-12 * T3 - + 1.19888423e-16 * T4 + 4.92229457e+00; + // species 4: OH + species[4] = +2.83853033e+00 * logT + 1.10741289e-03 * T - + 1.47000104e-07 * T2 + 1.40232910e-11 * T3 - + 6.05724725e-16 * T4 + 5.84494652e+00; + // species 5: H2O + species[5] = +2.67703890e+00 * logT + 2.97318160e-03 * T - + 3.86884445e-07 * T2 + 3.14778380e-11 * T3 - + 1.06724977e-15 * T4 + 6.88255000e+00; + // species 6: O2 + species[6] = +3.66096065e+00 * logT + 6.56365811e-04 * T - + 7.05748135e-08 * T2 + 6.85993117e-12 * T3 - + 3.24783590e-16 * T4 + 3.41536279e+00; + // species 7: N2 + species[7] = +2.95257637e+00 * logT + 1.39690040e-03 * T - + 2.46315802e-07 * T2 + 2.62003398e-11 * T3 - + 1.15188801e-15 * T4 + 5.87188762e+00; + // species 9: H2O2 + species[9] = +4.57977305e+00 * logT + 4.05326003e-03 * T - + 6.49223650e-07 * T2 + 6.60704667e-11 * T3 - + 2.84921980e-15 * T4 + 6.64970694e-01; + // species 10: HO2 + species[10] = +4.17228741e+00 * logT + 1.88117627e-03 * T - + 1.73138643e-07 * T2 + 6.48858497e-12 * T3 + + 4.40642262e-17 * T4 + 2.95767672e+00; + // species 11: NH3 + species[11] = +2.46190400e+00 * logT + 6.05916600e-03 * T - + 1.00248850e-06 * T2 + 1.04533433e-10 * T3 - + 4.84579250e-15 * T4 + 7.47209700e+00; + // species 12: NH2 + species[12] = +2.62839610e+00 * logT + 3.44379888e-03 * T - + 5.43031825e-07 * T2 + 5.02380127e-11 * T3 - + 1.14855820e-15 * T4 + 7.65372613e+00; + // species 13: NO2 + species[13] = +3.65239279e+00 * logT + 4.71632310e-03 * T - + 1.37295874e-06 * T2 + 2.48460945e-10 * T3 - + 1.90972777e-14 * T4 + 6.52683440e+00; + // species 14: HONO + species[14] = +4.19966671e+00 * logT + 5.94217338e-03 * T - + 1.47702417e-06 * T2 + 2.39948729e-10 * T3 - + 1.68727265e-14 * T4 + 5.08809833e+00; + // species 15: NH + species[15] = +2.95100955e+00 * logT + 9.09994439e-04 * T - + 4.17791220e-08 * T2 - 1.72437342e-11 * T3 + + 2.84953590e-15 * T4 + 4.83056694e+00; + // species 16: N + species[16] = +2.41604245e+00 * logT + 1.74663766e-04 * T - + 5.94322810e-08 * T2 + 1.00616685e-11 * T3 - + 5.08150398e-16 * T4 + 4.64905706e+00; + // species 17: HNO + species[17] = +2.58819802e+00 * logT + 4.87708822e-03 * T - + 1.14621658e-06 * T2 + 1.94071343e-10 * T3 - + 1.48702936e-14 * T4 + 1.04315796e+01; + // species 18: NO + species[18] = +2.79462839e+00 * logT + 2.12260586e-03 * T - + 5.59684855e-07 * T2 + 9.31736727e-11 * T3 - + 6.71563407e-15 * T4 + 8.88322674e+00; + // species 19: H2NO + species[19] = +3.36485636e+00 * logT + 6.13307432e-03 * T - + 1.24431943e-06 * T2 + 1.61272822e-10 * T3 - + 9.09989840e-15 * T4 + 6.75312730e+00; + // species 20: NNH + species[20] = +3.42744423e+00 * logT + 3.23295234e-03 * T - + 5.86481495e-07 * T2 + 6.35027853e-11 * T3 - + 2.86228765e-15 * T4 + 6.39209233e+00; + // species 21: N2O + species[21] = +3.61316907e+00 * logT + 5.15970465e-03 * T - + 1.48613812e-06 * T2 + 2.66835099e-10 * T3 - + 2.06582988e-14 * T4 + 4.26880857e+00; + // species 22: N2H2 + species[22] = +1.53340891e+00 * logT + 9.32034303e-03 * T - + 2.23086564e-06 * T2 + 3.45925113e-10 * T3 - + 2.36340313e-14 * T4 + 1.48958722e+01; + // species 23: N2H3 + species[23] = +3.20302281e+00 * logT + 7.99162955e-03 * T - + 1.55446477e-06 * T2 + 1.97144339e-10 * T3 - + 1.08637427e-14 * T4 + 8.45902214e+00; + // species 24: N2H4 + species[24] = +3.21893892e+00 * logT + 1.23204128e-02 * T - + 2.72186075e-06 * T2 + 4.07411167e-10 * T3 - + 2.76841300e-14 * T4 + 6.57037382e+00; + // species 25: CO2 + species[25] = +4.63651110e+00 * logT + 2.74145690e-03 * T - + 4.97948795e-07 * T2 + 5.34622200e-11 * T3 - + 2.29049642e-15 * T4 - 1.93489550e+00; + // species 26: CO + species[26] = +3.04848590e+00 * logT + 1.35172810e-03 * T - + 2.42897025e-07 * T2 + 2.62845480e-11 * T3 - + 1.17451865e-15 * T4 + 6.01709770e+00; + // species 27: CH4 + species[27] = +1.65326226e+00 * logT + 1.00263099e-02 * T - + 1.65830619e-06 * T2 + 1.78827713e-10 * T3 - + 7.86741895e-15 * T4 + 9.90506283e+00; + // species 28: CH3 + species[28] = +2.97812060e+00 * logT + 5.79785200e-03 * T - + 9.87790000e-07 * T2 + 1.02432633e-10 * T3 - + 4.47935400e-15 * T4 + 4.72247990e+00; + // species 29: CH3O2 + species[29] = +3.06355808e+00 * logT + 1.41402571e-02 * T - + 3.54859813e-06 * T2 + 5.73749107e-10 * T3 - + 4.09432972e-14 * T4 + 1.06316786e+01; + // species 30: CH3O2H + species[30] = +4.20735213e+00 * logT + 1.55094660e-02 * T - + 3.83464789e-06 * T2 + 6.11440540e-10 * T3 - + 4.31230295e-14 * T4 + 4.24021387e+00; + // species 31: CH2 + species[31] = +3.14631886e+00 * logT + 3.03671259e-03 * T - + 4.98237220e-07 * T2 + 5.01611933e-11 * T3 - + 2.14333879e-15 * T4 + 4.72341711e+00; + // species 32: HCO + species[32] = +3.92001542e+00 * logT + 2.52279324e-03 * T - + 3.35502082e-07 * T2 + 3.52053160e-11 * T3 - + 1.85949565e-15 * T4 + 3.58077056e+00; + // species 33: CH2O + species[33] = +3.16952665e+00 * logT + 6.19320560e-03 * T - + 1.12528183e-06 * T2 + 1.21991887e-10 * T3 - + 5.50373645e-15 * T4 + 6.04207898e+00; + // species 34: C2H4 + species[34] = +1.60864693e+00 * logT + 1.50609034e-02 * T - + 3.51707752e-06 * T2 + 5.34911513e-10 * T3 - + 3.62588017e-14 * T4 + 1.26522651e+01; + // species 35: CH3O + species[35] = +4.75779238e+00 * logT + 7.44142474e-03 * T - + 1.34852588e-06 * T2 + 1.46030168e-10 * T3 - + 6.58842745e-15 * T4 - 1.96680028e+00; + // species 37: CH3OH + species[37] = +3.52726795e+00 * logT + 1.03178783e-02 * T - + 1.81446472e-06 * T2 + 1.92482672e-10 * T3 - + 8.55456580e-15 * T4 + 5.16758693e+00; + // species 39: C2H6 + species[39] = +4.04666411e+00 * logT + 1.53538802e-02 * T - + 2.73519742e-06 * T2 + 2.92608848e-10 * T3 - + 1.30791883e-14 * T4 - 9.68698313e-01; + // species 40: C2H3 + species[40] = +2.94703852e+00 * logT + 1.03773732e-02 * T - + 2.39066698e-06 * T2 + 3.58985360e-10 * T3 - + 2.40533733e-14 * T4 + 8.16989635e+00; + // species 41: CH2CHO + species[41] = +3.63026330e+00 * logT + 1.41239404e-02 * T - + 3.58239073e-06 * T2 + 5.87543347e-10 * T3 - + 4.25979990e-14 * T4 + 6.20577997e+00; + // species 43: C2H2 + species[43] = +4.65878489e+00 * logT + 4.88396667e-03 * T - + 8.04144440e-07 * T2 + 8.23248480e-11 * T3 - + 3.46514898e-15 * T4 - 3.99838194e+00; + // species 44: CH2OH + species[44] = +5.09314370e+00 * logT + 5.94761260e-03 * T - + 1.03248730e-06 * T2 + 1.07669391e-10 * T3 - + 4.70314755e-15 * T4 - 1.84691493e+00; + // species 45: C2H5O2 + species[45] = +4.70243558e+00 * logT + 2.19598579e-02 * T - + 5.51668670e-06 * T2 + 8.92970137e-10 * T3 - + 6.37972852e-14 * T4 + 3.53031116e+00; + // species 46: C2H5O2H + species[46] = +5.36989360e+00 * logT + 2.37894875e-02 * T - + 5.91599435e-06 * T2 + 9.49553197e-10 * T3 - + 6.73822747e-14 * T4 + 1.97147446e-01; + // species 48: CH3CHO + species[48] = +5.40411080e+00 * logT + 1.17230590e-02 * T - + 2.11315685e-06 * T2 + 2.27908170e-10 * T3 - + 1.02462158e-14 * T4 - 3.48079170e+00; + // species 49: HCCO + species[49] = +5.91479333e+00 * logT + 3.71408730e-03 * T - + 6.50685050e-07 * T2 + 6.88244483e-11 * T3 - + 3.03691897e-15 * T4 - 5.50567269e+00; + // species 50: C3H8 + species[50] = +1.40021346e+00 * logT + 3.18420793e-02 * T - + 7.83973200e-06 * T2 + 1.24679560e-09 * T3 - + 8.77426760e-14 * T4 + 1.53772904e+01; + // species 51: NC3H7 + species[51] = +2.48159455e+00 * logT + 2.69835428e-02 * T - + 6.57998440e-06 * T2 + 1.03821630e-09 * T3 - + 7.25922445e-14 * T4 + 1.22920896e+01; + // species 52: H2CN + species[52] = +2.29739405e+00 * logT + 8.82572819e-03 * T - + 2.20016936e-06 * T2 + 3.54214387e-10 * T3 - + 2.50966998e-14 * T4 + 1.13544949e+01; + // species 54: NC3H7O2 + species[54] = +4.91998559e+00 * logT + 3.15132726e-02 * T - + 7.94108625e-06 * T2 + 1.28851492e-09 * T3 - + 9.22357785e-14 * T4 + 4.98449512e+00; + // species 55: IC3H7 + species[55] = +1.28792104e+00 * logT + 2.88132087e-02 * T - + 7.13142460e-06 * T2 + 1.13887794e-09 * T3 - + 8.04103217e-14 * T4 + 1.90276980e+01; + // species 56: C3H6 + species[56] = +1.92108263e+00 * logT + 2.43339459e-02 * T - + 5.83854135e-06 * T2 + 9.09815033e-10 * T3 - + 6.30044557e-14 * T4 + 1.38966351e+01; + // species 57: C3H6OOH1-3 + species[57] = +7.23126530e+00 * logT + 2.77429810e-02 * T - + 6.87979285e-06 * T2 + 1.10256177e-09 * T3 - + 7.81786700e-14 * T4 - 5.41152147e+00; + // species 58: C3H6OOH1-3O2 + species[58] = +1.26078890e+01 * logT + 2.93092235e-02 * T - + 7.54203750e-06 * T2 + 1.24372899e-09 * T3 - + 9.01972342e-14 * T4 - 3.08301000e+01; + // species 59: OCHCH2CH2O + species[59] = +1.08162478e+01 * logT + 1.42673665e-02 * T - + 2.53666883e-06 * T2 + 2.70629385e-10 * T3 - + 1.20678473e-14 * T4 - 2.65683503e+01; + // species 60: C3KET13 + species[60] = +8.58106638e+00 * logT + 2.73143185e-02 * T - + 6.97605255e-06 * T2 + 1.14318385e-09 * T3 - + 8.24678607e-14 * T4 - 1.11674324e+01; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = +6.21024884e-01 * logT + 2.52931993e-02 * T - + 8.01580945e-06 * T2 + 1.63745637e-09 * T3 - + 1.44991378e-13 * T4 + 2.29476030e+01; + } else { + // species 53: CH3NO2 + species[53] = +8.37940446e+00 * logT + 8.75823228e-03 * T - + 1.53009841e-06 * T2 + 1.60664451e-10 * T3 - + 7.06192000e-15 * T4 - 1.92964833e+01; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = +4.99492822e+00 * logT + 7.27504908e-03 * T - + 1.08372337e-06 * T2 - 3.08545680e-11 * T3 + + 2.81617375e-14 * T4 - 1.51259007e+00; + } else { + // species 42: CH2CO + species[42] = +6.36467030e+00 * logT + 5.45786699e-03 * T - + 9.21342880e-07 * T2 + 9.44705953e-11 * T3 - + 4.08246540e-15 * T4 - 9.42955479e+00; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +2.88976454e+00 * logT + 2.09465776e-02 * T - + 8.75953860e-06 * T2 + 2.42606596e-09 * T3 - + 2.97280860e-13 * T4 + 1.23802076e+01; + } else { + // species 36: CH2O2H + species[36] = +9.24697852e+00 * logT + 4.60845541e-03 * T - + 7.67507360e-07 * T2 + 7.81449433e-11 * T3 - + 3.36432765e-15 * T4 - 2.11503248e+01; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = +2.90353584e+00 * logT + 1.77256708e-02 * T - + 1.34812379e-06 * T2 - 1.15276844e-09 * T3 + + 3.13061960e-13 * T4 + 1.13545591e+01; + } else { + // species 47: C2H5O + species[47] = +8.19120635e+00 * logT + 1.10391986e-02 * T - + 1.87635268e-06 * T2 + 1.93425261e-10 * T3 - + 8.39337865e-15 * T4 - 1.90131344e+01; + } +} + +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + + // species with no change across T + // species 0: HE + species[0] = 0.0; + // species 2: H + species[2] = 0.0; + // species 8: AR + species[8] = 0.0; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + species[38] = -1.05054480e-02 + 1.21462967e-04 * T - 2.01711887e-07 * T2 + + 9.99537148e-11 * T3; + } else { + // species 38: C2H5 + species[38] = +2.43511913e-02 - 2.79226304e-05 * T + 1.16961089e-08 * T2 - + 1.66914048e-12 * T3; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 3: O + species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 4: OH + species[4] = -2.40106655e-03 + 9.23328066e-06 * T - 1.16374892e-08 * T2 + + 5.45278008e-12 * T3; + // species 5: H2O + species[5] = -2.03640170e-03 + 1.30406832e-05 * T - 1.64637807e-08 * T2 + + 7.08787200e-12 * T3; + // species 6: O2 + species[6] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 7: N2 + species[7] = -1.23660988e-04 - 1.00599887e-06 * T + 7.30591836e-09 * T2 - + 5.63524940e-12 * T3; + // species 9: H2O2 + species[9] = -8.47390622e-04 + 3.52808646e-05 * T - 6.80288832e-08 * T2 + + 3.63580063e-11 * T3; + // species 10: HO2 + species[10] = -4.74912097e-03 + 4.23165810e-05 * T - 7.28291742e-08 * T2 + + 3.71690090e-11 * T3; + // species 11: NH3 + species[11] = +1.01147600e-02 - 2.93053000e-05 * T + 4.34170500e-08 * T2 - + 2.13140360e-11 * T3; + // species 12: NH2 + species[12] = -5.13888088e-04 + 5.36872312e-06 * T - 2.75649780e-09 * T2 - + 3.92900461e-13 * T3; + // species 13: NO2 + species[13] = +2.62448348e-03 + 1.01958061e-05 * T - 2.28636148e-08 * T2 + + 1.11984054e-11 * T3; + // species 14: HONO + species[14] = +6.81116875e-03 - 2.61886240e-06 * T - 7.02591612e-09 * T2 + + 4.75726140e-12 * T3; + // species 15: NH + species[15] = +5.57847818e-04 - 4.00578720e-06 * T + 8.57858766e-09 * T2 - + 4.49737136e-12 * T3; + // species 16: N + species[16] = +5.02149594e-07 + 3.86182422e-09 * T - 1.48389789e-11 * T2 + + 1.09635802e-14 * T3; + // species 17: HNO + species[17] = -5.42507623e-03 + 3.40479272e-05 * T - 4.46124516e-08 * T2 + + 1.77905399e-11 * T3; + // species 18: NO + species[18] = -4.08890008e-03 + 1.87614345e-05 * T - 2.25272670e-08 * T2 + + 8.46971192e-12 * T3; + // species 19: H2NO + species[19] = +2.21175605e-03 + 1.17244040e-05 * T - 2.01879533e-08 * T2 + + 8.71344684e-12 * T3; + // species 20: NNH + species[20] = -3.45098298e-03 + 2.75577398e-05 * T - 3.99791232e-08 * T2 + + 1.76409359e-11 * T3; + // species 21: N2O + species[21] = +9.16224976e-03 - 1.64969571e-05 * T + 1.14986897e-08 * T2 - + 2.87784714e-12 * T3; + // species 22: N2H2 + species[22] = -4.34024418e-03 + 4.26500632e-05 * T - 5.90519640e-08 * T2 + + 2.38742069e-11 * T3; + // species 23: N2H3 + species[23] = +5.52764141e-03 + 1.36972004e-06 * T - 6.00889479e-09 * T2 + + 2.48578297e-12 * T3; + // species 24: N2H4 + species[24] = +2.13488271e-02 - 3.77411772e-05 * T + 3.02889261e-08 * T2 - + 9.23985168e-12 * T3; + // species 25: CO2 + species[25] = +8.98412990e-03 - 1.42441264e-05 * T + 7.37190240e-09 * T2 - + 5.71541920e-13 * T3; + // species 26: CO + species[26] = -6.10353690e-04 + 2.03362860e-06 * T + 2.72101758e-09 * T2 - + 3.61769796e-12 * T3; + // species 27: CH4 + species[27] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + + 6.66413764e-11 * T3; + // species 28: CH3 + species[28] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; + // species 29: CH3O2 + species[29] = -8.77390670e-03 + 1.07199920e-04 * T - 1.86711167e-07 * T2 + + 9.41881996e-11 * T3; + // species 30: CH3O2H + species[30] = +3.10653649e-04 + 8.51435922e-05 * T - 1.69430324e-07 * T2 + + 9.05805356e-11 * T3; + // species 31: CH2 + species[31] = +1.27391260e-03 + 4.34694502e-06 * T - 1.04657550e-08 * T2 + + 6.60835464e-12 * T3; + // species 32: HCO + species[32] = -3.32075257e-03 + 2.80060528e-05 * T - 4.02719985e-08 * T2 + + 1.74966483e-11 * T3; + // species 33: CH2O + species[33] = -9.90833322e-03 + 7.46439980e-05 * T - 1.13785571e-07 * T2 + + 5.27090564e-11 * T3; + // species 34: C2H4 + species[34] = -9.92694869e-03 + 1.22678026e-04 * T - 2.17929369e-07 * T2 + + 1.12314183e-10 * T3; + // species 35: CH3O + species[35] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; + // species 37: CH3OH + species[37] = -1.62983419e-02 + 1.38387631e-04 * T - 2.27511878e-07 * T2 + + 1.12171020e-10 * T3; + // species 39: C2H6 + species[39] = -5.50154901e-03 + 1.19887692e-04 * T - 2.12539941e-07 * T2 + + 1.07474334e-10 * T3; + // species 40: C2H3 + species[40] = +2.28305573e-03 + 4.75842820e-05 * T - 1.01284454e-07 * T2 + + 5.62599168e-11 * T3; + // species 41: CH2CHO + species[41] = +2.24920216e-02 - 3.29625872e-05 * T + 1.75985172e-08 * T2 - + 2.72620459e-12 * T3; + // species 43: C2H2 + species[43] = +2.33615762e-02 - 7.10344468e-05 * T + 8.40458874e-08 * T2 - + 3.40030066e-11 * T3; + // species 44: CH2OH + species[44] = -1.35070310e-03 + 5.56969960e-05 * T - 1.09460718e-07 * T2 + + 5.91629800e-11 * T3; + // species 45: C2H5O2 + species[45] = -6.93942023e-04 + 1.27067288e-04 * T - 2.51352312e-07 * T2 + + 1.34347198e-10 * T3; + // species 46: C2H5O2H + species[46] = +7.53007673e-03 + 9.65966680e-05 * T - 2.08878079e-07 * T2 + + 1.14548767e-10 * T3; + // species 48: CH3CHO + species[48] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; + // species 49: HCCO + species[49] = +2.21205418e-02 - 7.17738650e-05 * T + 9.16207623e-08 * T2 - + 4.05124276e-11 * T3; + // species 50: C3H8 + species[50] = +1.49882943e-03 + 1.36345337e-04 * T - 2.62055620e-07 * T2 + + 1.36908702e-10 * T3; + // species 51: NC3H7 + species[51] = +3.51564655e-03 + 1.15064520e-04 * T - 2.30795843e-07 * T2 + + 1.23369355e-10 * T3; + // species 52: H2CN + species[52] = +4.92290479e-03 + 7.93774312e-06 * T - 1.85804415e-08 * T2 + + 8.53122660e-12 * T3; + // species 54: NC3H7O2 + species[54] = +8.03725792e-03 + 1.24673867e-04 * T - 2.60821337e-07 * T2 + + 1.40574070e-10 * T3; + // species 55: IC3H7 + species[55] = -1.20461040e-02 + 1.80829820e-04 * T - 3.17584350e-07 * T2 + + 1.60626284e-10 * T3; + // species 56: C3H6 + species[56] = -1.07031844e-03 + 1.18794460e-04 * T - 2.24133577e-07 * T2 + + 1.16518248e-10 * T3; + // species 57: C3H6OOH1-3 + species[57] = +1.50499925e-02 + 9.08290426e-05 * T - 2.17684696e-07 * T2 + + 1.23223573e-10 * T3; + // species 58: C3H6OOH1-3O2 + species[58] = +3.28928441e-02 + 2.60991818e-05 * T - 1.30914439e-07 * T2 + + 8.26053280e-11 * T3; + // species 59: OCHCH2CH2O + species[59] = +5.19868081e-02 - 1.35379098e-04 * T + 1.74386357e-07 * T2 - + 8.46052544e-11 * T3; + // species 60: C3KET13 + species[60] = +2.30624183e-02 + 1.38168134e-05 * T - 6.70073106e-08 * T2 + + 3.92387854e-11 * T3; + } else { + // species 1: H2 + species[1] = +8.26608026e-04 - 2.92804728e-07 * T + 4.62301242e-11 * T2 - + 2.75521920e-15 * T3; + // species 3: O + species[3] = -2.73162486e-05 - 8.38059040e-09 * T + 1.48644553e-11 * T2 - + 1.91821478e-15 * T3; + // species 4: OH + species[4] = +1.10741289e-03 - 5.88000418e-07 * T + 1.26209619e-10 * T2 - + 9.69159560e-15 * T3; + // species 5: H2O + species[5] = +2.97318160e-03 - 1.54753778e-06 * T + 2.83300542e-10 * T2 - + 1.70759964e-14 * T3; + // species 6: O2 + species[6] = +6.56365811e-04 - 2.82299254e-07 * T + 6.17393805e-11 * T2 - + 5.19653744e-15 * T3; + // species 7: N2 + species[7] = +1.39690040e-03 - 9.85263206e-07 * T + 2.35803059e-10 * T2 - + 1.84302082e-14 * T3; + // species 9: H2O2 + species[9] = +4.05326003e-03 - 2.59689460e-06 * T + 5.94634200e-10 * T2 - + 4.55875168e-14 * T3; + // species 10: HO2 + species[10] = +1.88117627e-03 - 6.92554572e-07 * T + 5.83972647e-11 * T2 + + 7.05027620e-16 * T3; + // species 11: NH3 + species[11] = +6.05916600e-03 - 4.00995400e-06 * T + 9.40800900e-10 * T2 - + 7.75326800e-14 * T3; + // species 12: NH2 + species[12] = +3.44379888e-03 - 2.17212730e-06 * T + 4.52142114e-10 * T2 - + 1.83769312e-14 * T3; + // species 13: NO2 + species[13] = +4.71632310e-03 - 5.49183496e-06 * T + 2.23614850e-09 * T2 - + 3.05556443e-13 * T3; + // species 14: HONO + species[14] = +5.94217338e-03 - 5.90809668e-06 * T + 2.15953856e-09 * T2 - + 2.69963624e-13 * T3; + // species 15: NH + species[15] = +9.09994439e-04 - 1.67116488e-07 * T - 1.55193608e-10 * T2 + + 4.55925744e-14 * T3; + // species 16: N + species[16] = +1.74663766e-04 - 2.37729124e-07 * T + 9.05550162e-11 * T2 - + 8.13040636e-15 * T3; + // species 17: HNO + species[17] = +4.87708822e-03 - 4.58486630e-06 * T + 1.74664208e-09 * T2 - + 2.37924697e-13 * T3; + // species 18: NO + species[18] = +2.12260586e-03 - 2.23873942e-06 * T + 8.38563054e-10 * T2 - + 1.07450145e-13 * T3; + // species 19: H2NO + species[19] = +6.13307432e-03 - 4.97727772e-06 * T + 1.45145540e-09 * T2 - + 1.45598374e-13 * T3; + // species 20: NNH + species[20] = +3.23295234e-03 - 2.34592598e-06 * T + 5.71525068e-10 * T2 - + 4.57966024e-14 * T3; + // species 21: N2O + species[21] = +5.15970465e-03 - 5.94455250e-06 * T + 2.40151589e-09 * T2 - + 3.30532781e-13 * T3; + // species 22: N2H2 + species[22] = +9.32034303e-03 - 8.92346254e-06 * T + 3.11332602e-09 * T2 - + 3.78144501e-13 * T3; + // species 23: N2H3 + species[23] = +7.99162955e-03 - 6.21785910e-06 * T + 1.77429905e-09 * T2 - + 1.73819884e-13 * T3; + // species 24: N2H4 + species[24] = +1.23204128e-02 - 1.08874430e-05 * T + 3.66670050e-09 * T2 - + 4.42946080e-13 * T3; + // species 25: CO2 + species[25] = +2.74145690e-03 - 1.99179518e-06 * T + 4.81159980e-10 * T2 - + 3.66479428e-14 * T3; + // species 26: CO + species[26] = +1.35172810e-03 - 9.71588100e-07 * T + 2.36560932e-10 * T2 - + 1.87922984e-14 * T3; + // species 27: CH4 + species[27] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - + 1.25878703e-13 * T3; + // species 28: CH3 + species[28] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; + // species 29: CH3O2 + species[29] = +1.41402571e-02 - 1.41943925e-05 * T + 5.16374196e-09 * T2 - + 6.55092756e-13 * T3; + // species 30: CH3O2H + species[30] = +1.55094660e-02 - 1.53385916e-05 * T + 5.50296486e-09 * T2 - + 6.89968472e-13 * T3; + // species 31: CH2 + species[31] = +3.03671259e-03 - 1.99294888e-06 * T + 4.51450740e-10 * T2 - + 3.42934206e-14 * T3; + // species 32: HCO + species[32] = +2.52279324e-03 - 1.34200833e-06 * T + 3.16847844e-10 * T2 - + 2.97519304e-14 * T3; + // species 33: CH2O + species[33] = +6.19320560e-03 - 4.50112732e-06 * T + 1.09792698e-09 * T2 - + 8.80597832e-14 * T3; + // species 34: C2H4 + species[34] = +1.50609034e-02 - 1.40683101e-05 * T + 4.81420362e-09 * T2 - + 5.80140828e-13 * T3; + // species 35: CH3O + species[35] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; + // species 37: CH3OH + species[37] = +1.03178783e-02 - 7.25785888e-06 * T + 1.73234405e-09 * T2 - + 1.36873053e-13 * T3; + // species 39: C2H6 + species[39] = +1.53538802e-02 - 1.09407897e-05 * T + 2.63347963e-09 * T2 - + 2.09267012e-13 * T3; + // species 40: C2H3 + species[40] = +1.03773732e-02 - 9.56266792e-06 * T + 3.23086824e-09 * T2 - + 3.84853974e-13 * T3; + // species 41: CH2CHO + species[41] = +1.41239404e-02 - 1.43295629e-05 * T + 5.28789012e-09 * T2 - + 6.81567984e-13 * T3; + // species 43: C2H2 + species[43] = +4.88396667e-03 - 3.21657776e-06 * T + 7.40923632e-10 * T2 - + 5.54423836e-14 * T3; + // species 44: CH2OH + species[44] = +5.94761260e-03 - 4.12994920e-06 * T + 9.69024519e-10 * T2 - + 7.52503608e-14 * T3; + // species 45: C2H5O2 + species[45] = +2.19598579e-02 - 2.20667468e-05 * T + 8.03673123e-09 * T2 - + 1.02075656e-12 * T3; + // species 46: C2H5O2H + species[46] = +2.37894875e-02 - 2.36639774e-05 * T + 8.54597877e-09 * T2 - + 1.07811640e-12 * T3; + // species 48: CH3CHO + species[48] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; + // species 49: HCCO + species[49] = +3.71408730e-03 - 2.60274020e-06 * T + 6.19420035e-10 * T2 - + 4.85907036e-14 * T3; + // species 50: C3H8 + species[50] = +3.18420793e-02 - 3.13589280e-05 * T + 1.12211604e-08 * T2 - + 1.40388282e-12 * T3; + // species 51: NC3H7 + species[51] = +2.69835428e-02 - 2.63199376e-05 * T + 9.34394673e-09 * T2 - + 1.16147591e-12 * T3; + // species 52: H2CN + species[52] = +8.82572819e-03 - 8.80067746e-06 * T + 3.18792948e-09 * T2 - + 4.01547196e-13 * T3; + // species 54: NC3H7O2 + species[54] = +3.15132726e-02 - 3.17643450e-05 * T + 1.15966343e-08 * T2 - + 1.47577246e-12 * T3; + // species 55: IC3H7 + species[55] = +2.88132087e-02 - 2.85256984e-05 * T + 1.02499015e-08 * T2 - + 1.28656515e-12 * T3; + // species 56: C3H6 + species[56] = +2.43339459e-02 - 2.33541654e-05 * T + 8.18833530e-09 * T2 - + 1.00807129e-12 * T3; + // species 57: C3H6OOH1-3 + species[57] = +2.77429810e-02 - 2.75191714e-05 * T + 9.92305596e-09 * T2 - + 1.25085872e-12 * T3; + // species 58: C3H6OOH1-3O2 + species[58] = +2.93092235e-02 - 3.01681500e-05 * T + 1.11935609e-08 * T2 - + 1.44315575e-12 * T3; + // species 59: OCHCH2CH2O + species[59] = +1.42673665e-02 - 1.01466753e-05 * T + 2.43566446e-09 * T2 - + 1.93085557e-13 * T3; + // species 60: C3KET13 + species[60] = +2.73143185e-02 - 2.79042102e-05 * T + 1.02886547e-08 * T2 - + 1.31948577e-12 * T3; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + species[53] = +2.52931993e-02 - 3.20632378e-05 * T + 1.47371074e-08 * T2 - + 2.31986204e-12 * T3; + } else { + // species 53: CH3NO2 + species[53] = +8.75823228e-03 - 6.12039364e-06 * T + 1.44598006e-09 * T2 - + 1.12990720e-13 * T3; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + species[42] = +7.27504908e-03 - 4.33489348e-06 * T - 2.77691112e-10 * T2 + + 4.50587800e-13 * T3; + } else { + // species 42: CH2CO + species[42] = +5.45786699e-03 - 3.68537152e-06 * T + 8.50235358e-10 * T2 - + 6.53194464e-14 * T3; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + species[36] = +2.09465776e-02 - 3.50381544e-05 * T + 2.18345936e-08 * T2 - + 4.75649376e-12 * T3; + } else { + // species 36: CH2O2H + species[36] = +4.60845541e-03 - 3.07002944e-06 * T + 7.03304490e-10 * T2 - + 5.38292424e-14 * T3; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + species[47] = +1.77256708e-02 - 5.39249514e-06 * T - 1.03749160e-08 * T2 + + 5.00899136e-12 * T3; + } else { + // species 47: C2H5O + species[47] = +1.10391986e-02 - 7.50541072e-06 * T + 1.74082735e-09 * T2 - + 1.34294058e-13 * T3; + } +} + +// Returns the mean specific heat at CP (Eq. 33) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) +{ + amrex::Real result = 0; + amrex::Real cpor[61]; // temporary storage + cp_R(cpor, T); + + // perform dot product + for (int id = 0; id < 61; ++id) { + result += x[id] * cpor[id]; + } + + cpbl = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CP (Eq. 34) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +{ + amrex::Real result = 0.0; + + // compute Cp/R at the given temperature + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with no change across T + // species 0: HE + result += y[0] * (+2.50000000e+00) * 0.2498374807187924; + // species 2: H + result += y[2] * (+2.50000000e+00) * 0.9920634920634921; + // species 8: AR + result += y[8] * (+2.50000000e+00) * 0.0250312891113892; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + result += y[38] * + (+4.99501831e+00 - 1.05054480e-02 * T + 6.07314834e-05 * T2 - + 6.72372957e-08 * T3 + 2.49884287e-11 * T4) * + 0.0344091941366733; + } else { + // species 38: C2H5 + result += y[38] * + (-1.10489358e+00 + 2.43511913e-02 * T - 1.39613152e-05 * T2 + + 3.89870297e-09 * T3 - 4.17285120e-13 * T4) * + 0.0344091941366733; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += y[1] * + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; + // species 3: O + result += y[3] * + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; + // species 4: OH + result += y[4] * + (+3.99198424e+00 - 2.40106655e-03 * T + 4.61664033e-06 * T2 - + 3.87916306e-09 * T3 + 1.36319502e-12 * T4) * + 0.0587993179279120; + // species 5: H2O + result += y[5] * + (+4.19863520e+00 - 2.03640170e-03 * T + 6.52034160e-06 * T2 - + 5.48792690e-09 * T3 + 1.77196800e-12 * T4) * + 0.0555092978073827; + // species 6: O2 + result += y[6] * + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; + // species 7: N2 + result += y[7] * + (+3.53100528e+00 - 1.23660988e-04 * T - 5.02999433e-07 * T2 + + 2.43530612e-09 * T3 - 1.40881235e-12 * T4) * + 0.0356964374955379; + // species 9: H2O2 + result += y[9] * + (+4.31515149e+00 - 8.47390622e-04 * T + 1.76404323e-05 * T2 - + 2.26762944e-08 * T3 + 9.08950158e-12 * T4) * + 0.0293996589639560; + // species 10: HO2 + result += y[10] * + (+4.30179807e+00 - 4.74912097e-03 * T + 2.11582905e-05 * T2 - + 2.42763914e-08 * T3 + 9.29225225e-12 * T4) * + 0.0302975216627280; + // species 11: NH3 + result += y[11] * + (+2.20435200e+00 + 1.01147600e-02 * T - 1.46526500e-05 * T2 + + 1.44723500e-08 * T3 - 5.32850900e-12 * T4) * + 0.0587164582232400; + // species 12: NH2 + result += y[12] * + (+3.97883538e+00 - 5.13888088e-04 * T + 2.68436156e-06 * T2 - + 9.18832600e-10 * T3 - 9.82251152e-14 * T4) * + 0.0624102852150034; + // species 13: NO2 + result += y[13] * + (+3.39100918e+00 + 2.62448348e-03 * T + 5.09790306e-06 * T2 - + 7.62120493e-09 * T3 + 2.79960135e-12 * T4) * + 0.0217367677426367; + // species 14: HONO + result += y[14] * + (+3.49106617e+00 + 6.81116875e-03 * T - 1.30943120e-06 * T2 - + 2.34197204e-09 * T3 + 1.18931535e-12 * T4) * + 0.0212707123561568; + // species 15: NH + result += y[15] * + (+3.44697209e+00 + 5.57847818e-04 * T - 2.00289360e-06 * T2 + + 2.85952922e-09 * T3 - 1.12434284e-12 * T4) * + 0.0666000666000666; + // species 16: N + result += y[16] * + (+2.49976643e+00 + 5.02149594e-07 * T + 1.93091211e-09 * T2 - + 4.94632629e-12 * T3 + 2.74089506e-15 * T4) * + 0.0713928749910759; + // species 17: HNO + result += y[17] * + (+4.51988078e+00 - 5.42507623e-03 * T + 1.70239636e-05 * T2 - + 1.48708172e-08 * T3 + 4.44763498e-12 * T4) * + 0.0322435029341588; + // species 18: NO + result += y[18] * + (+4.15036687e+00 - 4.08890008e-03 * T + 9.38071726e-06 * T2 - + 7.50908901e-09 * T3 + 2.11742798e-12 * T4) * + 0.0333266679997334; + // species 19: H2NO + result += y[19] * + (+3.93370869e+00 + 2.21175605e-03 * T + 5.86220201e-06 * T2 - + 6.72931776e-09 * T3 + 2.17836171e-12 * T4) * + 0.0312285303853601; + // species 20: NNH + result += y[20] * + (+4.25474632e+00 - 3.45098298e-03 * T + 1.37788699e-05 * T2 - + 1.33263744e-08 * T3 + 4.41023397e-12 * T4) * + 0.0344566191165323; + // species 21: N2O + result += y[21] * + (+2.49126356e+00 + 9.16224976e-03 * T - 8.24847853e-06 * T2 + + 3.83289657e-09 * T3 - 7.19461784e-13 * T4) * + 0.0227205598345943; + // species 22: N2H2 + result += y[22] * + (+4.06590870e+00 - 4.34024418e-03 * T + 2.13250316e-05 * T2 - + 1.96839880e-08 * T3 + 5.96855172e-12 * T4) * + 0.0333000333000333; + // species 23: N2H3 + result += y[23] * + (+3.80271862e+00 + 5.52764141e-03 * T + 6.84860021e-07 * T2 - + 2.00296493e-09 * T3 + 6.21445742e-13 * T4) * + 0.0322185707842000; + // species 24: N2H4 + result += y[24] * + (+9.42542945e-01 + 2.13488271e-02 * T - 1.88705886e-05 * T2 + + 1.00963087e-08 * T3 - 2.30996292e-12 * T4) * + 0.0312051426075017; + // species 25: CO2 + result += y[25] * + (+2.35681300e+00 + 8.98412990e-03 * T - 7.12206320e-06 * T2 + + 2.45730080e-09 * T3 - 1.42885480e-13 * T4) * + 0.0227226249176305; + // species 26: CO + result += y[26] * + (+3.57953350e+00 - 6.10353690e-04 * T + 1.01681430e-06 * T2 + + 9.07005860e-10 * T3 - 9.04424490e-13 * T4) * + 0.0357015351660121; + // species 27: CH4 + result += y[27] * + (+5.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * + 0.0623324814560868; + // species 28: CH3 + result += y[28] * + (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * + 0.0665114732291320; + // species 29: CH3O2 + result += y[29] * + (+5.52804580e+00 - 8.77390670e-03 * T + 5.35999599e-05 * T2 - + 6.22370558e-08 * T3 + 2.35470499e-11 * T4) * + 0.0212616673399528; + // species 30: CH3O2H + result += y[30] * + (+4.65854273e+00 + 3.10653649e-04 * T + 4.25717961e-05 * T2 - + 5.64767746e-08 * T3 + 2.26451339e-11 * T4) * + 0.0208155533814866; + // species 31: CH2 + result += y[31] * + (+3.71757846e+00 + 1.27391260e-03 * T + 2.17347251e-06 * T2 - + 3.48858500e-09 * T3 + 1.65208866e-12 * T4) * + 0.0712910814857061; + // species 32: HCO + result += y[32] * + (+4.23754610e+00 - 3.32075257e-03 * T + 1.40030264e-05 * T2 - + 1.34239995e-08 * T3 + 4.37416208e-12 * T4) * + 0.0344613688055690; + // species 33: CH2O + result += y[33] * + (+4.79372312e+00 - 9.90833322e-03 * T + 3.73219990e-05 * T2 - + 3.79285237e-08 * T3 + 1.31772641e-11 * T4) * + 0.0333044694598015; + // species 34: C2H4 + result += y[34] * + (+4.24760731e+00 - 9.92694869e-03 * T + 6.13390131e-05 * T2 - + 7.26431229e-08 * T3 + 2.80785458e-11 * T4) * + 0.0356455407428531; + // species 35: CH3O + result += y[35] * + (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * + 0.0322227234645872; + // species 37: CH3OH + result += y[37] * + (+5.65851051e+00 - 1.62983419e-02 * T + 6.91938156e-05 * T2 - + 7.58372926e-08 * T3 + 2.80427550e-11 * T4) * + 0.0312090381374446; + // species 39: C2H6 + result += y[39] * + (+4.29142572e+00 - 5.50154901e-03 * T + 5.99438458e-05 * T2 - + 7.08466469e-08 * T3 + 2.68685836e-11 * T4) * + 0.0332557366145660; + // species 40: C2H3 + result += y[40] * + (+3.14512897e+00 + 2.28305573e-03 * T + 2.37921410e-05 * T2 - + 3.37614846e-08 * T3 + 1.40649792e-11 * T4) * + 0.0369740442209569; + // species 41: CH2CHO + result += y[41] * + (+9.86311004e-01 + 2.24920216e-02 * T - 1.64812936e-05 * T2 + + 5.86617239e-09 * T3 - 6.81551147e-13 * T4) * + 0.0232315019165989; + // species 43: C2H2 + result += y[43] * + (+8.08679682e-01 + 2.33615762e-02 * T - 3.55172234e-05 * T2 + + 2.80152958e-08 * T3 - 8.50075165e-12 * T4) * + 0.0384054074813734; + // species 44: CH2OH + result += y[44] * + (+4.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - + 3.64869060e-08 * T3 + 1.47907450e-11 * T4) * + 0.0322227234645872; + // species 45: C2H5O2 + result += y[45] * + (+5.41024375e+00 - 6.93942023e-04 * T + 6.35336439e-05 * T2 - + 8.37841039e-08 * T3 + 3.35867996e-11 * T4) * + 0.0163773337700622; + // species 46: C2H5O2H + result += y[46] * + (+5.06694698e+00 + 7.53007673e-03 * T + 4.82983340e-05 * T2 - + 6.96260265e-08 * T3 + 2.86371917e-11 * T4) * + 0.0161113617322936; + // species 48: CH3CHO + result += y[48] * + (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * + 0.0226999296302181; + // species 49: HCCO + result += y[49] * + (+1.87607969e+00 + 2.21205418e-02 * T - 3.58869325e-05 * T2 + + 3.05402541e-08 * T3 - 1.01281069e-11 * T4) * + 0.0243730044602598; + // species 50: C3H8 + result += y[50] * + (+4.40544497e+00 + 1.49882943e-03 * T + 6.81726683e-05 * T2 - + 8.73518733e-08 * T3 + 3.42271755e-11 * T4) * + 0.0226772796335352; + // species 51: NC3H7 + result += y[51] * + (+4.17115101e+00 + 3.51564655e-03 * T + 5.75322599e-05 * T2 - + 7.69319478e-08 * T3 + 3.08423388e-11 * T4) * + 0.0232077792476038; + // species 52: H2CN + result += y[52] * + (+2.85393737e+00 + 4.92290479e-03 * T + 3.96887156e-06 * T2 - + 6.19348049e-09 * T3 + 2.13280665e-12 * T4) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += y[54] * + (+5.47042383e+00 + 8.03725792e-03 * T + 6.23369337e-05 * T2 - + 8.69404455e-08 * T3 + 3.51435174e-11 * T4) * + 0.0133178845872122; + // species 55: IC3H7 + result += y[55] * + (+6.26934547e+00 - 1.20461040e-02 * T + 9.04149102e-05 * T2 - + 1.05861450e-07 * T3 + 4.01565711e-11 * T4) * + 0.0232077792476038; + // species 56: C3H6 + result += y[56] * + (+4.31009158e+00 - 1.07031844e-03 * T + 5.93972302e-05 * T2 - + 7.47111922e-08 * T3 + 2.91295619e-11 * T4) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += y[57] * + (+5.50078943e+00 + 1.50499925e-02 * T + 4.54145213e-05 * T2 - + 7.25615652e-08 * T3 + 3.08058933e-11 * T4) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += y[58] * + (+7.24781475e+00 + 3.28928441e-02 * T + 1.30495909e-05 * T2 - + 4.36381462e-08 * T3 + 2.06513320e-11 * T4) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += y[59] * + (-5.00838068e-01 + 5.19868081e-02 * T - 6.76895492e-05 * T2 + + 5.81287856e-08 * T3 - 2.11513136e-11 * T4) * + 0.0136853197574961; + // species 60: C3KET13 + result += y[60] * + (+7.59820874e+00 + 2.30624183e-02 * T + 6.90840670e-06 * T2 - + 2.23357702e-08 * T3 + 9.80969635e-12 * T4) * + 0.0111014898199338; + } else { + // species 1: H2 + result += y[1] * + (+2.93286575e+00 + 8.26608026e-04 * T - 1.46402364e-07 * T2 + + 1.54100414e-11 * T3 - 6.88804800e-16 * T4) * + 0.4960317460317460; + // species 3: O + result += y[3] * + (+2.54363697e+00 - 2.73162486e-05 * T - 4.19029520e-09 * T2 + + 4.95481845e-12 * T3 - 4.79553694e-16 * T4) * + 0.0625039064941559; + // species 4: OH + result += y[4] * + (+2.83853033e+00 + 1.10741289e-03 * T - 2.94000209e-07 * T2 + + 4.20698729e-11 * T3 - 2.42289890e-15 * T4) * + 0.0587993179279120; + // species 5: H2O + result += y[5] * + (+2.67703890e+00 + 2.97318160e-03 * T - 7.73768890e-07 * T2 + + 9.44335140e-11 * T3 - 4.26899910e-15 * T4) * + 0.0555092978073827; + // species 6: O2 + result += y[6] * + (+3.66096065e+00 + 6.56365811e-04 * T - 1.41149627e-07 * T2 + + 2.05797935e-11 * T3 - 1.29913436e-15 * T4) * + 0.0312519532470779; + // species 7: N2 + result += y[7] * + (+2.95257637e+00 + 1.39690040e-03 * T - 4.92631603e-07 * T2 + + 7.86010195e-11 * T3 - 4.60755204e-15 * T4) * + 0.0356964374955379; + // species 9: H2O2 + result += y[9] * + (+4.57977305e+00 + 4.05326003e-03 * T - 1.29844730e-06 * T2 + + 1.98211400e-10 * T3 - 1.13968792e-14 * T4) * + 0.0293996589639560; + // species 10: HO2 + result += y[10] * + (+4.17228741e+00 + 1.88117627e-03 * T - 3.46277286e-07 * T2 + + 1.94657549e-11 * T3 + 1.76256905e-16 * T4) * + 0.0302975216627280; + // species 11: NH3 + result += y[11] * + (+2.46190400e+00 + 6.05916600e-03 * T - 2.00497700e-06 * T2 + + 3.13600300e-10 * T3 - 1.93831700e-14 * T4) * + 0.0587164582232400; + // species 12: NH2 + result += y[12] * + (+2.62839610e+00 + 3.44379888e-03 * T - 1.08606365e-06 * T2 + + 1.50714038e-10 * T3 - 4.59423280e-15 * T4) * + 0.0624102852150034; + // species 13: NO2 + result += y[13] * + (+3.65239279e+00 + 4.71632310e-03 * T - 2.74591748e-06 * T2 + + 7.45382834e-10 * T3 - 7.63891108e-14 * T4) * + 0.0217367677426367; + // species 14: HONO + result += y[14] * + (+4.19966671e+00 + 5.94217338e-03 * T - 2.95404834e-06 * T2 + + 7.19846187e-10 * T3 - 6.74909061e-14 * T4) * + 0.0212707123561568; + // species 15: NH + result += y[15] * + (+2.95100955e+00 + 9.09994439e-04 * T - 8.35582439e-08 * T2 - + 5.17312027e-11 * T3 + 1.13981436e-14 * T4) * + 0.0666000666000666; + // species 16: N + result += y[16] * + (+2.41604245e+00 + 1.74663766e-04 * T - 1.18864562e-07 * T2 + + 3.01850054e-11 * T3 - 2.03260159e-15 * T4) * + 0.0713928749910759; + // species 17: HNO + result += y[17] * + (+2.58819802e+00 + 4.87708822e-03 * T - 2.29243315e-06 * T2 + + 5.82214028e-10 * T3 - 5.94811743e-14 * T4) * + 0.0322435029341588; + // species 18: NO + result += y[18] * + (+2.79462839e+00 + 2.12260586e-03 * T - 1.11936971e-06 * T2 + + 2.79521018e-10 * T3 - 2.68625363e-14 * T4) * + 0.0333266679997334; + // species 19: H2NO + result += y[19] * + (+3.36485636e+00 + 6.13307432e-03 * T - 2.48863886e-06 * T2 + + 4.83818467e-10 * T3 - 3.63995936e-14 * T4) * + 0.0312285303853601; + // species 20: NNH + result += y[20] * + (+3.42744423e+00 + 3.23295234e-03 * T - 1.17296299e-06 * T2 + + 1.90508356e-10 * T3 - 1.14491506e-14 * T4) * + 0.0344566191165323; + // species 21: N2O + result += y[21] * + (+3.61316907e+00 + 5.15970465e-03 * T - 2.97227625e-06 * T2 + + 8.00505298e-10 * T3 - 8.26331952e-14 * T4) * + 0.0227205598345943; + // species 22: N2H2 + result += y[22] * + (+1.53340891e+00 + 9.32034303e-03 * T - 4.46173127e-06 * T2 + + 1.03777534e-09 * T3 - 9.45361252e-14 * T4) * + 0.0333000333000333; + // species 23: N2H3 + result += y[23] * + (+3.20302281e+00 + 7.99162955e-03 * T - 3.10892955e-06 * T2 + + 5.91433018e-10 * T3 - 4.34549709e-14 * T4) * + 0.0322185707842000; + // species 24: N2H4 + result += y[24] * + (+3.21893892e+00 + 1.23204128e-02 * T - 5.44372150e-06 * T2 + + 1.22223350e-09 * T3 - 1.10736520e-13 * T4) * + 0.0312051426075017; + // species 25: CO2 + result += y[25] * + (+4.63651110e+00 + 2.74145690e-03 * T - 9.95897590e-07 * T2 + + 1.60386660e-10 * T3 - 9.16198570e-15 * T4) * + 0.0227226249176305; + // species 26: CO + result += y[26] * + (+3.04848590e+00 + 1.35172810e-03 * T - 4.85794050e-07 * T2 + + 7.88536440e-11 * T3 - 4.69807460e-15 * T4) * + 0.0357015351660121; + // species 27: CH4 + result += y[27] * + (+1.65326226e+00 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * + 0.0623324814560868; + // species 28: CH3 + result += y[28] * + (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * + 0.0665114732291320; + // species 29: CH3O2 + result += y[29] * + (+3.06355808e+00 + 1.41402571e-02 * T - 7.09719627e-06 * T2 + + 1.72124732e-09 * T3 - 1.63773189e-13 * T4) * + 0.0212616673399528; + // species 30: CH3O2H + result += y[30] * + (+4.20735213e+00 + 1.55094660e-02 * T - 7.66929578e-06 * T2 + + 1.83432162e-09 * T3 - 1.72492118e-13 * T4) * + 0.0208155533814866; + // species 31: CH2 + result += y[31] * + (+3.14631886e+00 + 3.03671259e-03 * T - 9.96474439e-07 * T2 + + 1.50483580e-10 * T3 - 8.57335515e-15 * T4) * + 0.0712910814857061; + // species 32: HCO + result += y[32] * + (+3.92001542e+00 + 2.52279324e-03 * T - 6.71004164e-07 * T2 + + 1.05615948e-10 * T3 - 7.43798261e-15 * T4) * + 0.0344613688055690; + // species 33: CH2O + result += y[33] * + (+3.16952665e+00 + 6.19320560e-03 * T - 2.25056366e-06 * T2 + + 3.65975660e-10 * T3 - 2.20149458e-14 * T4) * + 0.0333044694598015; + // species 34: C2H4 + result += y[34] * + (+1.60864693e+00 + 1.50609034e-02 * T - 7.03415503e-06 * T2 + + 1.60473454e-09 * T3 - 1.45035207e-13 * T4) * + 0.0356455407428531; + // species 35: CH3O + result += y[35] * + (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * + 0.0322227234645872; + // species 37: CH3OH + result += y[37] * + (+3.52726795e+00 + 1.03178783e-02 * T - 3.62892944e-06 * T2 + + 5.77448016e-10 * T3 - 3.42182632e-14 * T4) * + 0.0312090381374446; + // species 39: C2H6 + result += y[39] * + (+4.04666411e+00 + 1.53538802e-02 * T - 5.47039485e-06 * T2 + + 8.77826544e-10 * T3 - 5.23167531e-14 * T4) * + 0.0332557366145660; + // species 40: C2H3 + result += y[40] * + (+2.94703852e+00 + 1.03773732e-02 * T - 4.78133396e-06 * T2 + + 1.07695608e-09 * T3 - 9.62134934e-14 * T4) * + 0.0369740442209569; + // species 41: CH2CHO + result += y[41] * + (+3.63026330e+00 + 1.41239404e-02 * T - 7.16478146e-06 * T2 + + 1.76263004e-09 * T3 - 1.70391996e-13 * T4) * + 0.0232315019165989; + // species 43: C2H2 + result += y[43] * + (+4.65878489e+00 + 4.88396667e-03 * T - 1.60828888e-06 * T2 + + 2.46974544e-10 * T3 - 1.38605959e-14 * T4) * + 0.0384054074813734; + // species 44: CH2OH + result += y[44] * + (+5.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + + 3.23008173e-10 * T3 - 1.88125902e-14 * T4) * + 0.0322227234645872; + // species 45: C2H5O2 + result += y[45] * + (+4.70243558e+00 + 2.19598579e-02 * T - 1.10333734e-05 * T2 + + 2.67891041e-09 * T3 - 2.55189141e-13 * T4) * + 0.0163773337700622; + // species 46: C2H5O2H + result += y[46] * + (+5.36989360e+00 + 2.37894875e-02 * T - 1.18319887e-05 * T2 + + 2.84865959e-09 * T3 - 2.69529099e-13 * T4) * + 0.0161113617322936; + // species 48: CH3CHO + result += y[48] * + (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * + 0.0226999296302181; + // species 49: HCCO + result += y[49] * + (+5.91479333e+00 + 3.71408730e-03 * T - 1.30137010e-06 * T2 + + 2.06473345e-10 * T3 - 1.21476759e-14 * T4) * + 0.0243730044602598; + // species 50: C3H8 + result += y[50] * + (+1.40021346e+00 + 3.18420793e-02 * T - 1.56794640e-05 * T2 + + 3.74038679e-09 * T3 - 3.50970704e-13 * T4) * + 0.0226772796335352; + // species 51: NC3H7 + result += y[51] * + (+2.48159455e+00 + 2.69835428e-02 * T - 1.31599688e-05 * T2 + + 3.11464891e-09 * T3 - 2.90368978e-13 * T4) * + 0.0232077792476038; + // species 52: H2CN + result += y[52] * + (+2.29739405e+00 + 8.82572819e-03 * T - 4.40033873e-06 * T2 + + 1.06264316e-09 * T3 - 1.00386799e-13 * T4) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += y[54] * + (+4.91998559e+00 + 3.15132726e-02 * T - 1.58821725e-05 * T2 + + 3.86554476e-09 * T3 - 3.68943114e-13 * T4) * + 0.0133178845872122; + // species 55: IC3H7 + result += y[55] * + (+1.28792104e+00 + 2.88132087e-02 * T - 1.42628492e-05 * T2 + + 3.41663382e-09 * T3 - 3.21641287e-13 * T4) * + 0.0232077792476038; + // species 56: C3H6 + result += y[56] * + (+1.92108263e+00 + 2.43339459e-02 * T - 1.16770827e-05 * T2 + + 2.72944510e-09 * T3 - 2.52017823e-13 * T4) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += y[57] * + (+7.23126530e+00 + 2.77429810e-02 * T - 1.37595857e-05 * T2 + + 3.30768532e-09 * T3 - 3.12714680e-13 * T4) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += y[58] * + (+1.26078890e+01 + 2.93092235e-02 * T - 1.50840750e-05 * T2 + + 3.73118698e-09 * T3 - 3.60788937e-13 * T4) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += y[59] * + (+1.08162478e+01 + 1.42673665e-02 * T - 5.07333766e-06 * T2 + + 8.11888154e-10 * T3 - 4.82713892e-14 * T4) * + 0.0136853197574961; + // species 60: C3KET13 + result += y[60] * + (+8.58106638e+00 + 2.73143185e-02 * T - 1.39521051e-05 * T2 + + 3.42955156e-09 * T3 - 3.29871443e-13 * T4) * + 0.0111014898199338; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + result += y[53] * + (+6.21024884e-01 + 2.52931993e-02 * T - 1.60316189e-05 * T2 + + 4.91236912e-09 * T3 - 5.79965510e-13 * T4) * + 0.0163826998689384; + } else { + // species 53: CH3NO2 + result += y[53] * + (+8.37940446e+00 + 8.75823228e-03 * T - 3.06019682e-06 * T2 + + 4.81993353e-10 * T3 - 2.82476800e-14 * T4) * + 0.0163826998689384; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + result += y[42] * + (+4.99492822e+00 + 7.27504908e-03 * T - 2.16744674e-06 * T2 - + 9.25637041e-11 * T3 + 1.12646950e-13 * T4) * + 0.0237885672145967; + } else { + // species 42: CH2CO + result += y[42] * + (+6.36467030e+00 + 5.45786699e-03 * T - 1.84268576e-06 * T2 + + 2.83411786e-10 * T3 - 1.63298616e-14 * T4) * + 0.0237885672145967; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + result += y[36] * + (+2.88976454e+00 + 2.09465776e-02 * T - 1.75190772e-05 * T2 + + 7.27819787e-09 * T3 - 1.18912344e-12 * T4) * + 0.0212616673399528; + } else { + // species 36: CH2O2H + result += y[36] * + (+9.24697852e+00 + 4.60845541e-03 * T - 1.53501472e-06 * T2 + + 2.34434830e-10 * T3 - 1.34573106e-14 * T4) * + 0.0212616673399528; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + result += y[47] * + (+2.90353584e+00 + 1.77256708e-02 * T - 2.69624757e-06 * T2 - + 3.45830533e-09 * T3 + 1.25224784e-12 * T4) * + 0.0221921395441735; + } else { + // species 47: C2H5O + result += y[47] * + (+8.19120635e+00 + 1.10391986e-02 * T - 3.75270536e-06 * T2 + + 5.80275784e-10 * T3 - 3.35735146e-14 * T4) * + 0.0221921395441735; + } + + cpbs = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CV (Eq. 35) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +{ + amrex::Real result = 0; + amrex::Real cvor[61]; // temporary storage + cv_R(cvor, T); + + // perform dot product + for (int id = 0; id < 61; ++id) { + result += x[id] * cvor[id]; + } + + cvbl = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CV (Eq. 36) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +{ + amrex::Real result = 0.0; + // compute Cv/R at the given temperature + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with no change across T + // species 0: HE + result += y[0] * (+1.50000000e+00) * 0.2498374807187924; + // species 2: H + result += y[2] * (+1.50000000e+00) * 0.9920634920634921; + // species 8: AR + result += y[8] * (+1.50000000e+00) * 0.0250312891113892; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + result += y[38] * + (+3.99501831e+00 - 1.05054480e-02 * T + 6.07314834e-05 * T2 - + 6.72372957e-08 * T3 + 2.49884287e-11 * T4) * + 0.0344091941366733; + } else { + // species 38: C2H5 + result += y[38] * + (-2.10489358e+00 + 2.43511913e-02 * T - 1.39613152e-05 * T2 + + 3.89870297e-09 * T3 - 4.17285120e-13 * T4) * + 0.0344091941366733; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += y[1] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; + // species 3: O + result += y[3] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; + // species 4: OH + result += y[4] * + (+2.99198424e+00 - 2.40106655e-03 * T + 4.61664033e-06 * T2 - + 3.87916306e-09 * T3 + 1.36319502e-12 * T4) * + 0.0587993179279120; + // species 5: H2O + result += y[5] * + (+3.19863520e+00 - 2.03640170e-03 * T + 6.52034160e-06 * T2 - + 5.48792690e-09 * T3 + 1.77196800e-12 * T4) * + 0.0555092978073827; + // species 6: O2 + result += y[6] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; + // species 7: N2 + result += y[7] * + (+2.53100528e+00 - 1.23660988e-04 * T - 5.02999433e-07 * T2 + + 2.43530612e-09 * T3 - 1.40881235e-12 * T4) * + 0.0356964374955379; + // species 9: H2O2 + result += y[9] * + (+3.31515149e+00 - 8.47390622e-04 * T + 1.76404323e-05 * T2 - + 2.26762944e-08 * T3 + 9.08950158e-12 * T4) * + 0.0293996589639560; + // species 10: HO2 + result += y[10] * + (+3.30179807e+00 - 4.74912097e-03 * T + 2.11582905e-05 * T2 - + 2.42763914e-08 * T3 + 9.29225225e-12 * T4) * + 0.0302975216627280; + // species 11: NH3 + result += y[11] * + (+1.20435200e+00 + 1.01147600e-02 * T - 1.46526500e-05 * T2 + + 1.44723500e-08 * T3 - 5.32850900e-12 * T4) * + 0.0587164582232400; + // species 12: NH2 + result += y[12] * + (+2.97883538e+00 - 5.13888088e-04 * T + 2.68436156e-06 * T2 - + 9.18832600e-10 * T3 - 9.82251152e-14 * T4) * + 0.0624102852150034; + // species 13: NO2 + result += y[13] * + (+2.39100918e+00 + 2.62448348e-03 * T + 5.09790306e-06 * T2 - + 7.62120493e-09 * T3 + 2.79960135e-12 * T4) * + 0.0217367677426367; + // species 14: HONO + result += y[14] * + (+2.49106617e+00 + 6.81116875e-03 * T - 1.30943120e-06 * T2 - + 2.34197204e-09 * T3 + 1.18931535e-12 * T4) * + 0.0212707123561568; + // species 15: NH + result += y[15] * + (+2.44697209e+00 + 5.57847818e-04 * T - 2.00289360e-06 * T2 + + 2.85952922e-09 * T3 - 1.12434284e-12 * T4) * + 0.0666000666000666; + // species 16: N + result += y[16] * + (+1.49976643e+00 + 5.02149594e-07 * T + 1.93091211e-09 * T2 - + 4.94632629e-12 * T3 + 2.74089506e-15 * T4) * + 0.0713928749910759; + // species 17: HNO + result += y[17] * + (+3.51988078e+00 - 5.42507623e-03 * T + 1.70239636e-05 * T2 - + 1.48708172e-08 * T3 + 4.44763498e-12 * T4) * + 0.0322435029341588; + // species 18: NO + result += y[18] * + (+3.15036687e+00 - 4.08890008e-03 * T + 9.38071726e-06 * T2 - + 7.50908901e-09 * T3 + 2.11742798e-12 * T4) * + 0.0333266679997334; + // species 19: H2NO + result += y[19] * + (+2.93370869e+00 + 2.21175605e-03 * T + 5.86220201e-06 * T2 - + 6.72931776e-09 * T3 + 2.17836171e-12 * T4) * + 0.0312285303853601; + // species 20: NNH + result += y[20] * + (+3.25474632e+00 - 3.45098298e-03 * T + 1.37788699e-05 * T2 - + 1.33263744e-08 * T3 + 4.41023397e-12 * T4) * + 0.0344566191165323; + // species 21: N2O + result += y[21] * + (+1.49126356e+00 + 9.16224976e-03 * T - 8.24847853e-06 * T2 + + 3.83289657e-09 * T3 - 7.19461784e-13 * T4) * + 0.0227205598345943; + // species 22: N2H2 + result += y[22] * + (+3.06590870e+00 - 4.34024418e-03 * T + 2.13250316e-05 * T2 - + 1.96839880e-08 * T3 + 5.96855172e-12 * T4) * + 0.0333000333000333; + // species 23: N2H3 + result += y[23] * + (+2.80271862e+00 + 5.52764141e-03 * T + 6.84860021e-07 * T2 - + 2.00296493e-09 * T3 + 6.21445742e-13 * T4) * + 0.0322185707842000; + // species 24: N2H4 + result += y[24] * + (-5.74570550e-02 + 2.13488271e-02 * T - 1.88705886e-05 * T2 + + 1.00963087e-08 * T3 - 2.30996292e-12 * T4) * + 0.0312051426075017; + // species 25: CO2 + result += y[25] * + (+1.35681300e+00 + 8.98412990e-03 * T - 7.12206320e-06 * T2 + + 2.45730080e-09 * T3 - 1.42885480e-13 * T4) * + 0.0227226249176305; + // species 26: CO + result += y[26] * + (+2.57953350e+00 - 6.10353690e-04 * T + 1.01681430e-06 * T2 + + 9.07005860e-10 * T3 - 9.04424490e-13 * T4) * + 0.0357015351660121; + // species 27: CH4 + result += y[27] * + (+4.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * + 0.0623324814560868; + // species 28: CH3 + result += y[28] * + (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * + 0.0665114732291320; + // species 29: CH3O2 + result += y[29] * + (+4.52804580e+00 - 8.77390670e-03 * T + 5.35999599e-05 * T2 - + 6.22370558e-08 * T3 + 2.35470499e-11 * T4) * + 0.0212616673399528; + // species 30: CH3O2H + result += y[30] * + (+3.65854273e+00 + 3.10653649e-04 * T + 4.25717961e-05 * T2 - + 5.64767746e-08 * T3 + 2.26451339e-11 * T4) * + 0.0208155533814866; + // species 31: CH2 + result += y[31] * + (+2.71757846e+00 + 1.27391260e-03 * T + 2.17347251e-06 * T2 - + 3.48858500e-09 * T3 + 1.65208866e-12 * T4) * + 0.0712910814857061; + // species 32: HCO + result += y[32] * + (+3.23754610e+00 - 3.32075257e-03 * T + 1.40030264e-05 * T2 - + 1.34239995e-08 * T3 + 4.37416208e-12 * T4) * + 0.0344613688055690; + // species 33: CH2O + result += y[33] * + (+3.79372312e+00 - 9.90833322e-03 * T + 3.73219990e-05 * T2 - + 3.79285237e-08 * T3 + 1.31772641e-11 * T4) * + 0.0333044694598015; + // species 34: C2H4 + result += y[34] * + (+3.24760731e+00 - 9.92694869e-03 * T + 6.13390131e-05 * T2 - + 7.26431229e-08 * T3 + 2.80785458e-11 * T4) * + 0.0356455407428531; + // species 35: CH3O + result += y[35] * + (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * + 0.0322227234645872; + // species 37: CH3OH + result += y[37] * + (+4.65851051e+00 - 1.62983419e-02 * T + 6.91938156e-05 * T2 - + 7.58372926e-08 * T3 + 2.80427550e-11 * T4) * + 0.0312090381374446; + // species 39: C2H6 + result += y[39] * + (+3.29142572e+00 - 5.50154901e-03 * T + 5.99438458e-05 * T2 - + 7.08466469e-08 * T3 + 2.68685836e-11 * T4) * + 0.0332557366145660; + // species 40: C2H3 + result += y[40] * + (+2.14512897e+00 + 2.28305573e-03 * T + 2.37921410e-05 * T2 - + 3.37614846e-08 * T3 + 1.40649792e-11 * T4) * + 0.0369740442209569; + // species 41: CH2CHO + result += y[41] * + (-1.36889960e-02 + 2.24920216e-02 * T - 1.64812936e-05 * T2 + + 5.86617239e-09 * T3 - 6.81551147e-13 * T4) * + 0.0232315019165989; + // species 43: C2H2 + result += y[43] * + (-1.91320318e-01 + 2.33615762e-02 * T - 3.55172234e-05 * T2 + + 2.80152958e-08 * T3 - 8.50075165e-12 * T4) * + 0.0384054074813734; + // species 44: CH2OH + result += y[44] * + (+3.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - + 3.64869060e-08 * T3 + 1.47907450e-11 * T4) * + 0.0322227234645872; + // species 45: C2H5O2 + result += y[45] * + (+4.41024375e+00 - 6.93942023e-04 * T + 6.35336439e-05 * T2 - + 8.37841039e-08 * T3 + 3.35867996e-11 * T4) * + 0.0163773337700622; + // species 46: C2H5O2H + result += y[46] * + (+4.06694698e+00 + 7.53007673e-03 * T + 4.82983340e-05 * T2 - + 6.96260265e-08 * T3 + 2.86371917e-11 * T4) * + 0.0161113617322936; + // species 48: CH3CHO + result += y[48] * + (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * + 0.0226999296302181; + // species 49: HCCO + result += y[49] * + (+8.76079690e-01 + 2.21205418e-02 * T - 3.58869325e-05 * T2 + + 3.05402541e-08 * T3 - 1.01281069e-11 * T4) * + 0.0243730044602598; + // species 50: C3H8 + result += y[50] * + (+3.40544497e+00 + 1.49882943e-03 * T + 6.81726683e-05 * T2 - + 8.73518733e-08 * T3 + 3.42271755e-11 * T4) * + 0.0226772796335352; + // species 51: NC3H7 + result += y[51] * + (+3.17115101e+00 + 3.51564655e-03 * T + 5.75322599e-05 * T2 - + 7.69319478e-08 * T3 + 3.08423388e-11 * T4) * + 0.0232077792476038; + // species 52: H2CN + result += y[52] * + (+1.85393737e+00 + 4.92290479e-03 * T + 3.96887156e-06 * T2 - + 6.19348049e-09 * T3 + 2.13280665e-12 * T4) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += y[54] * + (+4.47042383e+00 + 8.03725792e-03 * T + 6.23369337e-05 * T2 - + 8.69404455e-08 * T3 + 3.51435174e-11 * T4) * + 0.0133178845872122; + // species 55: IC3H7 + result += y[55] * + (+5.26934547e+00 - 1.20461040e-02 * T + 9.04149102e-05 * T2 - + 1.05861450e-07 * T3 + 4.01565711e-11 * T4) * + 0.0232077792476038; + // species 56: C3H6 + result += y[56] * + (+3.31009158e+00 - 1.07031844e-03 * T + 5.93972302e-05 * T2 - + 7.47111922e-08 * T3 + 2.91295619e-11 * T4) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += y[57] * + (+4.50078943e+00 + 1.50499925e-02 * T + 4.54145213e-05 * T2 - + 7.25615652e-08 * T3 + 3.08058933e-11 * T4) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += y[58] * + (+6.24781475e+00 + 3.28928441e-02 * T + 1.30495909e-05 * T2 - + 4.36381462e-08 * T3 + 2.06513320e-11 * T4) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += y[59] * + (-1.50083807e+00 + 5.19868081e-02 * T - 6.76895492e-05 * T2 + + 5.81287856e-08 * T3 - 2.11513136e-11 * T4) * + 0.0136853197574961; + // species 60: C3KET13 + result += y[60] * + (+6.59820874e+00 + 2.30624183e-02 * T + 6.90840670e-06 * T2 - + 2.23357702e-08 * T3 + 9.80969635e-12 * T4) * + 0.0111014898199338; + } else { + // species 1: H2 + result += y[1] * + (+1.93286575e+00 + 8.26608026e-04 * T - 1.46402364e-07 * T2 + + 1.54100414e-11 * T3 - 6.88804800e-16 * T4) * + 0.4960317460317460; + // species 3: O + result += y[3] * + (+1.54363697e+00 - 2.73162486e-05 * T - 4.19029520e-09 * T2 + + 4.95481845e-12 * T3 - 4.79553694e-16 * T4) * + 0.0625039064941559; + // species 4: OH + result += y[4] * + (+1.83853033e+00 + 1.10741289e-03 * T - 2.94000209e-07 * T2 + + 4.20698729e-11 * T3 - 2.42289890e-15 * T4) * + 0.0587993179279120; + // species 5: H2O + result += y[5] * + (+1.67703890e+00 + 2.97318160e-03 * T - 7.73768890e-07 * T2 + + 9.44335140e-11 * T3 - 4.26899910e-15 * T4) * + 0.0555092978073827; + // species 6: O2 + result += y[6] * + (+2.66096065e+00 + 6.56365811e-04 * T - 1.41149627e-07 * T2 + + 2.05797935e-11 * T3 - 1.29913436e-15 * T4) * + 0.0312519532470779; + // species 7: N2 + result += y[7] * + (+1.95257637e+00 + 1.39690040e-03 * T - 4.92631603e-07 * T2 + + 7.86010195e-11 * T3 - 4.60755204e-15 * T4) * + 0.0356964374955379; + // species 9: H2O2 + result += y[9] * + (+3.57977305e+00 + 4.05326003e-03 * T - 1.29844730e-06 * T2 + + 1.98211400e-10 * T3 - 1.13968792e-14 * T4) * + 0.0293996589639560; + // species 10: HO2 + result += y[10] * + (+3.17228741e+00 + 1.88117627e-03 * T - 3.46277286e-07 * T2 + + 1.94657549e-11 * T3 + 1.76256905e-16 * T4) * + 0.0302975216627280; + // species 11: NH3 + result += y[11] * + (+1.46190400e+00 + 6.05916600e-03 * T - 2.00497700e-06 * T2 + + 3.13600300e-10 * T3 - 1.93831700e-14 * T4) * + 0.0587164582232400; + // species 12: NH2 + result += y[12] * + (+1.62839610e+00 + 3.44379888e-03 * T - 1.08606365e-06 * T2 + + 1.50714038e-10 * T3 - 4.59423280e-15 * T4) * + 0.0624102852150034; + // species 13: NO2 + result += y[13] * + (+2.65239279e+00 + 4.71632310e-03 * T - 2.74591748e-06 * T2 + + 7.45382834e-10 * T3 - 7.63891108e-14 * T4) * + 0.0217367677426367; + // species 14: HONO + result += y[14] * + (+3.19966671e+00 + 5.94217338e-03 * T - 2.95404834e-06 * T2 + + 7.19846187e-10 * T3 - 6.74909061e-14 * T4) * + 0.0212707123561568; + // species 15: NH + result += y[15] * + (+1.95100955e+00 + 9.09994439e-04 * T - 8.35582439e-08 * T2 - + 5.17312027e-11 * T3 + 1.13981436e-14 * T4) * + 0.0666000666000666; + // species 16: N + result += y[16] * + (+1.41604245e+00 + 1.74663766e-04 * T - 1.18864562e-07 * T2 + + 3.01850054e-11 * T3 - 2.03260159e-15 * T4) * + 0.0713928749910759; + // species 17: HNO + result += y[17] * + (+1.58819802e+00 + 4.87708822e-03 * T - 2.29243315e-06 * T2 + + 5.82214028e-10 * T3 - 5.94811743e-14 * T4) * + 0.0322435029341588; + // species 18: NO + result += y[18] * + (+1.79462839e+00 + 2.12260586e-03 * T - 1.11936971e-06 * T2 + + 2.79521018e-10 * T3 - 2.68625363e-14 * T4) * + 0.0333266679997334; + // species 19: H2NO + result += y[19] * + (+2.36485636e+00 + 6.13307432e-03 * T - 2.48863886e-06 * T2 + + 4.83818467e-10 * T3 - 3.63995936e-14 * T4) * + 0.0312285303853601; + // species 20: NNH + result += y[20] * + (+2.42744423e+00 + 3.23295234e-03 * T - 1.17296299e-06 * T2 + + 1.90508356e-10 * T3 - 1.14491506e-14 * T4) * + 0.0344566191165323; + // species 21: N2O + result += y[21] * + (+2.61316907e+00 + 5.15970465e-03 * T - 2.97227625e-06 * T2 + + 8.00505298e-10 * T3 - 8.26331952e-14 * T4) * + 0.0227205598345943; + // species 22: N2H2 + result += y[22] * + (+5.33408910e-01 + 9.32034303e-03 * T - 4.46173127e-06 * T2 + + 1.03777534e-09 * T3 - 9.45361252e-14 * T4) * + 0.0333000333000333; + // species 23: N2H3 + result += y[23] * + (+2.20302281e+00 + 7.99162955e-03 * T - 3.10892955e-06 * T2 + + 5.91433018e-10 * T3 - 4.34549709e-14 * T4) * + 0.0322185707842000; + // species 24: N2H4 + result += y[24] * + (+2.21893892e+00 + 1.23204128e-02 * T - 5.44372150e-06 * T2 + + 1.22223350e-09 * T3 - 1.10736520e-13 * T4) * + 0.0312051426075017; + // species 25: CO2 + result += y[25] * + (+3.63651110e+00 + 2.74145690e-03 * T - 9.95897590e-07 * T2 + + 1.60386660e-10 * T3 - 9.16198570e-15 * T4) * + 0.0227226249176305; + // species 26: CO + result += y[26] * + (+2.04848590e+00 + 1.35172810e-03 * T - 4.85794050e-07 * T2 + + 7.88536440e-11 * T3 - 4.69807460e-15 * T4) * + 0.0357015351660121; + // species 27: CH4 + result += y[27] * + (+6.53262260e-01 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * + 0.0623324814560868; + // species 28: CH3 + result += y[28] * + (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * + 0.0665114732291320; + // species 29: CH3O2 + result += y[29] * + (+2.06355808e+00 + 1.41402571e-02 * T - 7.09719627e-06 * T2 + + 1.72124732e-09 * T3 - 1.63773189e-13 * T4) * + 0.0212616673399528; + // species 30: CH3O2H + result += y[30] * + (+3.20735213e+00 + 1.55094660e-02 * T - 7.66929578e-06 * T2 + + 1.83432162e-09 * T3 - 1.72492118e-13 * T4) * + 0.0208155533814866; + // species 31: CH2 + result += y[31] * + (+2.14631886e+00 + 3.03671259e-03 * T - 9.96474439e-07 * T2 + + 1.50483580e-10 * T3 - 8.57335515e-15 * T4) * + 0.0712910814857061; + // species 32: HCO + result += y[32] * + (+2.92001542e+00 + 2.52279324e-03 * T - 6.71004164e-07 * T2 + + 1.05615948e-10 * T3 - 7.43798261e-15 * T4) * + 0.0344613688055690; + // species 33: CH2O + result += y[33] * + (+2.16952665e+00 + 6.19320560e-03 * T - 2.25056366e-06 * T2 + + 3.65975660e-10 * T3 - 2.20149458e-14 * T4) * + 0.0333044694598015; + // species 34: C2H4 + result += y[34] * + (+6.08646930e-01 + 1.50609034e-02 * T - 7.03415503e-06 * T2 + + 1.60473454e-09 * T3 - 1.45035207e-13 * T4) * + 0.0356455407428531; + // species 35: CH3O + result += y[35] * + (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * + 0.0322227234645872; + // species 37: CH3OH + result += y[37] * + (+2.52726795e+00 + 1.03178783e-02 * T - 3.62892944e-06 * T2 + + 5.77448016e-10 * T3 - 3.42182632e-14 * T4) * + 0.0312090381374446; + // species 39: C2H6 + result += y[39] * + (+3.04666411e+00 + 1.53538802e-02 * T - 5.47039485e-06 * T2 + + 8.77826544e-10 * T3 - 5.23167531e-14 * T4) * + 0.0332557366145660; + // species 40: C2H3 + result += y[40] * + (+1.94703852e+00 + 1.03773732e-02 * T - 4.78133396e-06 * T2 + + 1.07695608e-09 * T3 - 9.62134934e-14 * T4) * + 0.0369740442209569; + // species 41: CH2CHO + result += y[41] * + (+2.63026330e+00 + 1.41239404e-02 * T - 7.16478146e-06 * T2 + + 1.76263004e-09 * T3 - 1.70391996e-13 * T4) * + 0.0232315019165989; + // species 43: C2H2 + result += y[43] * + (+3.65878489e+00 + 4.88396667e-03 * T - 1.60828888e-06 * T2 + + 2.46974544e-10 * T3 - 1.38605959e-14 * T4) * + 0.0384054074813734; + // species 44: CH2OH + result += y[44] * + (+4.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + + 3.23008173e-10 * T3 - 1.88125902e-14 * T4) * + 0.0322227234645872; + // species 45: C2H5O2 + result += y[45] * + (+3.70243558e+00 + 2.19598579e-02 * T - 1.10333734e-05 * T2 + + 2.67891041e-09 * T3 - 2.55189141e-13 * T4) * + 0.0163773337700622; + // species 46: C2H5O2H + result += y[46] * + (+4.36989360e+00 + 2.37894875e-02 * T - 1.18319887e-05 * T2 + + 2.84865959e-09 * T3 - 2.69529099e-13 * T4) * + 0.0161113617322936; + // species 48: CH3CHO + result += y[48] * + (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * + 0.0226999296302181; + // species 49: HCCO + result += y[49] * + (+4.91479333e+00 + 3.71408730e-03 * T - 1.30137010e-06 * T2 + + 2.06473345e-10 * T3 - 1.21476759e-14 * T4) * + 0.0243730044602598; + // species 50: C3H8 + result += y[50] * + (+4.00213460e-01 + 3.18420793e-02 * T - 1.56794640e-05 * T2 + + 3.74038679e-09 * T3 - 3.50970704e-13 * T4) * + 0.0226772796335352; + // species 51: NC3H7 + result += y[51] * + (+1.48159455e+00 + 2.69835428e-02 * T - 1.31599688e-05 * T2 + + 3.11464891e-09 * T3 - 2.90368978e-13 * T4) * + 0.0232077792476038; + // species 52: H2CN + result += y[52] * + (+1.29739405e+00 + 8.82572819e-03 * T - 4.40033873e-06 * T2 + + 1.06264316e-09 * T3 - 1.00386799e-13 * T4) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += y[54] * + (+3.91998559e+00 + 3.15132726e-02 * T - 1.58821725e-05 * T2 + + 3.86554476e-09 * T3 - 3.68943114e-13 * T4) * + 0.0133178845872122; + // species 55: IC3H7 + result += y[55] * + (+2.87921040e-01 + 2.88132087e-02 * T - 1.42628492e-05 * T2 + + 3.41663382e-09 * T3 - 3.21641287e-13 * T4) * + 0.0232077792476038; + // species 56: C3H6 + result += y[56] * + (+9.21082630e-01 + 2.43339459e-02 * T - 1.16770827e-05 * T2 + + 2.72944510e-09 * T3 - 2.52017823e-13 * T4) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += y[57] * + (+6.23126530e+00 + 2.77429810e-02 * T - 1.37595857e-05 * T2 + + 3.30768532e-09 * T3 - 3.12714680e-13 * T4) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += y[58] * + (+1.16078890e+01 + 2.93092235e-02 * T - 1.50840750e-05 * T2 + + 3.73118698e-09 * T3 - 3.60788937e-13 * T4) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += y[59] * + (+9.81624780e+00 + 1.42673665e-02 * T - 5.07333766e-06 * T2 + + 8.11888154e-10 * T3 - 4.82713892e-14 * T4) * + 0.0136853197574961; + // species 60: C3KET13 + result += y[60] * + (+7.58106638e+00 + 2.73143185e-02 * T - 1.39521051e-05 * T2 + + 3.42955156e-09 * T3 - 3.29871443e-13 * T4) * + 0.0111014898199338; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + result += y[53] * + (-3.78975116e-01 + 2.52931993e-02 * T - 1.60316189e-05 * T2 + + 4.91236912e-09 * T3 - 5.79965510e-13 * T4) * + 0.0163826998689384; + } else { + // species 53: CH3NO2 + result += y[53] * + (+7.37940446e+00 + 8.75823228e-03 * T - 3.06019682e-06 * T2 + + 4.81993353e-10 * T3 - 2.82476800e-14 * T4) * + 0.0163826998689384; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + result += y[42] * + (+3.99492822e+00 + 7.27504908e-03 * T - 2.16744674e-06 * T2 - + 9.25637041e-11 * T3 + 1.12646950e-13 * T4) * + 0.0237885672145967; + } else { + // species 42: CH2CO + result += y[42] * + (+5.36467030e+00 + 5.45786699e-03 * T - 1.84268576e-06 * T2 + + 2.83411786e-10 * T3 - 1.63298616e-14 * T4) * + 0.0237885672145967; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + result += y[36] * + (+1.88976454e+00 + 2.09465776e-02 * T - 1.75190772e-05 * T2 + + 7.27819787e-09 * T3 - 1.18912344e-12 * T4) * + 0.0212616673399528; + } else { + // species 36: CH2O2H + result += y[36] * + (+8.24697852e+00 + 4.60845541e-03 * T - 1.53501472e-06 * T2 + + 2.34434830e-10 * T3 - 1.34573106e-14 * T4) * + 0.0212616673399528; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + result += y[47] * + (+1.90353584e+00 + 1.77256708e-02 * T - 2.69624757e-06 * T2 - + 3.45830533e-09 * T3 + 1.25224784e-12 * T4) * + 0.0221921395441735; + } else { + // species 47: C2H5O + result += y[47] * + (+7.19120635e+00 + 1.10391986e-02 * T - 3.75270536e-06 * T2 + + 5.80275784e-10 * T3 - 3.35735146e-14 * T4) * + 0.0221921395441735; + } + + cvbs = result * 8.31446261815324e+07; +} + +// Returns the mean enthalpy of the mixture in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +{ + amrex::Real result = 0; + amrex::Real hml[61]; // temporary storage + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // perform dot product + for (int id = 0; id < 61; ++id) { + result += x[id] * hml[id]; + } + + hbml = result * RT; +} + +// Returns mean enthalpy of mixture in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +{ + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; + + // species with no change across T + // species 0: HE + result += + y[0] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; + // species 2: H + result += + y[2] * (+2.50000000e+00 + 2.54736600e+04 * invT) * 0.9920634920634921; + // species 8: AR + result += + y[8] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + result += + y[38] * + (+4.99501831e+00 - 5.25272400e-03 * T + 2.02438278e-05 * T2 - + 1.68093239e-08 * T3 + 4.99768574e-12 * T4 + 1.26490872e+04 * invT) * + 0.0344091941366733; + } else { + // species 38: C2H5 + result += + y[38] * + (-1.10489358e+00 + 1.21755957e-02 * T - 4.65377173e-06 * T2 + + 9.74675742e-10 * T3 - 8.34570240e-14 * T4 + 1.35030749e+04 * invT) * + 0.0344091941366733; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += + y[1] * + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; + // species 3: O + result += + y[3] * + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+3.99198424e+00 - 1.20053327e-03 * T + 1.53888011e-06 * T2 - + 9.69790765e-10 * T3 + 2.72639004e-13 * T4 + 3.36889836e+03 * invT) * + 0.0587993179279120; + // species 5: H2O + result += + y[5] * + (+4.19863520e+00 - 1.01820085e-03 * T + 2.17344720e-06 * T2 - + 1.37198172e-09 * T3 + 3.54393600e-13 * T4 - 3.02937260e+04 * invT) * + 0.0555092978073827; + // species 6: O2 + result += + y[6] * + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; + // species 7: N2 + result += + y[7] * + (+3.53100528e+00 - 6.18304940e-05 * T - 1.67666478e-07 * T2 + + 6.08826530e-10 * T3 - 2.81762470e-13 * T4 - 1.04697628e+03 * invT) * + 0.0356964374955379; + // species 9: H2O2 + result += + y[9] * + (+4.31515149e+00 - 4.23695311e-04 * T + 5.88014410e-06 * T2 - + 5.66907360e-09 * T3 + 1.81790032e-12 * T4 - 1.77067437e+04 * invT) * + 0.0293996589639560; + // species 10: HO2 + result += + y[10] * + (+4.30179807e+00 - 2.37456049e-03 * T + 7.05276350e-06 * T2 - + 6.06909785e-09 * T3 + 1.85845045e-12 * T4 + 2.64018485e+02 * invT) * + 0.0302975216627280; + // species 11: NH3 + result += + y[11] * + (+2.20435200e+00 + 5.05738000e-03 * T - 4.88421667e-06 * T2 + + 3.61808750e-09 * T3 - 1.06570180e-12 * T4 - 6.52548800e+03 * invT) * + 0.0587164582232400; + // species 12: NH2 + result += + y[12] * + (+3.97883538e+00 - 2.56944044e-04 * T + 8.94787187e-07 * T2 - + 2.29708150e-10 * T3 - 1.96450230e-14 * T4 + 2.12486673e+04 * invT) * + 0.0624102852150034; + // species 13: NO2 + result += + y[13] * + (+3.39100918e+00 + 1.31224174e-03 * T + 1.69930102e-06 * T2 - + 1.90530123e-09 * T3 + 5.59920270e-13 * T4 + 2.78130679e+03 * invT) * + 0.0217367677426367; + // species 14: HONO + result += + y[14] * + (+3.49106617e+00 + 3.40558437e-03 * T - 4.36477067e-07 * T2 - + 5.85493010e-10 * T3 + 2.37863070e-13 * T4 - 1.05722865e+04 * invT) * + 0.0212707123561568; + // species 15: NH + result += + y[15] * + (+3.44697209e+00 + 2.78923909e-04 * T - 6.67631200e-07 * T2 + + 7.14882305e-10 * T3 - 2.24868568e-13 * T4 + 4.17899268e+04 * invT) * + 0.0666000666000666; + // species 16: N + result += + y[16] * + (+2.49976643e+00 + 2.51074797e-07 * T + 6.43637370e-10 * T2 - + 1.23658157e-12 * T3 + 5.48179012e-16 * T4 + 5.60760710e+04 * invT) * + 0.0713928749910759; + // species 17: HNO + result += + y[17] * + (+4.51988078e+00 - 2.71253811e-03 * T + 5.67465453e-06 * T2 - + 3.71770430e-09 * T3 + 8.89526996e-13 * T4 + 1.17637925e+04 * invT) * + 0.0322435029341588; + // species 18: NO + result += + y[18] * + (+4.15036687e+00 - 2.04445004e-03 * T + 3.12690575e-06 * T2 - + 1.87727225e-09 * T3 + 4.23485596e-13 * T4 + 9.77018679e+03 * invT) * + 0.0333266679997334; + // species 19: H2NO + result += + y[19] * + (+3.93370869e+00 + 1.10587802e-03 * T + 1.95406734e-06 * T2 - + 1.68232944e-09 * T3 + 4.35672342e-13 * T4 + 6.59507215e+03 * invT) * + 0.0312285303853601; + // species 20: NNH + result += + y[20] * + (+4.25474632e+00 - 1.72549149e-03 * T + 4.59295663e-06 * T2 - + 3.33159360e-09 * T3 + 8.82046794e-13 * T4 + 2.88323793e+04 * invT) * + 0.0344566191165323; + // species 21: N2O + result += + y[21] * + (+2.49126356e+00 + 4.58112488e-03 * T - 2.74949284e-06 * T2 + + 9.58224143e-10 * T3 - 1.43892357e-13 * T4 + 8.84938621e+03 * invT) * + 0.0227205598345943; + // species 22: N2H2 + result += + y[22] * + (+4.06590870e+00 - 2.17012209e-03 * T + 7.10834387e-06 * T2 - + 4.92099700e-09 * T3 + 1.19371034e-12 * T4 + 2.32953530e+04 * invT) * + 0.0333000333000333; + // species 23: N2H3 + result += + y[23] * + (+3.80271862e+00 + 2.76382070e-03 * T + 2.28286674e-07 * T2 - + 5.00741233e-10 * T3 + 1.24289148e-13 * T4 + 2.57522809e+04 * invT) * + 0.0322185707842000; + // species 24: N2H4 + result += + y[24] * + (+9.42542945e-01 + 1.06744135e-02 * T - 6.29019620e-06 * T2 + + 2.52407718e-09 * T3 - 4.61992584e-13 * T4 + 1.09652651e+04 * invT) * + 0.0312051426075017; + // species 25: CO2 + result += + y[25] * + (+2.35681300e+00 + 4.49206495e-03 * T - 2.37402107e-06 * T2 + + 6.14325200e-10 * T3 - 2.85770960e-14 * T4 - 4.83719710e+04 * invT) * + 0.0227226249176305; + // species 26: CO + result += + y[26] * + (+3.57953350e+00 - 3.05176845e-04 * T + 3.38938100e-07 * T2 + + 2.26751465e-10 * T3 - 1.80884898e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; + // species 27: CH4 + result += + y[27] * + (+5.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * + 0.0623324814560868; + // species 28: CH3 + result += + y[28] * + (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * + 0.0665114732291320; + // species 29: CH3O2 + result += + y[29] * + (+5.52804580e+00 - 4.38695335e-03 * T + 1.78666533e-05 * T2 - + 1.55592640e-08 * T3 + 4.70940998e-12 * T4 - 1.16495256e+02 * invT) * + 0.0212616673399528; + // species 30: CH3O2H + result += + y[30] * + (+4.65854273e+00 + 1.55326824e-04 * T + 1.41905987e-05 * T2 - + 1.41191937e-08 * T3 + 4.52902678e-12 * T4 - 1.70148766e+04 * invT) * + 0.0208155533814866; + // species 31: CH2 + result += + y[31] * + (+3.71757846e+00 + 6.36956300e-04 * T + 7.24490837e-07 * T2 - + 8.72146250e-10 * T3 + 3.30417732e-13 * T4 + 4.58723866e+04 * invT) * + 0.0712910814857061; + // species 32: HCO + result += + y[32] * + (+4.23754610e+00 - 1.66037629e-03 * T + 4.66767547e-06 * T2 - + 3.35599987e-09 * T3 + 8.74832416e-13 * T4 + 3.87241185e+03 * invT) * + 0.0344613688055690; + // species 33: CH2O + result += + y[33] * + (+4.79372312e+00 - 4.95416661e-03 * T + 1.24406663e-05 * T2 - + 9.48213092e-09 * T3 + 2.63545282e-12 * T4 - 1.43791953e+04 * invT) * + 0.0333044694598015; + // species 34: C2H4 + result += + y[34] * + (+4.24760731e+00 - 4.96347434e-03 * T + 2.04463377e-05 * T2 - + 1.81607807e-08 * T3 + 5.61570916e-12 * T4 + 5.01597556e+03 * invT) * + 0.0356455407428531; + // species 35: CH3O + result += + y[35] * + (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * + 0.0322227234645872; + // species 37: CH3OH + result += + y[37] * + (+5.65851051e+00 - 8.14917095e-03 * T + 2.30646052e-05 * T2 - + 1.89593232e-08 * T3 + 5.60855100e-12 * T4 - 2.56119736e+04 * invT) * + 0.0312090381374446; + // species 39: C2H6 + result += + y[39] * + (+4.29142572e+00 - 2.75077450e-03 * T + 1.99812819e-05 * T2 - + 1.77116617e-08 * T3 + 5.37371672e-12 * T4 - 1.15222056e+04 * invT) * + 0.0332557366145660; + // species 40: C2H3 + result += + y[40] * + (+3.14512897e+00 + 1.14152787e-03 * T + 7.93071367e-06 * T2 - + 8.44037115e-09 * T3 + 2.81299584e-12 * T4 + 3.45668480e+04 * invT) * + 0.0369740442209569; + // species 41: CH2CHO + result += + y[41] * + (+9.86311004e-01 + 1.12460108e-02 * T - 5.49376453e-06 * T2 + + 1.46654310e-09 * T3 - 1.36310229e-13 * T4 + 1.07163704e+03 * invT) * + 0.0232315019165989; + // species 43: C2H2 + result += + y[43] * + (+8.08679682e-01 + 1.16807881e-02 * T - 1.18390745e-05 * T2 + + 7.00382395e-09 * T3 - 1.70015033e-12 * T4 + 2.64289808e+04 * invT) * + 0.0384054074813734; + // species 44: CH2OH + result += + y[44] * + (+4.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - + 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - 3.50072890e+03 * invT) * + 0.0322227234645872; + // species 45: C2H5O2 + result += + y[45] * + (+5.41024375e+00 - 3.46971012e-04 * T + 2.11778813e-05 * T2 - + 2.09460260e-08 * T3 + 6.71735992e-12 * T4 - 4.81407036e+03 * invT) * + 0.0163773337700622; + // species 46: C2H5O2H + result += + y[46] * + (+5.06694698e+00 + 3.76503836e-03 * T + 1.60994447e-05 * T2 - + 1.74065066e-08 * T3 + 5.72743834e-12 * T4 - 2.15982512e+04 * invT) * + 0.0161113617322936; + // species 48: CH3CHO + result += + y[48] * + (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * + 0.0226999296302181; + // species 49: HCCO + result += + y[49] * + (+1.87607969e+00 + 1.10602709e-02 * T - 1.19623108e-05 * T2 + + 7.63506352e-09 * T3 - 2.02562138e-12 * T4 + 2.01633840e+04 * invT) * + 0.0243730044602598; + // species 50: C3H8 + result += + y[50] * + (+4.40544497e+00 + 7.49414715e-04 * T + 2.27242228e-05 * T2 - + 2.18379683e-08 * T3 + 6.84543510e-12 * T4 - 1.45263856e+04 * invT) * + 0.0226772796335352; + // species 51: NC3H7 + result += + y[51] * + (+4.17115101e+00 + 1.75782327e-03 * T + 1.91774200e-05 * T2 - + 1.92329869e-08 * T3 + 6.16846776e-12 * T4 + 1.03875523e+04 * invT) * + 0.0232077792476038; + // species 52: H2CN + result += + y[52] * + (+2.85393737e+00 + 2.46145239e-03 * T + 1.32295719e-06 * T2 - + 1.54837012e-09 * T3 + 4.26561330e-13 * T4 + 2.75955712e+04 * invT) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += + y[54] * + (+5.47042383e+00 + 4.01862896e-03 * T + 2.07789779e-05 * T2 - + 2.17351114e-08 * T3 + 7.02870348e-12 * T4 - 7.54594190e+03 * invT) * + 0.0133178845872122; + // species 55: IC3H7 + result += + y[55] * + (+6.26934547e+00 - 6.02305200e-03 * T + 3.01383034e-05 * T2 - + 2.64653625e-08 * T3 + 8.03131422e-12 * T4 + 8.55314750e+03 * invT) * + 0.0232077792476038; + // species 56: C3H6 + result += + y[56] * + (+4.31009158e+00 - 5.35159220e-04 * T + 1.97990767e-05 * T2 - + 1.86777980e-08 * T3 + 5.82591238e-12 * T4 + 7.63241094e+02 * invT) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += + y[57] * + (+5.50078943e+00 + 7.52499625e-03 * T + 1.51381738e-05 * T2 - + 1.81403913e-08 * T3 + 6.16117866e-12 * T4 + 6.52616591e+02 * invT) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += + y[58] * + (+7.24781475e+00 + 1.64464220e-02 * T + 4.34986363e-06 * T2 - + 1.09095366e-08 * T3 + 4.13026640e-12 * T4 - 1.77709148e+04 * invT) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += + y[59] * + (-5.00838068e-01 + 2.59934040e-02 * T - 2.25631831e-05 * T2 + + 1.45321964e-08 * T3 - 4.23026272e-12 * T4 - 1.42793836e+04 * invT) * + 0.0136853197574961; + // species 60: C3KET13 + result += + y[60] * + (+7.59820874e+00 + 1.15312092e-02 * T + 2.30280223e-06 * T2 - + 5.58394255e-09 * T3 + 1.96193927e-12 * T4 - 3.42038835e+04 * invT) * + 0.0111014898199338; + } else { + // species 1: H2 + result += + y[1] * + (+2.93286575e+00 + 4.13304013e-04 * T - 4.88007880e-08 * T2 + + 3.85251035e-12 * T3 - 1.37760960e-16 * T4 - 8.13065581e+02 * invT) * + 0.4960317460317460; + // species 3: O + result += + y[3] * + (+2.54363697e+00 - 1.36581243e-05 * T - 1.39676507e-09 * T2 + + 1.23870461e-12 * T3 - 9.59107388e-17 * T4 + 2.92260120e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+2.83853033e+00 + 5.53706445e-04 * T - 9.80000697e-08 * T2 + + 1.05174682e-11 * T3 - 4.84579780e-16 * T4 + 3.69780808e+03 * invT) * + 0.0587993179279120; + // species 5: H2O + result += + y[5] * + (+2.67703890e+00 + 1.48659080e-03 * T - 2.57922963e-07 * T2 + + 2.36083785e-11 * T3 - 8.53799820e-16 * T4 - 2.98858940e+04 * invT) * + 0.0555092978073827; + // species 6: O2 + result += + y[6] * + (+3.66096065e+00 + 3.28182906e-04 * T - 4.70498757e-08 * T2 + + 5.14494837e-12 * T3 - 2.59826872e-16 * T4 - 1.21597718e+03 * invT) * + 0.0312519532470779; + // species 7: N2 + result += + y[7] * + (+2.95257637e+00 + 6.98450200e-04 * T - 1.64210534e-07 * T2 + + 1.96502549e-11 * T3 - 9.21510408e-16 * T4 - 9.23948688e+02 * invT) * + 0.0356964374955379; + // species 9: H2O2 + result += + y[9] * + (+4.57977305e+00 + 2.02663002e-03 * T - 4.32815767e-07 * T2 + + 4.95528500e-11 * T3 - 2.27937584e-15 * T4 - 1.80071775e+04 * invT) * + 0.0293996589639560; + // species 10: HO2 + result += + y[10] * + (+4.17228741e+00 + 9.40588135e-04 * T - 1.15425762e-07 * T2 + + 4.86643873e-12 * T3 + 3.52513810e-17 * T4 + 3.10206839e+01 * invT) * + 0.0302975216627280; + // species 11: NH3 + result += + y[11] * + (+2.46190400e+00 + 3.02958300e-03 * T - 6.68325667e-07 * T2 + + 7.84000750e-11 * T3 - 3.87663400e-15 * T4 - 6.49327000e+03 * invT) * + 0.0587164582232400; + // species 12: NH2 + result += + y[12] * + (+2.62839610e+00 + 1.72189944e-03 * T - 3.62021217e-07 * T2 + + 3.76785095e-11 * T3 - 9.18846560e-16 * T4 + 2.15909586e+04 * invT) * + 0.0624102852150034; + // species 13: NO2 + result += + y[13] * + (+3.65239279e+00 + 2.35816155e-03 * T - 9.15305827e-07 * T2 + + 1.86345709e-10 * T3 - 1.52778222e-14 * T4 + 2.57216137e+03 * invT) * + 0.0217367677426367; + // species 14: HONO + result += + y[14] * + (+4.19966671e+00 + 2.97108669e-03 * T - 9.84682780e-07 * T2 + + 1.79961547e-10 * T3 - 1.34981812e-14 * T4 - 1.08122769e+04 * invT) * + 0.0212707123561568; + // species 15: NH + result += + y[15] * + (+2.95100955e+00 + 4.54997219e-04 * T - 2.78527480e-08 * T2 - + 1.29328007e-11 * T3 + 2.27962872e-15 * T4 + 4.19707045e+04 * invT) * + 0.0666000666000666; + // species 16: N + result += + y[16] * + (+2.41604245e+00 + 8.73318830e-05 * T - 3.96215207e-08 * T2 + + 7.54625135e-12 * T3 - 4.06520318e-16 * T4 + 5.61051512e+04 * invT) * + 0.0713928749910759; + // species 17: HNO + result += + y[17] * + (+2.58819802e+00 + 2.43854411e-03 * T - 7.64144383e-07 * T2 + + 1.45553507e-10 * T3 - 1.18962349e-14 * T4 + 1.20213574e+04 * invT) * + 0.0322435029341588; + // species 18: NO + result += + y[18] * + (+2.79462839e+00 + 1.06130293e-03 * T - 3.73123237e-07 * T2 + + 6.98802545e-11 * T3 - 5.37250726e-15 * T4 + 1.00019069e+04 * invT) * + 0.0333266679997334; + // species 19: H2NO + result += + y[19] * + (+3.36485636e+00 + 3.06653716e-03 * T - 8.29546287e-07 * T2 + + 1.20954617e-10 * T3 - 7.27991872e-15 * T4 + 6.62654717e+03 * invT) * + 0.0312285303853601; + // species 20: NNH + result += + y[20] * + (+3.42744423e+00 + 1.61647617e-03 * T - 3.90987663e-07 * T2 + + 4.76270890e-11 * T3 - 2.28983012e-15 * T4 + 2.88067740e+04 * invT) * + 0.0344566191165323; + // species 21: N2O + result += + y[21] * + (+3.61316907e+00 + 2.57985233e-03 * T - 9.90758750e-07 * T2 + + 2.00126325e-10 * T3 - 1.65266390e-14 * T4 + 8.60075126e+03 * invT) * + 0.0227205598345943; + // species 22: N2H2 + result += + y[22] * + (+1.53340891e+00 + 4.66017152e-03 * T - 1.48724376e-06 * T2 + + 2.59443835e-10 * T3 - 1.89072250e-14 * T4 + 2.36253236e+04 * invT) * + 0.0333000333000333; + // species 23: N2H3 + result += + y[23] * + (+3.20302281e+00 + 3.99581478e-03 * T - 1.03630985e-06 * T2 + + 1.47858255e-10 * T3 - 8.69099418e-15 * T4 + 2.58689598e+04 * invT) * + 0.0322185707842000; + // species 24: N2H4 + result += + y[24] * + (+3.21893892e+00 + 6.16020640e-03 * T - 1.81457383e-06 * T2 + + 3.05558375e-10 * T3 - 2.21473040e-14 * T4 + 1.05061274e+04 * invT) * + 0.0312051426075017; + // species 25: CO2 + result += + y[25] * + (+4.63651110e+00 + 1.37072845e-03 * T - 3.31965863e-07 * T2 + + 4.00966650e-11 * T3 - 1.83239714e-15 * T4 - 4.90249040e+04 * invT) * + 0.0227226249176305; + // species 26: CO + result += + y[26] * + (+3.04848590e+00 + 6.75864050e-04 * T - 1.61931350e-07 * T2 + + 1.97134110e-11 * T3 - 9.39614920e-16 * T4 - 1.42661170e+04 * invT) * + 0.0357015351660121; + // species 27: CH4 + result += + y[27] * + (+1.65326226e+00 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * + 0.0623324814560868; + // species 28: CH3 + result += + y[28] * + (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * + 0.0665114732291320; + // species 29: CH3O2 + result += + y[29] * + (+3.06355808e+00 + 7.07012855e-03 * T - 2.36573209e-06 * T2 + + 4.30311830e-10 * T3 - 3.27546378e-14 * T4 - 1.24115232e+02 * invT) * + 0.0212616673399528; + // species 30: CH3O2H + result += + y[30] * + (+4.20735213e+00 + 7.75473300e-03 * T - 2.55643193e-06 * T2 + + 4.58580405e-10 * T3 - 3.44984236e-14 * T4 - 1.74303104e+04 * invT) * + 0.0208155533814866; + // species 31: CH2 + result += + y[31] * + (+3.14631886e+00 + 1.51835629e-03 * T - 3.32158146e-07 * T2 + + 3.76208950e-11 * T3 - 1.71467103e-15 * T4 + 4.60412605e+04 * invT) * + 0.0712910814857061; + // species 32: HCO + result += + y[32] * + (+3.92001542e+00 + 1.26139662e-03 * T - 2.23668055e-07 * T2 + + 2.64039870e-11 * T3 - 1.48759652e-15 * T4 + 3.65342928e+03 * invT) * + 0.0344613688055690; + // species 33: CH2O + result += + y[33] * + (+3.16952665e+00 + 3.09660280e-03 * T - 7.50187887e-07 * T2 + + 9.14939150e-11 * T3 - 4.40298916e-15 * T4 - 1.45486831e+04 * invT) * + 0.0333044694598015; + // species 34: C2H4 + result += + y[34] * + (+1.60864693e+00 + 7.53045170e-03 * T - 2.34471834e-06 * T2 + + 4.01183635e-10 * T3 - 2.90070414e-14 * T4 + 5.03481778e+03 * invT) * + 0.0356455407428531; + // species 35: CH3O + result += + y[35] * + (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * + 0.0322227234645872; + // species 37: CH3OH + result += + y[37] * + (+3.52726795e+00 + 5.15893915e-03 * T - 1.20964315e-06 * T2 + + 1.44362004e-10 * T3 - 6.84365264e-15 * T4 - 2.60028834e+04 * invT) * + 0.0312090381374446; + // species 39: C2H6 + result += + y[39] * + (+4.04666411e+00 + 7.67694010e-03 * T - 1.82346495e-06 * T2 + + 2.19456636e-10 * T3 - 1.04633506e-14 * T4 - 1.24473499e+04 * invT) * + 0.0332557366145660; + // species 40: C2H3 + result += + y[40] * + (+2.94703852e+00 + 5.18868660e-03 * T - 1.59377799e-06 * T2 + + 2.69239020e-10 * T3 - 1.92426987e-14 * T4 + 3.43648997e+04 * invT) * + 0.0369740442209569; + // species 41: CH2CHO + result += + y[41] * + (+3.63026330e+00 + 7.06197020e-03 * T - 2.38826049e-06 * T2 + + 4.40657510e-10 * T3 - 3.40783992e-14 * T4 + 4.29875072e+02 * invT) * + 0.0232315019165989; + // species 43: C2H2 + result += + y[43] * + (+4.65878489e+00 + 2.44198333e-03 * T - 5.36096293e-07 * T2 + + 6.17436360e-11 * T3 - 2.77211918e-15 * T4 + 2.57594042e+04 * invT) * + 0.0384054074813734; + // species 44: CH2OH + result += + y[44] * + (+5.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + + 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - 4.03409640e+03 * invT) * + 0.0322227234645872; + // species 45: C2H5O2 + result += + y[45] * + (+4.70243558e+00 + 1.09799290e-02 * T - 3.67779113e-06 * T2 + + 6.69727603e-10 * T3 - 5.10378282e-14 * T4 - 5.42484554e+03 * invT) * + 0.0163773337700622; + // species 46: C2H5O2H + result += + y[46] * + (+5.36989360e+00 + 1.18947438e-02 * T - 3.94399623e-06 * T2 + + 7.12164897e-10 * T3 - 5.39058198e-14 * T4 - 2.23247897e+04 * invT) * + 0.0161113617322936; + // species 48: CH3CHO + result += + y[48] * + (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * + 0.0226999296302181; + // species 49: HCCO + result += + y[49] * + (+5.91479333e+00 + 1.85704365e-03 * T - 4.33790033e-07 * T2 + + 5.16183362e-11 * T3 - 2.42953518e-15 * T4 + 1.93596301e+04 * invT) * + 0.0243730044602598; + // species 50: C3H8 + result += + y[50] * + (+1.40021346e+00 + 1.59210396e-02 * T - 5.22648800e-06 * T2 + + 9.35096698e-10 * T3 - 7.01941408e-14 * T4 - 1.45995041e+04 * invT) * + 0.0226772796335352; + // species 51: NC3H7 + result += + y[51] * + (+2.48159455e+00 + 1.34917714e-02 * T - 4.38665627e-06 * T2 + + 7.78662228e-10 * T3 - 5.80737956e-14 * T4 + 1.01221292e+04 * invT) * + 0.0232077792476038; + // species 52: H2CN + result += + y[52] * + (+2.29739405e+00 + 4.41286409e-03 * T - 1.46677958e-06 * T2 + + 2.65660790e-10 * T3 - 2.00773598e-14 * T4 + 2.76230474e+04 * invT) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += + y[54] * + (+4.91998559e+00 + 1.57566363e-02 * T - 5.29405750e-06 * T2 + + 9.66386190e-10 * T3 - 7.37886228e-14 * T4 - 8.25948108e+03 * invT) * + 0.0133178845872122; + // species 55: IC3H7 + result += + y[55] * + (+1.28792104e+00 + 1.44066043e-02 * T - 4.75428307e-06 * T2 + + 8.54158455e-10 * T3 - 6.43282574e-14 * T4 + 8.77362364e+03 * invT) * + 0.0232077792476038; + // species 56: C3H6 + result += + y[56] * + (+1.92108263e+00 + 1.21669730e-02 * T - 3.89236090e-06 * T2 + + 6.82361275e-10 * T3 - 5.04035646e-14 * T4 + 6.57712123e+02 * invT) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += + y[57] * + (+7.23126530e+00 + 1.38714905e-02 * T - 4.58652857e-06 * T2 + + 8.26921330e-10 * T3 - 6.25429360e-14 * T4 - 4.43242263e+02 * invT) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += + y[58] * + (+1.26078890e+01 + 1.46546117e-02 * T - 5.02802500e-06 * T2 + + 9.32796745e-10 * T3 - 7.21577874e-14 * T4 - 1.96011992e+04 * invT) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += + y[59] * + (+1.08162478e+01 + 7.13368325e-03 * T - 1.69111255e-06 * T2 + + 2.02972038e-10 * T3 - 9.65427784e-15 * T4 - 1.75002033e+04 * invT) * + 0.0136853197574961; + // species 60: C3KET13 + result += + y[60] * + (+8.58106638e+00 + 1.36571593e-02 * T - 4.65070170e-06 * T2 + + 8.57387890e-10 * T3 - 6.59742886e-14 * T4 - 3.47726042e+04 * invT) * + 0.0111014898199338; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + result += + y[53] * + (+6.21024884e-01 + 1.26465996e-02 * T - 5.34387297e-06 * T2 + + 1.22809228e-09 * T3 - 1.15993102e-13 * T4 - 1.01353860e+04 * invT) * + 0.0163826998689384; + } else { + // species 53: CH3NO2 + result += + y[53] * + (+8.37940446e+00 + 4.37911614e-03 * T - 1.02006561e-06 * T2 + + 1.20498338e-10 * T3 - 5.64953600e-15 * T4 - 1.29959359e+04 * invT) * + 0.0163826998689384; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + result += + y[42] * + (+4.99492822e+00 + 3.63752454e-03 * T - 7.22482247e-07 * T2 - + 2.31409260e-11 * T3 + 2.25293900e-14 * T4 - 7.59099666e+03 * invT) * + 0.0237885672145967; + } else { + // species 42: CH2CO + result += + y[42] * + (+6.36467030e+00 + 2.72893349e-03 * T - 6.14228587e-07 * T2 + + 7.08529465e-11 * T3 - 3.26597232e-15 * T4 - 8.24720912e+03 * invT) * + 0.0237885672145967; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + result += + y[36] * + (+2.88976454e+00 + 1.04732888e-02 * T - 5.83969240e-06 * T2 + + 1.81954947e-09 * T3 - 2.37824688e-13 * T4 + 6.12390620e+03 * invT) * + 0.0212616673399528; + } else { + // species 36: CH2O2H + result += + y[36] * + (+9.24697852e+00 + 2.30422771e-03 * T - 5.11671573e-07 * T2 + + 5.86087075e-11 * T3 - 2.69146212e-15 * T4 + 4.11529953e+03 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + result += + y[47] * + (+2.90353584e+00 + 8.86283540e-03 * T - 8.98749190e-07 * T2 - + 8.64576332e-10 * T3 + 2.50449568e-13 * T4 - 3.28930290e+03 * invT) * + 0.0221921395441735; + } else { + // species 47: C2H5O + result += + y[47] * + (+8.19120635e+00 + 5.51959930e-03 * T - 1.25090179e-06 * T2 + + 1.45068946e-10 * T3 - 6.71470292e-15 * T4 - 5.66847208e+03 * invT) * + 0.0221921395441735; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + hbms = result * RT; +} + +// get mean internal energy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +{ + amrex::Real result = 0; + amrex::Real uml[61]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // perform dot product + for (int id = 0; id < 61; ++id) { + result += x[id] * uml[id]; + } + + ubml = result * RT; +} + +// get mean internal energy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +{ + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; + + // species with no change across T + // species 0: HE + result += + y[0] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; + // species 2: H + result += + y[2] * (+1.50000000e+00 + 2.54736600e+04 * invT) * 0.9920634920634921; + // species 8: AR + result += + y[8] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 38: C2H5 + result += + y[38] * + (+3.99501831e+00 - 5.25272400e-03 * T + 2.02438278e-05 * T2 - + 1.68093239e-08 * T3 + 4.99768574e-12 * T4 + 1.26490872e+04 * invT) * + 0.0344091941366733; + } else { + // species 38: C2H5 + result += + y[38] * + (-2.10489358e+00 + 1.21755957e-02 * T - 4.65377173e-06 * T2 + + 9.74675742e-10 * T3 - 8.34570240e-14 * T4 + 1.35030749e+04 * invT) * + 0.0344091941366733; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += + y[1] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; + // species 3: O + result += + y[3] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+2.99198424e+00 - 1.20053327e-03 * T + 1.53888011e-06 * T2 - + 9.69790765e-10 * T3 + 2.72639004e-13 * T4 + 3.36889836e+03 * invT) * + 0.0587993179279120; + // species 5: H2O + result += + y[5] * + (+3.19863520e+00 - 1.01820085e-03 * T + 2.17344720e-06 * T2 - + 1.37198172e-09 * T3 + 3.54393600e-13 * T4 - 3.02937260e+04 * invT) * + 0.0555092978073827; + // species 6: O2 + result += + y[6] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; + // species 7: N2 + result += + y[7] * + (+2.53100528e+00 - 6.18304940e-05 * T - 1.67666478e-07 * T2 + + 6.08826530e-10 * T3 - 2.81762470e-13 * T4 - 1.04697628e+03 * invT) * + 0.0356964374955379; + // species 9: H2O2 + result += + y[9] * + (+3.31515149e+00 - 4.23695311e-04 * T + 5.88014410e-06 * T2 - + 5.66907360e-09 * T3 + 1.81790032e-12 * T4 - 1.77067437e+04 * invT) * + 0.0293996589639560; + // species 10: HO2 + result += + y[10] * + (+3.30179807e+00 - 2.37456049e-03 * T + 7.05276350e-06 * T2 - + 6.06909785e-09 * T3 + 1.85845045e-12 * T4 + 2.64018485e+02 * invT) * + 0.0302975216627280; + // species 11: NH3 + result += + y[11] * + (+1.20435200e+00 + 5.05738000e-03 * T - 4.88421667e-06 * T2 + + 3.61808750e-09 * T3 - 1.06570180e-12 * T4 - 6.52548800e+03 * invT) * + 0.0587164582232400; + // species 12: NH2 + result += + y[12] * + (+2.97883538e+00 - 2.56944044e-04 * T + 8.94787187e-07 * T2 - + 2.29708150e-10 * T3 - 1.96450230e-14 * T4 + 2.12486673e+04 * invT) * + 0.0624102852150034; + // species 13: NO2 + result += + y[13] * + (+2.39100918e+00 + 1.31224174e-03 * T + 1.69930102e-06 * T2 - + 1.90530123e-09 * T3 + 5.59920270e-13 * T4 + 2.78130679e+03 * invT) * + 0.0217367677426367; + // species 14: HONO + result += + y[14] * + (+2.49106617e+00 + 3.40558437e-03 * T - 4.36477067e-07 * T2 - + 5.85493010e-10 * T3 + 2.37863070e-13 * T4 - 1.05722865e+04 * invT) * + 0.0212707123561568; + // species 15: NH + result += + y[15] * + (+2.44697209e+00 + 2.78923909e-04 * T - 6.67631200e-07 * T2 + + 7.14882305e-10 * T3 - 2.24868568e-13 * T4 + 4.17899268e+04 * invT) * + 0.0666000666000666; + // species 16: N + result += + y[16] * + (+1.49976643e+00 + 2.51074797e-07 * T + 6.43637370e-10 * T2 - + 1.23658157e-12 * T3 + 5.48179012e-16 * T4 + 5.60760710e+04 * invT) * + 0.0713928749910759; + // species 17: HNO + result += + y[17] * + (+3.51988078e+00 - 2.71253811e-03 * T + 5.67465453e-06 * T2 - + 3.71770430e-09 * T3 + 8.89526996e-13 * T4 + 1.17637925e+04 * invT) * + 0.0322435029341588; + // species 18: NO + result += + y[18] * + (+3.15036687e+00 - 2.04445004e-03 * T + 3.12690575e-06 * T2 - + 1.87727225e-09 * T3 + 4.23485596e-13 * T4 + 9.77018679e+03 * invT) * + 0.0333266679997334; + // species 19: H2NO + result += + y[19] * + (+2.93370869e+00 + 1.10587802e-03 * T + 1.95406734e-06 * T2 - + 1.68232944e-09 * T3 + 4.35672342e-13 * T4 + 6.59507215e+03 * invT) * + 0.0312285303853601; + // species 20: NNH + result += + y[20] * + (+3.25474632e+00 - 1.72549149e-03 * T + 4.59295663e-06 * T2 - + 3.33159360e-09 * T3 + 8.82046794e-13 * T4 + 2.88323793e+04 * invT) * + 0.0344566191165323; + // species 21: N2O + result += + y[21] * + (+1.49126356e+00 + 4.58112488e-03 * T - 2.74949284e-06 * T2 + + 9.58224143e-10 * T3 - 1.43892357e-13 * T4 + 8.84938621e+03 * invT) * + 0.0227205598345943; + // species 22: N2H2 + result += + y[22] * + (+3.06590870e+00 - 2.17012209e-03 * T + 7.10834387e-06 * T2 - + 4.92099700e-09 * T3 + 1.19371034e-12 * T4 + 2.32953530e+04 * invT) * + 0.0333000333000333; + // species 23: N2H3 + result += + y[23] * + (+2.80271862e+00 + 2.76382070e-03 * T + 2.28286674e-07 * T2 - + 5.00741233e-10 * T3 + 1.24289148e-13 * T4 + 2.57522809e+04 * invT) * + 0.0322185707842000; + // species 24: N2H4 + result += + y[24] * + (-5.74570550e-02 + 1.06744135e-02 * T - 6.29019620e-06 * T2 + + 2.52407718e-09 * T3 - 4.61992584e-13 * T4 + 1.09652651e+04 * invT) * + 0.0312051426075017; + // species 25: CO2 + result += + y[25] * + (+1.35681300e+00 + 4.49206495e-03 * T - 2.37402107e-06 * T2 + + 6.14325200e-10 * T3 - 2.85770960e-14 * T4 - 4.83719710e+04 * invT) * + 0.0227226249176305; + // species 26: CO + result += + y[26] * + (+2.57953350e+00 - 3.05176845e-04 * T + 3.38938100e-07 * T2 + + 2.26751465e-10 * T3 - 1.80884898e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; + // species 27: CH4 + result += + y[27] * + (+4.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * + 0.0623324814560868; + // species 28: CH3 + result += + y[28] * + (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * + 0.0665114732291320; + // species 29: CH3O2 + result += + y[29] * + (+4.52804580e+00 - 4.38695335e-03 * T + 1.78666533e-05 * T2 - + 1.55592640e-08 * T3 + 4.70940998e-12 * T4 - 1.16495256e+02 * invT) * + 0.0212616673399528; + // species 30: CH3O2H + result += + y[30] * + (+3.65854273e+00 + 1.55326824e-04 * T + 1.41905987e-05 * T2 - + 1.41191937e-08 * T3 + 4.52902678e-12 * T4 - 1.70148766e+04 * invT) * + 0.0208155533814866; + // species 31: CH2 + result += + y[31] * + (+2.71757846e+00 + 6.36956300e-04 * T + 7.24490837e-07 * T2 - + 8.72146250e-10 * T3 + 3.30417732e-13 * T4 + 4.58723866e+04 * invT) * + 0.0712910814857061; + // species 32: HCO + result += + y[32] * + (+3.23754610e+00 - 1.66037629e-03 * T + 4.66767547e-06 * T2 - + 3.35599987e-09 * T3 + 8.74832416e-13 * T4 + 3.87241185e+03 * invT) * + 0.0344613688055690; + // species 33: CH2O + result += + y[33] * + (+3.79372312e+00 - 4.95416661e-03 * T + 1.24406663e-05 * T2 - + 9.48213092e-09 * T3 + 2.63545282e-12 * T4 - 1.43791953e+04 * invT) * + 0.0333044694598015; + // species 34: C2H4 + result += + y[34] * + (+3.24760731e+00 - 4.96347434e-03 * T + 2.04463377e-05 * T2 - + 1.81607807e-08 * T3 + 5.61570916e-12 * T4 + 5.01597556e+03 * invT) * + 0.0356455407428531; + // species 35: CH3O + result += + y[35] * + (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * + 0.0322227234645872; + // species 37: CH3OH + result += + y[37] * + (+4.65851051e+00 - 8.14917095e-03 * T + 2.30646052e-05 * T2 - + 1.89593232e-08 * T3 + 5.60855100e-12 * T4 - 2.56119736e+04 * invT) * + 0.0312090381374446; + // species 39: C2H6 + result += + y[39] * + (+3.29142572e+00 - 2.75077450e-03 * T + 1.99812819e-05 * T2 - + 1.77116617e-08 * T3 + 5.37371672e-12 * T4 - 1.15222056e+04 * invT) * + 0.0332557366145660; + // species 40: C2H3 + result += + y[40] * + (+2.14512897e+00 + 1.14152787e-03 * T + 7.93071367e-06 * T2 - + 8.44037115e-09 * T3 + 2.81299584e-12 * T4 + 3.45668480e+04 * invT) * + 0.0369740442209569; + // species 41: CH2CHO + result += + y[41] * + (-1.36889960e-02 + 1.12460108e-02 * T - 5.49376453e-06 * T2 + + 1.46654310e-09 * T3 - 1.36310229e-13 * T4 + 1.07163704e+03 * invT) * + 0.0232315019165989; + // species 43: C2H2 + result += + y[43] * + (-1.91320318e-01 + 1.16807881e-02 * T - 1.18390745e-05 * T2 + + 7.00382395e-09 * T3 - 1.70015033e-12 * T4 + 2.64289808e+04 * invT) * + 0.0384054074813734; + // species 44: CH2OH + result += + y[44] * + (+3.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - + 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - 3.50072890e+03 * invT) * + 0.0322227234645872; + // species 45: C2H5O2 + result += + y[45] * + (+4.41024375e+00 - 3.46971012e-04 * T + 2.11778813e-05 * T2 - + 2.09460260e-08 * T3 + 6.71735992e-12 * T4 - 4.81407036e+03 * invT) * + 0.0163773337700622; + // species 46: C2H5O2H + result += + y[46] * + (+4.06694698e+00 + 3.76503836e-03 * T + 1.60994447e-05 * T2 - + 1.74065066e-08 * T3 + 5.72743834e-12 * T4 - 2.15982512e+04 * invT) * + 0.0161113617322936; + // species 48: CH3CHO + result += + y[48] * + (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * + 0.0226999296302181; + // species 49: HCCO + result += + y[49] * + (+8.76079690e-01 + 1.10602709e-02 * T - 1.19623108e-05 * T2 + + 7.63506352e-09 * T3 - 2.02562138e-12 * T4 + 2.01633840e+04 * invT) * + 0.0243730044602598; + // species 50: C3H8 + result += + y[50] * + (+3.40544497e+00 + 7.49414715e-04 * T + 2.27242228e-05 * T2 - + 2.18379683e-08 * T3 + 6.84543510e-12 * T4 - 1.45263856e+04 * invT) * + 0.0226772796335352; + // species 51: NC3H7 + result += + y[51] * + (+3.17115101e+00 + 1.75782327e-03 * T + 1.91774200e-05 * T2 - + 1.92329869e-08 * T3 + 6.16846776e-12 * T4 + 1.03875523e+04 * invT) * + 0.0232077792476038; + // species 52: H2CN + result += + y[52] * + (+1.85393737e+00 + 2.46145239e-03 * T + 1.32295719e-06 * T2 - + 1.54837012e-09 * T3 + 4.26561330e-13 * T4 + 2.75955712e+04 * invT) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += + y[54] * + (+4.47042383e+00 + 4.01862896e-03 * T + 2.07789779e-05 * T2 - + 2.17351114e-08 * T3 + 7.02870348e-12 * T4 - 7.54594190e+03 * invT) * + 0.0133178845872122; + // species 55: IC3H7 + result += + y[55] * + (+5.26934547e+00 - 6.02305200e-03 * T + 3.01383034e-05 * T2 - + 2.64653625e-08 * T3 + 8.03131422e-12 * T4 + 8.55314750e+03 * invT) * + 0.0232077792476038; + // species 56: C3H6 + result += + y[56] * + (+3.31009158e+00 - 5.35159220e-04 * T + 1.97990767e-05 * T2 - + 1.86777980e-08 * T3 + 5.82591238e-12 * T4 + 7.63241094e+02 * invT) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += + y[57] * + (+4.50078943e+00 + 7.52499625e-03 * T + 1.51381738e-05 * T2 - + 1.81403913e-08 * T3 + 6.16117866e-12 * T4 + 6.52616591e+02 * invT) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += + y[58] * + (+6.24781475e+00 + 1.64464220e-02 * T + 4.34986363e-06 * T2 - + 1.09095366e-08 * T3 + 4.13026640e-12 * T4 - 1.77709148e+04 * invT) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += + y[59] * + (-1.50083807e+00 + 2.59934040e-02 * T - 2.25631831e-05 * T2 + + 1.45321964e-08 * T3 - 4.23026272e-12 * T4 - 1.42793836e+04 * invT) * + 0.0136853197574961; + // species 60: C3KET13 + result += + y[60] * + (+6.59820874e+00 + 1.15312092e-02 * T + 2.30280223e-06 * T2 - + 5.58394255e-09 * T3 + 1.96193927e-12 * T4 - 3.42038835e+04 * invT) * + 0.0111014898199338; + } else { + // species 1: H2 + result += + y[1] * + (+1.93286575e+00 + 4.13304013e-04 * T - 4.88007880e-08 * T2 + + 3.85251035e-12 * T3 - 1.37760960e-16 * T4 - 8.13065581e+02 * invT) * + 0.4960317460317460; + // species 3: O + result += + y[3] * + (+1.54363697e+00 - 1.36581243e-05 * T - 1.39676507e-09 * T2 + + 1.23870461e-12 * T3 - 9.59107388e-17 * T4 + 2.92260120e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+1.83853033e+00 + 5.53706445e-04 * T - 9.80000697e-08 * T2 + + 1.05174682e-11 * T3 - 4.84579780e-16 * T4 + 3.69780808e+03 * invT) * + 0.0587993179279120; + // species 5: H2O + result += + y[5] * + (+1.67703890e+00 + 1.48659080e-03 * T - 2.57922963e-07 * T2 + + 2.36083785e-11 * T3 - 8.53799820e-16 * T4 - 2.98858940e+04 * invT) * + 0.0555092978073827; + // species 6: O2 + result += + y[6] * + (+2.66096065e+00 + 3.28182906e-04 * T - 4.70498757e-08 * T2 + + 5.14494837e-12 * T3 - 2.59826872e-16 * T4 - 1.21597718e+03 * invT) * + 0.0312519532470779; + // species 7: N2 + result += + y[7] * + (+1.95257637e+00 + 6.98450200e-04 * T - 1.64210534e-07 * T2 + + 1.96502549e-11 * T3 - 9.21510408e-16 * T4 - 9.23948688e+02 * invT) * + 0.0356964374955379; + // species 9: H2O2 + result += + y[9] * + (+3.57977305e+00 + 2.02663002e-03 * T - 4.32815767e-07 * T2 + + 4.95528500e-11 * T3 - 2.27937584e-15 * T4 - 1.80071775e+04 * invT) * + 0.0293996589639560; + // species 10: HO2 + result += + y[10] * + (+3.17228741e+00 + 9.40588135e-04 * T - 1.15425762e-07 * T2 + + 4.86643873e-12 * T3 + 3.52513810e-17 * T4 + 3.10206839e+01 * invT) * + 0.0302975216627280; + // species 11: NH3 + result += + y[11] * + (+1.46190400e+00 + 3.02958300e-03 * T - 6.68325667e-07 * T2 + + 7.84000750e-11 * T3 - 3.87663400e-15 * T4 - 6.49327000e+03 * invT) * + 0.0587164582232400; + // species 12: NH2 + result += + y[12] * + (+1.62839610e+00 + 1.72189944e-03 * T - 3.62021217e-07 * T2 + + 3.76785095e-11 * T3 - 9.18846560e-16 * T4 + 2.15909586e+04 * invT) * + 0.0624102852150034; + // species 13: NO2 + result += + y[13] * + (+2.65239279e+00 + 2.35816155e-03 * T - 9.15305827e-07 * T2 + + 1.86345709e-10 * T3 - 1.52778222e-14 * T4 + 2.57216137e+03 * invT) * + 0.0217367677426367; + // species 14: HONO + result += + y[14] * + (+3.19966671e+00 + 2.97108669e-03 * T - 9.84682780e-07 * T2 + + 1.79961547e-10 * T3 - 1.34981812e-14 * T4 - 1.08122769e+04 * invT) * + 0.0212707123561568; + // species 15: NH + result += + y[15] * + (+1.95100955e+00 + 4.54997219e-04 * T - 2.78527480e-08 * T2 - + 1.29328007e-11 * T3 + 2.27962872e-15 * T4 + 4.19707045e+04 * invT) * + 0.0666000666000666; + // species 16: N + result += + y[16] * + (+1.41604245e+00 + 8.73318830e-05 * T - 3.96215207e-08 * T2 + + 7.54625135e-12 * T3 - 4.06520318e-16 * T4 + 5.61051512e+04 * invT) * + 0.0713928749910759; + // species 17: HNO + result += + y[17] * + (+1.58819802e+00 + 2.43854411e-03 * T - 7.64144383e-07 * T2 + + 1.45553507e-10 * T3 - 1.18962349e-14 * T4 + 1.20213574e+04 * invT) * + 0.0322435029341588; + // species 18: NO + result += + y[18] * + (+1.79462839e+00 + 1.06130293e-03 * T - 3.73123237e-07 * T2 + + 6.98802545e-11 * T3 - 5.37250726e-15 * T4 + 1.00019069e+04 * invT) * + 0.0333266679997334; + // species 19: H2NO + result += + y[19] * + (+2.36485636e+00 + 3.06653716e-03 * T - 8.29546287e-07 * T2 + + 1.20954617e-10 * T3 - 7.27991872e-15 * T4 + 6.62654717e+03 * invT) * + 0.0312285303853601; + // species 20: NNH + result += + y[20] * + (+2.42744423e+00 + 1.61647617e-03 * T - 3.90987663e-07 * T2 + + 4.76270890e-11 * T3 - 2.28983012e-15 * T4 + 2.88067740e+04 * invT) * + 0.0344566191165323; + // species 21: N2O + result += + y[21] * + (+2.61316907e+00 + 2.57985233e-03 * T - 9.90758750e-07 * T2 + + 2.00126325e-10 * T3 - 1.65266390e-14 * T4 + 8.60075126e+03 * invT) * + 0.0227205598345943; + // species 22: N2H2 + result += + y[22] * + (+5.33408910e-01 + 4.66017152e-03 * T - 1.48724376e-06 * T2 + + 2.59443835e-10 * T3 - 1.89072250e-14 * T4 + 2.36253236e+04 * invT) * + 0.0333000333000333; + // species 23: N2H3 + result += + y[23] * + (+2.20302281e+00 + 3.99581478e-03 * T - 1.03630985e-06 * T2 + + 1.47858255e-10 * T3 - 8.69099418e-15 * T4 + 2.58689598e+04 * invT) * + 0.0322185707842000; + // species 24: N2H4 + result += + y[24] * + (+2.21893892e+00 + 6.16020640e-03 * T - 1.81457383e-06 * T2 + + 3.05558375e-10 * T3 - 2.21473040e-14 * T4 + 1.05061274e+04 * invT) * + 0.0312051426075017; + // species 25: CO2 + result += + y[25] * + (+3.63651110e+00 + 1.37072845e-03 * T - 3.31965863e-07 * T2 + + 4.00966650e-11 * T3 - 1.83239714e-15 * T4 - 4.90249040e+04 * invT) * + 0.0227226249176305; + // species 26: CO + result += + y[26] * + (+2.04848590e+00 + 6.75864050e-04 * T - 1.61931350e-07 * T2 + + 1.97134110e-11 * T3 - 9.39614920e-16 * T4 - 1.42661170e+04 * invT) * + 0.0357015351660121; + // species 27: CH4 + result += + y[27] * + (+6.53262260e-01 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * + 0.0623324814560868; + // species 28: CH3 + result += + y[28] * + (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * + 0.0665114732291320; + // species 29: CH3O2 + result += + y[29] * + (+2.06355808e+00 + 7.07012855e-03 * T - 2.36573209e-06 * T2 + + 4.30311830e-10 * T3 - 3.27546378e-14 * T4 - 1.24115232e+02 * invT) * + 0.0212616673399528; + // species 30: CH3O2H + result += + y[30] * + (+3.20735213e+00 + 7.75473300e-03 * T - 2.55643193e-06 * T2 + + 4.58580405e-10 * T3 - 3.44984236e-14 * T4 - 1.74303104e+04 * invT) * + 0.0208155533814866; + // species 31: CH2 + result += + y[31] * + (+2.14631886e+00 + 1.51835629e-03 * T - 3.32158146e-07 * T2 + + 3.76208950e-11 * T3 - 1.71467103e-15 * T4 + 4.60412605e+04 * invT) * + 0.0712910814857061; + // species 32: HCO + result += + y[32] * + (+2.92001542e+00 + 1.26139662e-03 * T - 2.23668055e-07 * T2 + + 2.64039870e-11 * T3 - 1.48759652e-15 * T4 + 3.65342928e+03 * invT) * + 0.0344613688055690; + // species 33: CH2O + result += + y[33] * + (+2.16952665e+00 + 3.09660280e-03 * T - 7.50187887e-07 * T2 + + 9.14939150e-11 * T3 - 4.40298916e-15 * T4 - 1.45486831e+04 * invT) * + 0.0333044694598015; + // species 34: C2H4 + result += + y[34] * + (+6.08646930e-01 + 7.53045170e-03 * T - 2.34471834e-06 * T2 + + 4.01183635e-10 * T3 - 2.90070414e-14 * T4 + 5.03481778e+03 * invT) * + 0.0356455407428531; + // species 35: CH3O + result += + y[35] * + (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * + 0.0322227234645872; + // species 37: CH3OH + result += + y[37] * + (+2.52726795e+00 + 5.15893915e-03 * T - 1.20964315e-06 * T2 + + 1.44362004e-10 * T3 - 6.84365264e-15 * T4 - 2.60028834e+04 * invT) * + 0.0312090381374446; + // species 39: C2H6 + result += + y[39] * + (+3.04666411e+00 + 7.67694010e-03 * T - 1.82346495e-06 * T2 + + 2.19456636e-10 * T3 - 1.04633506e-14 * T4 - 1.24473499e+04 * invT) * + 0.0332557366145660; + // species 40: C2H3 + result += + y[40] * + (+1.94703852e+00 + 5.18868660e-03 * T - 1.59377799e-06 * T2 + + 2.69239020e-10 * T3 - 1.92426987e-14 * T4 + 3.43648997e+04 * invT) * + 0.0369740442209569; + // species 41: CH2CHO + result += + y[41] * + (+2.63026330e+00 + 7.06197020e-03 * T - 2.38826049e-06 * T2 + + 4.40657510e-10 * T3 - 3.40783992e-14 * T4 + 4.29875072e+02 * invT) * + 0.0232315019165989; + // species 43: C2H2 + result += + y[43] * + (+3.65878489e+00 + 2.44198333e-03 * T - 5.36096293e-07 * T2 + + 6.17436360e-11 * T3 - 2.77211918e-15 * T4 + 2.57594042e+04 * invT) * + 0.0384054074813734; + // species 44: CH2OH + result += + y[44] * + (+4.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + + 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - 4.03409640e+03 * invT) * + 0.0322227234645872; + // species 45: C2H5O2 + result += + y[45] * + (+3.70243558e+00 + 1.09799290e-02 * T - 3.67779113e-06 * T2 + + 6.69727603e-10 * T3 - 5.10378282e-14 * T4 - 5.42484554e+03 * invT) * + 0.0163773337700622; + // species 46: C2H5O2H + result += + y[46] * + (+4.36989360e+00 + 1.18947438e-02 * T - 3.94399623e-06 * T2 + + 7.12164897e-10 * T3 - 5.39058198e-14 * T4 - 2.23247897e+04 * invT) * + 0.0161113617322936; + // species 48: CH3CHO + result += + y[48] * + (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * + 0.0226999296302181; + // species 49: HCCO + result += + y[49] * + (+4.91479333e+00 + 1.85704365e-03 * T - 4.33790033e-07 * T2 + + 5.16183362e-11 * T3 - 2.42953518e-15 * T4 + 1.93596301e+04 * invT) * + 0.0243730044602598; + // species 50: C3H8 + result += + y[50] * + (+4.00213460e-01 + 1.59210396e-02 * T - 5.22648800e-06 * T2 + + 9.35096698e-10 * T3 - 7.01941408e-14 * T4 - 1.45995041e+04 * invT) * + 0.0226772796335352; + // species 51: NC3H7 + result += + y[51] * + (+1.48159455e+00 + 1.34917714e-02 * T - 4.38665627e-06 * T2 + + 7.78662228e-10 * T3 - 5.80737956e-14 * T4 + 1.01221292e+04 * invT) * + 0.0232077792476038; + // species 52: H2CN + result += + y[52] * + (+1.29739405e+00 + 4.41286409e-03 * T - 1.46677958e-06 * T2 + + 2.65660790e-10 * T3 - 2.00773598e-14 * T4 + 2.76230474e+04 * invT) * + 0.0356709709638296; + // species 54: NC3H7O2 + result += + y[54] * + (+3.91998559e+00 + 1.57566363e-02 * T - 5.29405750e-06 * T2 + + 9.66386190e-10 * T3 - 7.37886228e-14 * T4 - 8.25948108e+03 * invT) * + 0.0133178845872122; + // species 55: IC3H7 + result += + y[55] * + (+2.87921040e-01 + 1.44066043e-02 * T - 4.75428307e-06 * T2 + + 8.54158455e-10 * T3 - 6.43282574e-14 * T4 + 8.77362364e+03 * invT) * + 0.0232077792476038; + // species 56: C3H6 + result += + y[56] * + (+9.21082630e-01 + 1.21669730e-02 * T - 3.89236090e-06 * T2 + + 6.82361275e-10 * T3 - 5.04035646e-14 * T4 + 6.57712123e+02 * invT) * + 0.0237636938285687; + // species 57: C3H6OOH1-3 + result += + y[57] * + (+6.23126530e+00 + 1.38714905e-02 * T - 4.58652857e-06 * T2 + + 8.26921330e-10 * T3 - 6.25429360e-14 * T4 - 4.43242263e+02 * invT) * + 0.0133178845872122; + // species 58: C3H6OOH1-3O2 + result += + y[58] * + (+1.16078890e+01 + 1.46546117e-02 * T - 5.02802500e-06 * T2 + + 9.32796745e-10 * T3 - 7.21577874e-14 * T4 - 1.96011992e+04 * invT) * + 0.0093383760564038; + // species 59: OCHCH2CH2O + result += + y[59] * + (+9.81624780e+00 + 7.13368325e-03 * T - 1.69111255e-06 * T2 + + 2.02972038e-10 * T3 - 9.65427784e-15 * T4 - 1.75002033e+04 * invT) * + 0.0136853197574961; + // species 60: C3KET13 + result += + y[60] * + (+7.58106638e+00 + 1.36571593e-02 * T - 4.65070170e-06 * T2 + + 8.57387890e-10 * T3 - 6.59742886e-14 * T4 - 3.47726042e+04 * invT) * + 0.0111014898199338; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 53: CH3NO2 + result += + y[53] * + (-3.78975116e-01 + 1.26465996e-02 * T - 5.34387297e-06 * T2 + + 1.22809228e-09 * T3 - 1.15993102e-13 * T4 - 1.01353860e+04 * invT) * + 0.0163826998689384; + } else { + // species 53: CH3NO2 + result += + y[53] * + (+7.37940446e+00 + 4.37911614e-03 * T - 1.02006561e-06 * T2 + + 1.20498338e-10 * T3 - 5.64953600e-15 * T4 - 1.29959359e+04 * invT) * + 0.0163826998689384; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 42: CH2CO + result += + y[42] * + (+3.99492822e+00 + 3.63752454e-03 * T - 7.22482247e-07 * T2 - + 2.31409260e-11 * T3 + 2.25293900e-14 * T4 - 7.59099666e+03 * invT) * + 0.0237885672145967; + } else { + // species 42: CH2CO + result += + y[42] * + (+5.36467030e+00 + 2.72893349e-03 * T - 6.14228587e-07 * T2 + + 7.08529465e-11 * T3 - 3.26597232e-15 * T4 - 8.24720912e+03 * invT) * + 0.0237885672145967; + } + + // species with midpoint at T=1410 kelvin + if (T < 1410) { + // species 36: CH2O2H + result += + y[36] * + (+1.88976454e+00 + 1.04732888e-02 * T - 5.83969240e-06 * T2 + + 1.81954947e-09 * T3 - 2.37824688e-13 * T4 + 6.12390620e+03 * invT) * + 0.0212616673399528; + } else { + // species 36: CH2O2H + result += + y[36] * + (+8.24697852e+00 + 2.30422771e-03 * T - 5.11671573e-07 * T2 + + 5.86087075e-11 * T3 - 2.69146212e-15 * T4 + 4.11529953e+03 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1467 kelvin + if (T < 1467) { + // species 47: C2H5O + result += + y[47] * + (+1.90353584e+00 + 8.86283540e-03 * T - 8.98749190e-07 * T2 - + 8.64576332e-10 * T3 + 2.50449568e-13 * T4 - 3.28930290e+03 * invT) * + 0.0221921395441735; + } else { + // species 47: C2H5O + result += + y[47] * + (+7.19120635e+00 + 5.51959930e-03 * T - 1.25090179e-06 * T2 + + 1.45068946e-10 * T3 - 6.71470292e-15 * T4 - 5.66847208e+03 * invT) * + 0.0221921395441735; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[61]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 61; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[61]; // temporary storage + amrex::Real x[61]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 61; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (4.0026020000000004e+00 * YOW); + x[1] = y[1] / (2.0160000000000000e+00 * YOW); + x[2] = y[2] / (1.0080000000000000e+00 * YOW); + x[3] = y[3] / (1.5999000000000001e+01 * YOW); + x[4] = y[4] / (1.7007000000000001e+01 * YOW); + x[5] = y[5] / (1.8015000000000001e+01 * YOW); + x[6] = y[6] / (3.1998000000000001e+01 * YOW); + x[7] = y[7] / (2.8013999999999999e+01 * YOW); + x[8] = y[8] / (3.9950000000000003e+01 * YOW); + x[9] = y[9] / (3.4014000000000003e+01 * YOW); + x[10] = y[10] / (3.3006000000000000e+01 * YOW); + x[11] = y[11] / (1.7030999999999999e+01 * YOW); + x[12] = y[12] / (1.6023000000000000e+01 * YOW); + x[13] = y[13] / (4.6005000000000003e+01 * YOW); + x[14] = y[14] / (4.7013000000000005e+01 * YOW); + x[15] = y[15] / (1.5015000000000001e+01 * YOW); + x[16] = y[16] / (1.4007000000000000e+01 * YOW); + x[17] = y[17] / (3.1014000000000003e+01 * YOW); + x[18] = y[18] / (3.0006000000000000e+01 * YOW); + x[19] = y[19] / (3.2021999999999998e+01 * YOW); + x[20] = y[20] / (2.9021999999999998e+01 * YOW); + x[21] = y[21] / (4.4012999999999998e+01 * YOW); + x[22] = y[22] / (3.0030000000000001e+01 * YOW); + x[23] = y[23] / (3.1038000000000000e+01 * YOW); + x[24] = y[24] / (3.2045999999999999e+01 * YOW); + x[25] = y[25] / (4.4009000000000000e+01 * YOW); + x[26] = y[26] / (2.8009999999999998e+01 * YOW); + x[27] = y[27] / (1.6042999999999999e+01 * YOW); + x[28] = y[28] / (1.5035000000000000e+01 * YOW); + x[29] = y[29] / (4.7033000000000001e+01 * YOW); + x[30] = y[30] / (4.8040999999999997e+01 * YOW); + x[31] = y[31] / (1.4026999999999999e+01 * YOW); + x[32] = y[32] / (2.9018000000000001e+01 * YOW); + x[33] = y[33] / (3.0026000000000000e+01 * YOW); + x[34] = y[34] / (2.8053999999999998e+01 * YOW); + x[35] = y[35] / (3.1033999999999999e+01 * YOW); + x[36] = y[36] / (4.7033000000000001e+01 * YOW); + x[37] = y[37] / (3.2042000000000002e+01 * YOW); + x[38] = y[38] / (2.9061999999999998e+01 * YOW); + x[39] = y[39] / (3.0070000000000000e+01 * YOW); + x[40] = y[40] / (2.7045999999999999e+01 * YOW); + x[41] = y[41] / (4.3045000000000002e+01 * YOW); + x[42] = y[42] / (4.2036999999999999e+01 * YOW); + x[43] = y[43] / (2.6037999999999997e+01 * YOW); + x[44] = y[44] / (3.1033999999999999e+01 * YOW); + x[45] = y[45] / (6.1060000000000002e+01 * YOW); + x[46] = y[46] / (6.2067999999999998e+01 * YOW); + x[47] = y[47] / (4.5061000000000000e+01 * YOW); + x[48] = y[48] / (4.4052999999999997e+01 * YOW); + x[49] = y[49] / (4.1028999999999996e+01 * YOW); + x[50] = y[50] / (4.4097000000000001e+01 * YOW); + x[51] = y[51] / (4.3088999999999999e+01 * YOW); + x[52] = y[52] / (2.8033999999999999e+01 * YOW); + x[53] = y[53] / (6.1040000000000006e+01 * YOW); + x[54] = y[54] / (7.5087000000000003e+01 * YOW); + x[55] = y[55] / (4.3088999999999999e+01 * YOW); + x[56] = y[56] / (4.2081000000000003e+01 * YOW); + x[57] = y[57] / (7.5087000000000003e+01 * YOW); + x[58] = y[58] / (1.0708500000000001e+02 * YOW); + x[59] = y[59] / (7.3070999999999998e+01 * YOW); + x[60] = y[60] / (9.0078000000000003e+01 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 61; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 4.0026020000000004e+00; // HE + XW += x[1] * 2.0160000000000000e+00; // H2 + XW += x[2] * 1.0080000000000000e+00; // H + XW += x[3] * 1.5999000000000001e+01; // O + XW += x[4] * 1.7007000000000001e+01; // OH + XW += x[5] * 1.8015000000000001e+01; // H2O + XW += x[6] * 3.1998000000000001e+01; // O2 + XW += x[7] * 2.8013999999999999e+01; // N2 + XW += x[8] * 3.9950000000000003e+01; // AR + XW += x[9] * 3.4014000000000003e+01; // H2O2 + XW += x[10] * 3.3006000000000000e+01; // HO2 + XW += x[11] * 1.7030999999999999e+01; // NH3 + XW += x[12] * 1.6023000000000000e+01; // NH2 + XW += x[13] * 4.6005000000000003e+01; // NO2 + XW += x[14] * 4.7013000000000005e+01; // HONO + XW += x[15] * 1.5015000000000001e+01; // NH + XW += x[16] * 1.4007000000000000e+01; // N + XW += x[17] * 3.1014000000000003e+01; // HNO + XW += x[18] * 3.0006000000000000e+01; // NO + XW += x[19] * 3.2021999999999998e+01; // H2NO + XW += x[20] * 2.9021999999999998e+01; // NNH + XW += x[21] * 4.4012999999999998e+01; // N2O + XW += x[22] * 3.0030000000000001e+01; // N2H2 + XW += x[23] * 3.1038000000000000e+01; // N2H3 + XW += x[24] * 3.2045999999999999e+01; // N2H4 + XW += x[25] * 4.4009000000000000e+01; // CO2 + XW += x[26] * 2.8009999999999998e+01; // CO + XW += x[27] * 1.6042999999999999e+01; // CH4 + XW += x[28] * 1.5035000000000000e+01; // CH3 + XW += x[29] * 4.7033000000000001e+01; // CH3O2 + XW += x[30] * 4.8040999999999997e+01; // CH3O2H + XW += x[31] * 1.4026999999999999e+01; // CH2 + XW += x[32] * 2.9018000000000001e+01; // HCO + XW += x[33] * 3.0026000000000000e+01; // CH2O + XW += x[34] * 2.8053999999999998e+01; // C2H4 + XW += x[35] * 3.1033999999999999e+01; // CH3O + XW += x[36] * 4.7033000000000001e+01; // CH2O2H + XW += x[37] * 3.2042000000000002e+01; // CH3OH + XW += x[38] * 2.9061999999999998e+01; // C2H5 + XW += x[39] * 3.0070000000000000e+01; // C2H6 + XW += x[40] * 2.7045999999999999e+01; // C2H3 + XW += x[41] * 4.3045000000000002e+01; // CH2CHO + XW += x[42] * 4.2036999999999999e+01; // CH2CO + XW += x[43] * 2.6037999999999997e+01; // C2H2 + XW += x[44] * 3.1033999999999999e+01; // CH2OH + XW += x[45] * 6.1060000000000002e+01; // C2H5O2 + XW += x[46] * 6.2067999999999998e+01; // C2H5O2H + XW += x[47] * 4.5061000000000000e+01; // C2H5O + XW += x[48] * 4.4052999999999997e+01; // CH3CHO + XW += x[49] * 4.1028999999999996e+01; // HCCO + XW += x[50] * 4.4097000000000001e+01; // C3H8 + XW += x[51] * 4.3088999999999999e+01; // NC3H7 + XW += x[52] * 2.8033999999999999e+01; // H2CN + XW += x[53] * 6.1040000000000006e+01; // CH3NO2 + XW += x[54] * 7.5087000000000003e+01; // NC3H7O2 + XW += x[55] * 4.3088999999999999e+01; // IC3H7 + XW += x[56] * 4.2081000000000003e+01; // C3H6 + XW += x[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + XW += x[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + XW += x[59] * 7.3070999999999998e+01; // OCHCH2CH2O + XW += x[60] * 9.0078000000000003e+01; // C3KET13 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 61; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 4.0026020000000004e+00; // HE + W += c[1] * 2.0160000000000000e+00; // H2 + W += c[2] * 1.0080000000000000e+00; // H + W += c[3] * 1.5999000000000001e+01; // O + W += c[4] * 1.7007000000000001e+01; // OH + W += c[5] * 1.8015000000000001e+01; // H2O + W += c[6] * 3.1998000000000001e+01; // O2 + W += c[7] * 2.8013999999999999e+01; // N2 + W += c[8] * 3.9950000000000003e+01; // AR + W += c[9] * 3.4014000000000003e+01; // H2O2 + W += c[10] * 3.3006000000000000e+01; // HO2 + W += c[11] * 1.7030999999999999e+01; // NH3 + W += c[12] * 1.6023000000000000e+01; // NH2 + W += c[13] * 4.6005000000000003e+01; // NO2 + W += c[14] * 4.7013000000000005e+01; // HONO + W += c[15] * 1.5015000000000001e+01; // NH + W += c[16] * 1.4007000000000000e+01; // N + W += c[17] * 3.1014000000000003e+01; // HNO + W += c[18] * 3.0006000000000000e+01; // NO + W += c[19] * 3.2021999999999998e+01; // H2NO + W += c[20] * 2.9021999999999998e+01; // NNH + W += c[21] * 4.4012999999999998e+01; // N2O + W += c[22] * 3.0030000000000001e+01; // N2H2 + W += c[23] * 3.1038000000000000e+01; // N2H3 + W += c[24] * 3.2045999999999999e+01; // N2H4 + W += c[25] * 4.4009000000000000e+01; // CO2 + W += c[26] * 2.8009999999999998e+01; // CO + W += c[27] * 1.6042999999999999e+01; // CH4 + W += c[28] * 1.5035000000000000e+01; // CH3 + W += c[29] * 4.7033000000000001e+01; // CH3O2 + W += c[30] * 4.8040999999999997e+01; // CH3O2H + W += c[31] * 1.4026999999999999e+01; // CH2 + W += c[32] * 2.9018000000000001e+01; // HCO + W += c[33] * 3.0026000000000000e+01; // CH2O + W += c[34] * 2.8053999999999998e+01; // C2H4 + W += c[35] * 3.1033999999999999e+01; // CH3O + W += c[36] * 4.7033000000000001e+01; // CH2O2H + W += c[37] * 3.2042000000000002e+01; // CH3OH + W += c[38] * 2.9061999999999998e+01; // C2H5 + W += c[39] * 3.0070000000000000e+01; // C2H6 + W += c[40] * 2.7045999999999999e+01; // C2H3 + W += c[41] * 4.3045000000000002e+01; // CH2CHO + W += c[42] * 4.2036999999999999e+01; // CH2CO + W += c[43] * 2.6037999999999997e+01; // C2H2 + W += c[44] * 3.1033999999999999e+01; // CH2OH + W += c[45] * 6.1060000000000002e+01; // C2H5O2 + W += c[46] * 6.2067999999999998e+01; // C2H5O2H + W += c[47] * 4.5061000000000000e+01; // C2H5O + W += c[48] * 4.4052999999999997e+01; // CH3CHO + W += c[49] * 4.1028999999999996e+01; // HCCO + W += c[50] * 4.4097000000000001e+01; // C3H8 + W += c[51] * 4.3088999999999999e+01; // NC3H7 + W += c[52] * 2.8033999999999999e+01; // H2CN + W += c[53] * 6.1040000000000006e+01; // CH3NO2 + W += c[54] * 7.5087000000000003e+01; // NC3H7O2 + W += c[55] * 4.3088999999999999e+01; // IC3H7 + W += c[56] * 4.2081000000000003e+01; // C3H6 + W += c[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + W += c[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + W += c[59] * 7.3070999999999998e+01; // OCHCH2CH2O + W += c[60] * 9.0078000000000003e+01; // C3KET13 + + for (int id = 0; id < 61; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 4.0026020000000004e+00; // HE + XW += x[1] * 2.0160000000000000e+00; // H2 + XW += x[2] * 1.0080000000000000e+00; // H + XW += x[3] * 1.5999000000000001e+01; // O + XW += x[4] * 1.7007000000000001e+01; // OH + XW += x[5] * 1.8015000000000001e+01; // H2O + XW += x[6] * 3.1998000000000001e+01; // O2 + XW += x[7] * 2.8013999999999999e+01; // N2 + XW += x[8] * 3.9950000000000003e+01; // AR + XW += x[9] * 3.4014000000000003e+01; // H2O2 + XW += x[10] * 3.3006000000000000e+01; // HO2 + XW += x[11] * 1.7030999999999999e+01; // NH3 + XW += x[12] * 1.6023000000000000e+01; // NH2 + XW += x[13] * 4.6005000000000003e+01; // NO2 + XW += x[14] * 4.7013000000000005e+01; // HONO + XW += x[15] * 1.5015000000000001e+01; // NH + XW += x[16] * 1.4007000000000000e+01; // N + XW += x[17] * 3.1014000000000003e+01; // HNO + XW += x[18] * 3.0006000000000000e+01; // NO + XW += x[19] * 3.2021999999999998e+01; // H2NO + XW += x[20] * 2.9021999999999998e+01; // NNH + XW += x[21] * 4.4012999999999998e+01; // N2O + XW += x[22] * 3.0030000000000001e+01; // N2H2 + XW += x[23] * 3.1038000000000000e+01; // N2H3 + XW += x[24] * 3.2045999999999999e+01; // N2H4 + XW += x[25] * 4.4009000000000000e+01; // CO2 + XW += x[26] * 2.8009999999999998e+01; // CO + XW += x[27] * 1.6042999999999999e+01; // CH4 + XW += x[28] * 1.5035000000000000e+01; // CH3 + XW += x[29] * 4.7033000000000001e+01; // CH3O2 + XW += x[30] * 4.8040999999999997e+01; // CH3O2H + XW += x[31] * 1.4026999999999999e+01; // CH2 + XW += x[32] * 2.9018000000000001e+01; // HCO + XW += x[33] * 3.0026000000000000e+01; // CH2O + XW += x[34] * 2.8053999999999998e+01; // C2H4 + XW += x[35] * 3.1033999999999999e+01; // CH3O + XW += x[36] * 4.7033000000000001e+01; // CH2O2H + XW += x[37] * 3.2042000000000002e+01; // CH3OH + XW += x[38] * 2.9061999999999998e+01; // C2H5 + XW += x[39] * 3.0070000000000000e+01; // C2H6 + XW += x[40] * 2.7045999999999999e+01; // C2H3 + XW += x[41] * 4.3045000000000002e+01; // CH2CHO + XW += x[42] * 4.2036999999999999e+01; // CH2CO + XW += x[43] * 2.6037999999999997e+01; // C2H2 + XW += x[44] * 3.1033999999999999e+01; // CH2OH + XW += x[45] * 6.1060000000000002e+01; // C2H5O2 + XW += x[46] * 6.2067999999999998e+01; // C2H5O2H + XW += x[47] * 4.5061000000000000e+01; // C2H5O + XW += x[48] * 4.4052999999999997e+01; // CH3CHO + XW += x[49] * 4.1028999999999996e+01; // HCCO + XW += x[50] * 4.4097000000000001e+01; // C3H8 + XW += x[51] * 4.3088999999999999e+01; // NC3H7 + XW += x[52] * 2.8033999999999999e+01; // H2CN + XW += x[53] * 6.1040000000000006e+01; // CH3NO2 + XW += x[54] * 7.5087000000000003e+01; // NC3H7O2 + XW += x[55] * 4.3088999999999999e+01; // IC3H7 + XW += x[56] * 4.2081000000000003e+01; // C3H6 + XW += x[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + XW += x[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + XW += x[59] * 7.3070999999999998e+01; // OCHCH2CH2O + XW += x[60] * 9.0078000000000003e+01; // C3KET13 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 61; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 4.0026020000000004e+00; // HE + W += c[1] * 2.0160000000000000e+00; // H2 + W += c[2] * 1.0080000000000000e+00; // H + W += c[3] * 1.5999000000000001e+01; // O + W += c[4] * 1.7007000000000001e+01; // OH + W += c[5] * 1.8015000000000001e+01; // H2O + W += c[6] * 3.1998000000000001e+01; // O2 + W += c[7] * 2.8013999999999999e+01; // N2 + W += c[8] * 3.9950000000000003e+01; // AR + W += c[9] * 3.4014000000000003e+01; // H2O2 + W += c[10] * 3.3006000000000000e+01; // HO2 + W += c[11] * 1.7030999999999999e+01; // NH3 + W += c[12] * 1.6023000000000000e+01; // NH2 + W += c[13] * 4.6005000000000003e+01; // NO2 + W += c[14] * 4.7013000000000005e+01; // HONO + W += c[15] * 1.5015000000000001e+01; // NH + W += c[16] * 1.4007000000000000e+01; // N + W += c[17] * 3.1014000000000003e+01; // HNO + W += c[18] * 3.0006000000000000e+01; // NO + W += c[19] * 3.2021999999999998e+01; // H2NO + W += c[20] * 2.9021999999999998e+01; // NNH + W += c[21] * 4.4012999999999998e+01; // N2O + W += c[22] * 3.0030000000000001e+01; // N2H2 + W += c[23] * 3.1038000000000000e+01; // N2H3 + W += c[24] * 3.2045999999999999e+01; // N2H4 + W += c[25] * 4.4009000000000000e+01; // CO2 + W += c[26] * 2.8009999999999998e+01; // CO + W += c[27] * 1.6042999999999999e+01; // CH4 + W += c[28] * 1.5035000000000000e+01; // CH3 + W += c[29] * 4.7033000000000001e+01; // CH3O2 + W += c[30] * 4.8040999999999997e+01; // CH3O2H + W += c[31] * 1.4026999999999999e+01; // CH2 + W += c[32] * 2.9018000000000001e+01; // HCO + W += c[33] * 3.0026000000000000e+01; // CH2O + W += c[34] * 2.8053999999999998e+01; // C2H4 + W += c[35] * 3.1033999999999999e+01; // CH3O + W += c[36] * 4.7033000000000001e+01; // CH2O2H + W += c[37] * 3.2042000000000002e+01; // CH3OH + W += c[38] * 2.9061999999999998e+01; // C2H5 + W += c[39] * 3.0070000000000000e+01; // C2H6 + W += c[40] * 2.7045999999999999e+01; // C2H3 + W += c[41] * 4.3045000000000002e+01; // CH2CHO + W += c[42] * 4.2036999999999999e+01; // CH2CO + W += c[43] * 2.6037999999999997e+01; // C2H2 + W += c[44] * 3.1033999999999999e+01; // CH2OH + W += c[45] * 6.1060000000000002e+01; // C2H5O2 + W += c[46] * 6.2067999999999998e+01; // C2H5O2H + W += c[47] * 4.5061000000000000e+01; // C2H5O + W += c[48] * 4.4052999999999997e+01; // CH3CHO + W += c[49] * 4.1028999999999996e+01; // HCCO + W += c[50] * 4.4097000000000001e+01; // C3H8 + W += c[51] * 4.3088999999999999e+01; // NC3H7 + W += c[52] * 2.8033999999999999e+01; // H2CN + W += c[53] * 6.1040000000000006e+01; // CH3NO2 + W += c[54] * 7.5087000000000003e+01; // NC3H7O2 + W += c[55] * 4.3088999999999999e+01; // IC3H7 + W += c[56] * 4.2081000000000003e+01; // C3H6 + W += c[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + W += c[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + W += c[59] * 7.3070999999999998e+01; // OCHCH2CH2O + W += c[60] * 9.0078000000000003e+01; // C3KET13 + + for (int id = 0; id < 61; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 61; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 4.0026020000000004e+00; // HE + XW += x[1] * 2.0160000000000000e+00; // H2 + XW += x[2] * 1.0080000000000000e+00; // H + XW += x[3] * 1.5999000000000001e+01; // O + XW += x[4] * 1.7007000000000001e+01; // OH + XW += x[5] * 1.8015000000000001e+01; // H2O + XW += x[6] * 3.1998000000000001e+01; // O2 + XW += x[7] * 2.8013999999999999e+01; // N2 + XW += x[8] * 3.9950000000000003e+01; // AR + XW += x[9] * 3.4014000000000003e+01; // H2O2 + XW += x[10] * 3.3006000000000000e+01; // HO2 + XW += x[11] * 1.7030999999999999e+01; // NH3 + XW += x[12] * 1.6023000000000000e+01; // NH2 + XW += x[13] * 4.6005000000000003e+01; // NO2 + XW += x[14] * 4.7013000000000005e+01; // HONO + XW += x[15] * 1.5015000000000001e+01; // NH + XW += x[16] * 1.4007000000000000e+01; // N + XW += x[17] * 3.1014000000000003e+01; // HNO + XW += x[18] * 3.0006000000000000e+01; // NO + XW += x[19] * 3.2021999999999998e+01; // H2NO + XW += x[20] * 2.9021999999999998e+01; // NNH + XW += x[21] * 4.4012999999999998e+01; // N2O + XW += x[22] * 3.0030000000000001e+01; // N2H2 + XW += x[23] * 3.1038000000000000e+01; // N2H3 + XW += x[24] * 3.2045999999999999e+01; // N2H4 + XW += x[25] * 4.4009000000000000e+01; // CO2 + XW += x[26] * 2.8009999999999998e+01; // CO + XW += x[27] * 1.6042999999999999e+01; // CH4 + XW += x[28] * 1.5035000000000000e+01; // CH3 + XW += x[29] * 4.7033000000000001e+01; // CH3O2 + XW += x[30] * 4.8040999999999997e+01; // CH3O2H + XW += x[31] * 1.4026999999999999e+01; // CH2 + XW += x[32] * 2.9018000000000001e+01; // HCO + XW += x[33] * 3.0026000000000000e+01; // CH2O + XW += x[34] * 2.8053999999999998e+01; // C2H4 + XW += x[35] * 3.1033999999999999e+01; // CH3O + XW += x[36] * 4.7033000000000001e+01; // CH2O2H + XW += x[37] * 3.2042000000000002e+01; // CH3OH + XW += x[38] * 2.9061999999999998e+01; // C2H5 + XW += x[39] * 3.0070000000000000e+01; // C2H6 + XW += x[40] * 2.7045999999999999e+01; // C2H3 + XW += x[41] * 4.3045000000000002e+01; // CH2CHO + XW += x[42] * 4.2036999999999999e+01; // CH2CO + XW += x[43] * 2.6037999999999997e+01; // C2H2 + XW += x[44] * 3.1033999999999999e+01; // CH2OH + XW += x[45] * 6.1060000000000002e+01; // C2H5O2 + XW += x[46] * 6.2067999999999998e+01; // C2H5O2H + XW += x[47] * 4.5061000000000000e+01; // C2H5O + XW += x[48] * 4.4052999999999997e+01; // CH3CHO + XW += x[49] * 4.1028999999999996e+01; // HCCO + XW += x[50] * 4.4097000000000001e+01; // C3H8 + XW += x[51] * 4.3088999999999999e+01; // NC3H7 + XW += x[52] * 2.8033999999999999e+01; // H2CN + XW += x[53] * 6.1040000000000006e+01; // CH3NO2 + XW += x[54] * 7.5087000000000003e+01; // NC3H7O2 + XW += x[55] * 4.3088999999999999e+01; // IC3H7 + XW += x[56] * 4.2081000000000003e+01; // C3H6 + XW += x[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + XW += x[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + XW += x[59] * 7.3070999999999998e+01; // OCHCH2CH2O + XW += x[60] * 9.0078000000000003e+01; // C3KET13 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 4.0026020000000004e+00; // HE + W += c[1] * 2.0160000000000000e+00; // H2 + W += c[2] * 1.0080000000000000e+00; // H + W += c[3] * 1.5999000000000001e+01; // O + W += c[4] * 1.7007000000000001e+01; // OH + W += c[5] * 1.8015000000000001e+01; // H2O + W += c[6] * 3.1998000000000001e+01; // O2 + W += c[7] * 2.8013999999999999e+01; // N2 + W += c[8] * 3.9950000000000003e+01; // AR + W += c[9] * 3.4014000000000003e+01; // H2O2 + W += c[10] * 3.3006000000000000e+01; // HO2 + W += c[11] * 1.7030999999999999e+01; // NH3 + W += c[12] * 1.6023000000000000e+01; // NH2 + W += c[13] * 4.6005000000000003e+01; // NO2 + W += c[14] * 4.7013000000000005e+01; // HONO + W += c[15] * 1.5015000000000001e+01; // NH + W += c[16] * 1.4007000000000000e+01; // N + W += c[17] * 3.1014000000000003e+01; // HNO + W += c[18] * 3.0006000000000000e+01; // NO + W += c[19] * 3.2021999999999998e+01; // H2NO + W += c[20] * 2.9021999999999998e+01; // NNH + W += c[21] * 4.4012999999999998e+01; // N2O + W += c[22] * 3.0030000000000001e+01; // N2H2 + W += c[23] * 3.1038000000000000e+01; // N2H3 + W += c[24] * 3.2045999999999999e+01; // N2H4 + W += c[25] * 4.4009000000000000e+01; // CO2 + W += c[26] * 2.8009999999999998e+01; // CO + W += c[27] * 1.6042999999999999e+01; // CH4 + W += c[28] * 1.5035000000000000e+01; // CH3 + W += c[29] * 4.7033000000000001e+01; // CH3O2 + W += c[30] * 4.8040999999999997e+01; // CH3O2H + W += c[31] * 1.4026999999999999e+01; // CH2 + W += c[32] * 2.9018000000000001e+01; // HCO + W += c[33] * 3.0026000000000000e+01; // CH2O + W += c[34] * 2.8053999999999998e+01; // C2H4 + W += c[35] * 3.1033999999999999e+01; // CH3O + W += c[36] * 4.7033000000000001e+01; // CH2O2H + W += c[37] * 3.2042000000000002e+01; // CH3OH + W += c[38] * 2.9061999999999998e+01; // C2H5 + W += c[39] * 3.0070000000000000e+01; // C2H6 + W += c[40] * 2.7045999999999999e+01; // C2H3 + W += c[41] * 4.3045000000000002e+01; // CH2CHO + W += c[42] * 4.2036999999999999e+01; // CH2CO + W += c[43] * 2.6037999999999997e+01; // C2H2 + W += c[44] * 3.1033999999999999e+01; // CH2OH + W += c[45] * 6.1060000000000002e+01; // C2H5O2 + W += c[46] * 6.2067999999999998e+01; // C2H5O2H + W += c[47] * 4.5061000000000000e+01; // C2H5O + W += c[48] * 4.4052999999999997e+01; // CH3CHO + W += c[49] * 4.1028999999999996e+01; // HCCO + W += c[50] * 4.4097000000000001e+01; // C3H8 + W += c[51] * 4.3088999999999999e+01; // NC3H7 + W += c[52] * 2.8033999999999999e+01; // H2CN + W += c[53] * 6.1040000000000006e+01; // CH3NO2 + W += c[54] * 7.5087000000000003e+01; // NC3H7O2 + W += c[55] * 4.3088999999999999e+01; // IC3H7 + W += c[56] * 4.2081000000000003e+01; // C3H6 + W += c[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + W += c[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + W += c[59] * 7.3070999999999998e+01; // OCHCH2CH2O + W += c[60] * 9.0078000000000003e+01; // C3KET13 + + for (int id = 0; id < 61; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 61; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 61; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 61; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 61; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 61; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 61; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 4.0026020000000004e+00; // HE + XW += x[1] * 2.0160000000000000e+00; // H2 + XW += x[2] * 1.0080000000000000e+00; // H + XW += x[3] * 1.5999000000000001e+01; // O + XW += x[4] * 1.7007000000000001e+01; // OH + XW += x[5] * 1.8015000000000001e+01; // H2O + XW += x[6] * 3.1998000000000001e+01; // O2 + XW += x[7] * 2.8013999999999999e+01; // N2 + XW += x[8] * 3.9950000000000003e+01; // AR + XW += x[9] * 3.4014000000000003e+01; // H2O2 + XW += x[10] * 3.3006000000000000e+01; // HO2 + XW += x[11] * 1.7030999999999999e+01; // NH3 + XW += x[12] * 1.6023000000000000e+01; // NH2 + XW += x[13] * 4.6005000000000003e+01; // NO2 + XW += x[14] * 4.7013000000000005e+01; // HONO + XW += x[15] * 1.5015000000000001e+01; // NH + XW += x[16] * 1.4007000000000000e+01; // N + XW += x[17] * 3.1014000000000003e+01; // HNO + XW += x[18] * 3.0006000000000000e+01; // NO + XW += x[19] * 3.2021999999999998e+01; // H2NO + XW += x[20] * 2.9021999999999998e+01; // NNH + XW += x[21] * 4.4012999999999998e+01; // N2O + XW += x[22] * 3.0030000000000001e+01; // N2H2 + XW += x[23] * 3.1038000000000000e+01; // N2H3 + XW += x[24] * 3.2045999999999999e+01; // N2H4 + XW += x[25] * 4.4009000000000000e+01; // CO2 + XW += x[26] * 2.8009999999999998e+01; // CO + XW += x[27] * 1.6042999999999999e+01; // CH4 + XW += x[28] * 1.5035000000000000e+01; // CH3 + XW += x[29] * 4.7033000000000001e+01; // CH3O2 + XW += x[30] * 4.8040999999999997e+01; // CH3O2H + XW += x[31] * 1.4026999999999999e+01; // CH2 + XW += x[32] * 2.9018000000000001e+01; // HCO + XW += x[33] * 3.0026000000000000e+01; // CH2O + XW += x[34] * 2.8053999999999998e+01; // C2H4 + XW += x[35] * 3.1033999999999999e+01; // CH3O + XW += x[36] * 4.7033000000000001e+01; // CH2O2H + XW += x[37] * 3.2042000000000002e+01; // CH3OH + XW += x[38] * 2.9061999999999998e+01; // C2H5 + XW += x[39] * 3.0070000000000000e+01; // C2H6 + XW += x[40] * 2.7045999999999999e+01; // C2H3 + XW += x[41] * 4.3045000000000002e+01; // CH2CHO + XW += x[42] * 4.2036999999999999e+01; // CH2CO + XW += x[43] * 2.6037999999999997e+01; // C2H2 + XW += x[44] * 3.1033999999999999e+01; // CH2OH + XW += x[45] * 6.1060000000000002e+01; // C2H5O2 + XW += x[46] * 6.2067999999999998e+01; // C2H5O2H + XW += x[47] * 4.5061000000000000e+01; // C2H5O + XW += x[48] * 4.4052999999999997e+01; // CH3CHO + XW += x[49] * 4.1028999999999996e+01; // HCCO + XW += x[50] * 4.4097000000000001e+01; // C3H8 + XW += x[51] * 4.3088999999999999e+01; // NC3H7 + XW += x[52] * 2.8033999999999999e+01; // H2CN + XW += x[53] * 6.1040000000000006e+01; // CH3NO2 + XW += x[54] * 7.5087000000000003e+01; // NC3H7O2 + XW += x[55] * 4.3088999999999999e+01; // IC3H7 + XW += x[56] * 4.2081000000000003e+01; // C3H6 + XW += x[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + XW += x[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + XW += x[59] * 7.3070999999999998e+01; // OCHCH2CH2O + XW += x[60] * 9.0078000000000003e+01; // C3KET13 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 4.0026020000000004e+00 * XWinv; + y[1] = x[1] * 2.0160000000000000e+00 * XWinv; + y[2] = x[2] * 1.0080000000000000e+00 * XWinv; + y[3] = x[3] * 1.5999000000000001e+01 * XWinv; + y[4] = x[4] * 1.7007000000000001e+01 * XWinv; + y[5] = x[5] * 1.8015000000000001e+01 * XWinv; + y[6] = x[6] * 3.1998000000000001e+01 * XWinv; + y[7] = x[7] * 2.8013999999999999e+01 * XWinv; + y[8] = x[8] * 3.9950000000000003e+01 * XWinv; + y[9] = x[9] * 3.4014000000000003e+01 * XWinv; + y[10] = x[10] * 3.3006000000000000e+01 * XWinv; + y[11] = x[11] * 1.7030999999999999e+01 * XWinv; + y[12] = x[12] * 1.6023000000000000e+01 * XWinv; + y[13] = x[13] * 4.6005000000000003e+01 * XWinv; + y[14] = x[14] * 4.7013000000000005e+01 * XWinv; + y[15] = x[15] * 1.5015000000000001e+01 * XWinv; + y[16] = x[16] * 1.4007000000000000e+01 * XWinv; + y[17] = x[17] * 3.1014000000000003e+01 * XWinv; + y[18] = x[18] * 3.0006000000000000e+01 * XWinv; + y[19] = x[19] * 3.2021999999999998e+01 * XWinv; + y[20] = x[20] * 2.9021999999999998e+01 * XWinv; + y[21] = x[21] * 4.4012999999999998e+01 * XWinv; + y[22] = x[22] * 3.0030000000000001e+01 * XWinv; + y[23] = x[23] * 3.1038000000000000e+01 * XWinv; + y[24] = x[24] * 3.2045999999999999e+01 * XWinv; + y[25] = x[25] * 4.4009000000000000e+01 * XWinv; + y[26] = x[26] * 2.8009999999999998e+01 * XWinv; + y[27] = x[27] * 1.6042999999999999e+01 * XWinv; + y[28] = x[28] * 1.5035000000000000e+01 * XWinv; + y[29] = x[29] * 4.7033000000000001e+01 * XWinv; + y[30] = x[30] * 4.8040999999999997e+01 * XWinv; + y[31] = x[31] * 1.4026999999999999e+01 * XWinv; + y[32] = x[32] * 2.9018000000000001e+01 * XWinv; + y[33] = x[33] * 3.0026000000000000e+01 * XWinv; + y[34] = x[34] * 2.8053999999999998e+01 * XWinv; + y[35] = x[35] * 3.1033999999999999e+01 * XWinv; + y[36] = x[36] * 4.7033000000000001e+01 * XWinv; + y[37] = x[37] * 3.2042000000000002e+01 * XWinv; + y[38] = x[38] * 2.9061999999999998e+01 * XWinv; + y[39] = x[39] * 3.0070000000000000e+01 * XWinv; + y[40] = x[40] * 2.7045999999999999e+01 * XWinv; + y[41] = x[41] * 4.3045000000000002e+01 * XWinv; + y[42] = x[42] * 4.2036999999999999e+01 * XWinv; + y[43] = x[43] * 2.6037999999999997e+01 * XWinv; + y[44] = x[44] * 3.1033999999999999e+01 * XWinv; + y[45] = x[45] * 6.1060000000000002e+01 * XWinv; + y[46] = x[46] * 6.2067999999999998e+01 * XWinv; + y[47] = x[47] * 4.5061000000000000e+01 * XWinv; + y[48] = x[48] * 4.4052999999999997e+01 * XWinv; + y[49] = x[49] * 4.1028999999999996e+01 * XWinv; + y[50] = x[50] * 4.4097000000000001e+01 * XWinv; + y[51] = x[51] * 4.3088999999999999e+01 * XWinv; + y[52] = x[52] * 2.8033999999999999e+01 * XWinv; + y[53] = x[53] * 6.1040000000000006e+01 * XWinv; + y[54] = x[54] * 7.5087000000000003e+01 * XWinv; + y[55] = x[55] * 4.3088999999999999e+01 * XWinv; + y[56] = x[56] * 4.2081000000000003e+01 * XWinv; + y[57] = x[57] * 7.5087000000000003e+01 * XWinv; + y[58] = x[58] * 1.0708500000000001e+02 * XWinv; + y[59] = x[59] * 7.3070999999999998e+01 * XWinv; + y[60] = x[60] * 9.0078000000000003e+01 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 61; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 4.0026020000000004e+00; // HE + XW += x[1] * 2.0160000000000000e+00; // H2 + XW += x[2] * 1.0080000000000000e+00; // H + XW += x[3] * 1.5999000000000001e+01; // O + XW += x[4] * 1.7007000000000001e+01; // OH + XW += x[5] * 1.8015000000000001e+01; // H2O + XW += x[6] * 3.1998000000000001e+01; // O2 + XW += x[7] * 2.8013999999999999e+01; // N2 + XW += x[8] * 3.9950000000000003e+01; // AR + XW += x[9] * 3.4014000000000003e+01; // H2O2 + XW += x[10] * 3.3006000000000000e+01; // HO2 + XW += x[11] * 1.7030999999999999e+01; // NH3 + XW += x[12] * 1.6023000000000000e+01; // NH2 + XW += x[13] * 4.6005000000000003e+01; // NO2 + XW += x[14] * 4.7013000000000005e+01; // HONO + XW += x[15] * 1.5015000000000001e+01; // NH + XW += x[16] * 1.4007000000000000e+01; // N + XW += x[17] * 3.1014000000000003e+01; // HNO + XW += x[18] * 3.0006000000000000e+01; // NO + XW += x[19] * 3.2021999999999998e+01; // H2NO + XW += x[20] * 2.9021999999999998e+01; // NNH + XW += x[21] * 4.4012999999999998e+01; // N2O + XW += x[22] * 3.0030000000000001e+01; // N2H2 + XW += x[23] * 3.1038000000000000e+01; // N2H3 + XW += x[24] * 3.2045999999999999e+01; // N2H4 + XW += x[25] * 4.4009000000000000e+01; // CO2 + XW += x[26] * 2.8009999999999998e+01; // CO + XW += x[27] * 1.6042999999999999e+01; // CH4 + XW += x[28] * 1.5035000000000000e+01; // CH3 + XW += x[29] * 4.7033000000000001e+01; // CH3O2 + XW += x[30] * 4.8040999999999997e+01; // CH3O2H + XW += x[31] * 1.4026999999999999e+01; // CH2 + XW += x[32] * 2.9018000000000001e+01; // HCO + XW += x[33] * 3.0026000000000000e+01; // CH2O + XW += x[34] * 2.8053999999999998e+01; // C2H4 + XW += x[35] * 3.1033999999999999e+01; // CH3O + XW += x[36] * 4.7033000000000001e+01; // CH2O2H + XW += x[37] * 3.2042000000000002e+01; // CH3OH + XW += x[38] * 2.9061999999999998e+01; // C2H5 + XW += x[39] * 3.0070000000000000e+01; // C2H6 + XW += x[40] * 2.7045999999999999e+01; // C2H3 + XW += x[41] * 4.3045000000000002e+01; // CH2CHO + XW += x[42] * 4.2036999999999999e+01; // CH2CO + XW += x[43] * 2.6037999999999997e+01; // C2H2 + XW += x[44] * 3.1033999999999999e+01; // CH2OH + XW += x[45] * 6.1060000000000002e+01; // C2H5O2 + XW += x[46] * 6.2067999999999998e+01; // C2H5O2H + XW += x[47] * 4.5061000000000000e+01; // C2H5O + XW += x[48] * 4.4052999999999997e+01; // CH3CHO + XW += x[49] * 4.1028999999999996e+01; // HCCO + XW += x[50] * 4.4097000000000001e+01; // C3H8 + XW += x[51] * 4.3088999999999999e+01; // NC3H7 + XW += x[52] * 2.8033999999999999e+01; // H2CN + XW += x[53] * 6.1040000000000006e+01; // CH3NO2 + XW += x[54] * 7.5087000000000003e+01; // NC3H7O2 + XW += x[55] * 4.3088999999999999e+01; // IC3H7 + XW += x[56] * 4.2081000000000003e+01; // C3H6 + XW += x[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + XW += x[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + XW += x[59] * 7.3070999999999998e+01; // OCHCH2CH2O + XW += x[60] * 9.0078000000000003e+01; // C3KET13 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 61; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 61; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 61; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 4.0026020000000004e+00; // HE + CW += c[1] * 2.0160000000000000e+00; // H2 + CW += c[2] * 1.0080000000000000e+00; // H + CW += c[3] * 1.5999000000000001e+01; // O + CW += c[4] * 1.7007000000000001e+01; // OH + CW += c[5] * 1.8015000000000001e+01; // H2O + CW += c[6] * 3.1998000000000001e+01; // O2 + CW += c[7] * 2.8013999999999999e+01; // N2 + CW += c[8] * 3.9950000000000003e+01; // AR + CW += c[9] * 3.4014000000000003e+01; // H2O2 + CW += c[10] * 3.3006000000000000e+01; // HO2 + CW += c[11] * 1.7030999999999999e+01; // NH3 + CW += c[12] * 1.6023000000000000e+01; // NH2 + CW += c[13] * 4.6005000000000003e+01; // NO2 + CW += c[14] * 4.7013000000000005e+01; // HONO + CW += c[15] * 1.5015000000000001e+01; // NH + CW += c[16] * 1.4007000000000000e+01; // N + CW += c[17] * 3.1014000000000003e+01; // HNO + CW += c[18] * 3.0006000000000000e+01; // NO + CW += c[19] * 3.2021999999999998e+01; // H2NO + CW += c[20] * 2.9021999999999998e+01; // NNH + CW += c[21] * 4.4012999999999998e+01; // N2O + CW += c[22] * 3.0030000000000001e+01; // N2H2 + CW += c[23] * 3.1038000000000000e+01; // N2H3 + CW += c[24] * 3.2045999999999999e+01; // N2H4 + CW += c[25] * 4.4009000000000000e+01; // CO2 + CW += c[26] * 2.8009999999999998e+01; // CO + CW += c[27] * 1.6042999999999999e+01; // CH4 + CW += c[28] * 1.5035000000000000e+01; // CH3 + CW += c[29] * 4.7033000000000001e+01; // CH3O2 + CW += c[30] * 4.8040999999999997e+01; // CH3O2H + CW += c[31] * 1.4026999999999999e+01; // CH2 + CW += c[32] * 2.9018000000000001e+01; // HCO + CW += c[33] * 3.0026000000000000e+01; // CH2O + CW += c[34] * 2.8053999999999998e+01; // C2H4 + CW += c[35] * 3.1033999999999999e+01; // CH3O + CW += c[36] * 4.7033000000000001e+01; // CH2O2H + CW += c[37] * 3.2042000000000002e+01; // CH3OH + CW += c[38] * 2.9061999999999998e+01; // C2H5 + CW += c[39] * 3.0070000000000000e+01; // C2H6 + CW += c[40] * 2.7045999999999999e+01; // C2H3 + CW += c[41] * 4.3045000000000002e+01; // CH2CHO + CW += c[42] * 4.2036999999999999e+01; // CH2CO + CW += c[43] * 2.6037999999999997e+01; // C2H2 + CW += c[44] * 3.1033999999999999e+01; // CH2OH + CW += c[45] * 6.1060000000000002e+01; // C2H5O2 + CW += c[46] * 6.2067999999999998e+01; // C2H5O2H + CW += c[47] * 4.5061000000000000e+01; // C2H5O + CW += c[48] * 4.4052999999999997e+01; // CH3CHO + CW += c[49] * 4.1028999999999996e+01; // HCCO + CW += c[50] * 4.4097000000000001e+01; // C3H8 + CW += c[51] * 4.3088999999999999e+01; // NC3H7 + CW += c[52] * 2.8033999999999999e+01; // H2CN + CW += c[53] * 6.1040000000000006e+01; // CH3NO2 + CW += c[54] * 7.5087000000000003e+01; // NC3H7O2 + CW += c[55] * 4.3088999999999999e+01; // IC3H7 + CW += c[56] * 4.2081000000000003e+01; // C3H6 + CW += c[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + CW += c[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + CW += c[59] * 7.3070999999999998e+01; // OCHCH2CH2O + CW += c[60] * 9.0078000000000003e+01; // C3KET13 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 4.0026020000000004e+00 * CWinv; + y[1] = c[1] * 2.0160000000000000e+00 * CWinv; + y[2] = c[2] * 1.0080000000000000e+00 * CWinv; + y[3] = c[3] * 1.5999000000000001e+01 * CWinv; + y[4] = c[4] * 1.7007000000000001e+01 * CWinv; + y[5] = c[5] * 1.8015000000000001e+01 * CWinv; + y[6] = c[6] * 3.1998000000000001e+01 * CWinv; + y[7] = c[7] * 2.8013999999999999e+01 * CWinv; + y[8] = c[8] * 3.9950000000000003e+01 * CWinv; + y[9] = c[9] * 3.4014000000000003e+01 * CWinv; + y[10] = c[10] * 3.3006000000000000e+01 * CWinv; + y[11] = c[11] * 1.7030999999999999e+01 * CWinv; + y[12] = c[12] * 1.6023000000000000e+01 * CWinv; + y[13] = c[13] * 4.6005000000000003e+01 * CWinv; + y[14] = c[14] * 4.7013000000000005e+01 * CWinv; + y[15] = c[15] * 1.5015000000000001e+01 * CWinv; + y[16] = c[16] * 1.4007000000000000e+01 * CWinv; + y[17] = c[17] * 3.1014000000000003e+01 * CWinv; + y[18] = c[18] * 3.0006000000000000e+01 * CWinv; + y[19] = c[19] * 3.2021999999999998e+01 * CWinv; + y[20] = c[20] * 2.9021999999999998e+01 * CWinv; + y[21] = c[21] * 4.4012999999999998e+01 * CWinv; + y[22] = c[22] * 3.0030000000000001e+01 * CWinv; + y[23] = c[23] * 3.1038000000000000e+01 * CWinv; + y[24] = c[24] * 3.2045999999999999e+01 * CWinv; + y[25] = c[25] * 4.4009000000000000e+01 * CWinv; + y[26] = c[26] * 2.8009999999999998e+01 * CWinv; + y[27] = c[27] * 1.6042999999999999e+01 * CWinv; + y[28] = c[28] * 1.5035000000000000e+01 * CWinv; + y[29] = c[29] * 4.7033000000000001e+01 * CWinv; + y[30] = c[30] * 4.8040999999999997e+01 * CWinv; + y[31] = c[31] * 1.4026999999999999e+01 * CWinv; + y[32] = c[32] * 2.9018000000000001e+01 * CWinv; + y[33] = c[33] * 3.0026000000000000e+01 * CWinv; + y[34] = c[34] * 2.8053999999999998e+01 * CWinv; + y[35] = c[35] * 3.1033999999999999e+01 * CWinv; + y[36] = c[36] * 4.7033000000000001e+01 * CWinv; + y[37] = c[37] * 3.2042000000000002e+01 * CWinv; + y[38] = c[38] * 2.9061999999999998e+01 * CWinv; + y[39] = c[39] * 3.0070000000000000e+01 * CWinv; + y[40] = c[40] * 2.7045999999999999e+01 * CWinv; + y[41] = c[41] * 4.3045000000000002e+01 * CWinv; + y[42] = c[42] * 4.2036999999999999e+01 * CWinv; + y[43] = c[43] * 2.6037999999999997e+01 * CWinv; + y[44] = c[44] * 3.1033999999999999e+01 * CWinv; + y[45] = c[45] * 6.1060000000000002e+01 * CWinv; + y[46] = c[46] * 6.2067999999999998e+01 * CWinv; + y[47] = c[47] * 4.5061000000000000e+01 * CWinv; + y[48] = c[48] * 4.4052999999999997e+01 * CWinv; + y[49] = c[49] * 4.1028999999999996e+01 * CWinv; + y[50] = c[50] * 4.4097000000000001e+01 * CWinv; + y[51] = c[51] * 4.3088999999999999e+01 * CWinv; + y[52] = c[52] * 2.8033999999999999e+01 * CWinv; + y[53] = c[53] * 6.1040000000000006e+01 * CWinv; + y[54] = c[54] * 7.5087000000000003e+01 * CWinv; + y[55] = c[55] * 4.3088999999999999e+01 * CWinv; + y[56] = c[56] * 4.2081000000000003e+01 * CWinv; + y[57] = c[57] * 7.5087000000000003e+01 * CWinv; + y[58] = c[58] * 1.0708500000000001e+02 * CWinv; + y[59] = c[59] * 7.3070999999999998e+01 * CWinv; + y[60] = c[60] * 9.0078000000000003e+01 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 2.077264394049980e+07; // HE + cvms[1] *= 4.124237409798234e+07; // H2 + cvms[2] *= 8.248474819596468e+07; // H + cvms[3] *= 5.196863940342046e+06; // O + cvms[4] *= 4.888847308845322e+06; // OH + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 2.598431970171023e+06; // O2 + cvms[7] *= 2.967966951578939e+06; // N2 + cvms[8] *= 2.081217176008320e+06; // AR + cvms[9] *= 2.444423654422661e+06; // H2O2 + cvms[10] *= 2.519076112874398e+06; // HO2 + cvms[11] *= 4.881957969674852e+06; // NH3 + cvms[12] *= 5.189079834084279e+06; // NH2 + cvms[13] *= 1.807295428356318e+06; // NO2 + cvms[14] *= 1.768545427467560e+06; // HONO + cvms[15] *= 5.537437641127699e+06; // NH + cvms[16] *= 5.935933903157878e+06; // N + cvms[17] *= 2.680873998243773e+06; // HNO + cvms[18] *= 2.770933352713870e+06; // NO + cvms[19] *= 2.596484485089389e+06; // H2NO + cvms[20] *= 2.864882715923520e+06; // NNH + cvms[21] *= 1.889092454082485e+06; // N2O + cvms[22] *= 2.768718820563850e+06; // N2H2 + cvms[23] *= 2.678801023955551e+06; // N2H3 + cvms[24] *= 2.594539917042139e+06; // N2H4 + cvms[25] *= 1.889264154639560e+06; // CO2 + cvms[26] *= 2.968390795484913e+06; // CO + cvms[27] *= 5.182610869633635e+06; // CH4 + cvms[28] *= 5.530071578419182e+06; // CH3 + cvms[29] *= 1.767793382976472e+06; // CH3O2 + cvms[30] *= 1.730701404665440e+06; // CH3O2H + cvms[31] *= 5.927470320206203e+06; // CH2 + cvms[32] *= 2.865277627042952e+06; // HCO + cvms[33] *= 2.769087663409458e+06; // CH2O + cvms[34] *= 2.963735160103101e+06; // C2H4 + cvms[35] *= 2.679146297013998e+06; // CH3O + cvms[36] *= 1.767793382976472e+06; // CH2O2H + cvms[37] *= 2.594863809423020e+06; // CH3OH + cvms[38] *= 2.860939583701480e+06; // C2H5 + cvms[39] *= 2.765035789209591e+06; // C2H6 + cvms[40] *= 3.074193085170909e+06; // C2H3 + cvms[41] *= 1.931574542491170e+06; // CH2CHO + cvms[42] *= 1.977891528451897e+06; // CH2CO + cvms[43] *= 3.193203248388218e+06; // C2H2 + cvms[44] *= 2.679146297013998e+06; // CH2OH + cvms[45] *= 1.361687294162011e+06; // C2H5O2 + cvms[46] *= 1.339573148506999e+06; // C2H5O2H + cvms[47] *= 1.845157146568705e+06; // C2H5O + cvms[48] *= 1.887377163451579e+06; // CH3CHO + cvms[49] *= 2.026484344769124e+06; // HCCO + cvms[50] *= 1.885493937944359e+06; // C3H8 + cvms[51] *= 1.929602130045543e+06; // NC3H7 + cvms[52] *= 2.965849546319912e+06; // H2CN + cvms[53] *= 1.362133456447123e+06; // CH3NO2 + cvms[54] *= 1.107310535532547e+06; // NC3H7O2 + cvms[55] *= 1.929602130045543e+06; // IC3H7 + cvms[56] *= 1.975823440068734e+06; // C3H6 + cvms[57] *= 1.107310535532547e+06; // C3H6OOH1-3 + cvms[58] *= 7.764357863522659e+05; // C3H6OOH1-3O2 + cvms[59] *= 1.137860795411756e+06; // OCHCH2CH2O + cvms[60] *= 9.230292211364862e+05; // C3KET13 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 2.077264394049980e+07; // HE + cpms[1] *= 4.124237409798234e+07; // H2 + cpms[2] *= 8.248474819596468e+07; // H + cpms[3] *= 5.196863940342046e+06; // O + cpms[4] *= 4.888847308845322e+06; // OH + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 2.598431970171023e+06; // O2 + cpms[7] *= 2.967966951578939e+06; // N2 + cpms[8] *= 2.081217176008320e+06; // AR + cpms[9] *= 2.444423654422661e+06; // H2O2 + cpms[10] *= 2.519076112874398e+06; // HO2 + cpms[11] *= 4.881957969674852e+06; // NH3 + cpms[12] *= 5.189079834084279e+06; // NH2 + cpms[13] *= 1.807295428356318e+06; // NO2 + cpms[14] *= 1.768545427467560e+06; // HONO + cpms[15] *= 5.537437641127699e+06; // NH + cpms[16] *= 5.935933903157878e+06; // N + cpms[17] *= 2.680873998243773e+06; // HNO + cpms[18] *= 2.770933352713870e+06; // NO + cpms[19] *= 2.596484485089389e+06; // H2NO + cpms[20] *= 2.864882715923520e+06; // NNH + cpms[21] *= 1.889092454082485e+06; // N2O + cpms[22] *= 2.768718820563850e+06; // N2H2 + cpms[23] *= 2.678801023955551e+06; // N2H3 + cpms[24] *= 2.594539917042139e+06; // N2H4 + cpms[25] *= 1.889264154639560e+06; // CO2 + cpms[26] *= 2.968390795484913e+06; // CO + cpms[27] *= 5.182610869633635e+06; // CH4 + cpms[28] *= 5.530071578419182e+06; // CH3 + cpms[29] *= 1.767793382976472e+06; // CH3O2 + cpms[30] *= 1.730701404665440e+06; // CH3O2H + cpms[31] *= 5.927470320206203e+06; // CH2 + cpms[32] *= 2.865277627042952e+06; // HCO + cpms[33] *= 2.769087663409458e+06; // CH2O + cpms[34] *= 2.963735160103101e+06; // C2H4 + cpms[35] *= 2.679146297013998e+06; // CH3O + cpms[36] *= 1.767793382976472e+06; // CH2O2H + cpms[37] *= 2.594863809423020e+06; // CH3OH + cpms[38] *= 2.860939583701480e+06; // C2H5 + cpms[39] *= 2.765035789209591e+06; // C2H6 + cpms[40] *= 3.074193085170909e+06; // C2H3 + cpms[41] *= 1.931574542491170e+06; // CH2CHO + cpms[42] *= 1.977891528451897e+06; // CH2CO + cpms[43] *= 3.193203248388218e+06; // C2H2 + cpms[44] *= 2.679146297013998e+06; // CH2OH + cpms[45] *= 1.361687294162011e+06; // C2H5O2 + cpms[46] *= 1.339573148506999e+06; // C2H5O2H + cpms[47] *= 1.845157146568705e+06; // C2H5O + cpms[48] *= 1.887377163451579e+06; // CH3CHO + cpms[49] *= 2.026484344769124e+06; // HCCO + cpms[50] *= 1.885493937944359e+06; // C3H8 + cpms[51] *= 1.929602130045543e+06; // NC3H7 + cpms[52] *= 2.965849546319912e+06; // H2CN + cpms[53] *= 1.362133456447123e+06; // CH3NO2 + cpms[54] *= 1.107310535532547e+06; // NC3H7O2 + cpms[55] *= 1.929602130045543e+06; // IC3H7 + cpms[56] *= 1.975823440068734e+06; // C3H6 + cpms[57] *= 1.107310535532547e+06; // C3H6OOH1-3 + cpms[58] *= 7.764357863522659e+05; // C3H6OOH1-3O2 + cpms[59] *= 1.137860795411756e+06; // OCHCH2CH2O + cpms[60] *= 9.230292211364862e+05; // C3KET13 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 61; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 61; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 2.077264394049980e+07; // HE + sms[1] *= 4.124237409798234e+07; // H2 + sms[2] *= 8.248474819596468e+07; // H + sms[3] *= 5.196863940342046e+06; // O + sms[4] *= 4.888847308845322e+06; // OH + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 2.598431970171023e+06; // O2 + sms[7] *= 2.967966951578939e+06; // N2 + sms[8] *= 2.081217176008320e+06; // AR + sms[9] *= 2.444423654422661e+06; // H2O2 + sms[10] *= 2.519076112874398e+06; // HO2 + sms[11] *= 4.881957969674852e+06; // NH3 + sms[12] *= 5.189079834084279e+06; // NH2 + sms[13] *= 1.807295428356318e+06; // NO2 + sms[14] *= 1.768545427467560e+06; // HONO + sms[15] *= 5.537437641127699e+06; // NH + sms[16] *= 5.935933903157878e+06; // N + sms[17] *= 2.680873998243773e+06; // HNO + sms[18] *= 2.770933352713870e+06; // NO + sms[19] *= 2.596484485089389e+06; // H2NO + sms[20] *= 2.864882715923520e+06; // NNH + sms[21] *= 1.889092454082485e+06; // N2O + sms[22] *= 2.768718820563850e+06; // N2H2 + sms[23] *= 2.678801023955551e+06; // N2H3 + sms[24] *= 2.594539917042139e+06; // N2H4 + sms[25] *= 1.889264154639560e+06; // CO2 + sms[26] *= 2.968390795484913e+06; // CO + sms[27] *= 5.182610869633635e+06; // CH4 + sms[28] *= 5.530071578419182e+06; // CH3 + sms[29] *= 1.767793382976472e+06; // CH3O2 + sms[30] *= 1.730701404665440e+06; // CH3O2H + sms[31] *= 5.927470320206203e+06; // CH2 + sms[32] *= 2.865277627042952e+06; // HCO + sms[33] *= 2.769087663409458e+06; // CH2O + sms[34] *= 2.963735160103101e+06; // C2H4 + sms[35] *= 2.679146297013998e+06; // CH3O + sms[36] *= 1.767793382976472e+06; // CH2O2H + sms[37] *= 2.594863809423020e+06; // CH3OH + sms[38] *= 2.860939583701480e+06; // C2H5 + sms[39] *= 2.765035789209591e+06; // C2H6 + sms[40] *= 3.074193085170909e+06; // C2H3 + sms[41] *= 1.931574542491170e+06; // CH2CHO + sms[42] *= 1.977891528451897e+06; // CH2CO + sms[43] *= 3.193203248388218e+06; // C2H2 + sms[44] *= 2.679146297013998e+06; // CH2OH + sms[45] *= 1.361687294162011e+06; // C2H5O2 + sms[46] *= 1.339573148506999e+06; // C2H5O2H + sms[47] *= 1.845157146568705e+06; // C2H5O + sms[48] *= 1.887377163451579e+06; // CH3CHO + sms[49] *= 2.026484344769124e+06; // HCCO + sms[50] *= 1.885493937944359e+06; // C3H8 + sms[51] *= 1.929602130045543e+06; // NC3H7 + sms[52] *= 2.965849546319912e+06; // H2CN + sms[53] *= 1.362133456447123e+06; // CH3NO2 + sms[54] *= 1.107310535532547e+06; // NC3H7O2 + sms[55] *= 1.929602130045543e+06; // IC3H7 + sms[56] *= 1.975823440068734e+06; // C3H6 + sms[57] *= 1.107310535532547e+06; // C3H6OOH1-3 + sms[58] *= 7.764357863522659e+05; // C3H6OOH1-3O2 + sms[59] *= 1.137860795411756e+06; // OCHCH2CH2O + sms[60] *= 9.230292211364862e+05; // C3KET13 +} + +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 10: H + OH (+M) <=> H2O (+M) + qf[0] = sc[2] * sc[4]; + qr[0] = sc[5]; + + // reaction 13: H2O2 (+M) <=> 2 OH (+M) + qf[1] = sc[9]; + qr[1] = (sc[4] * sc[4]); + + // reaction 26: H + O2 (+M) <=> HO2 (+M) + qf[2] = sc[2] * sc[6]; + qr[2] = sc[10]; + + // reaction 27: H + O2 (+N2) <=> HO2 (+N2) + qf[3] = sc[2] * sc[6] * sc[7]; + qr[3] = sc[7] * sc[10]; + + // reaction 28: H + O2 (+HE) <=> HO2 (+HE) + qf[4] = sc[0] * sc[2] * sc[6]; + qr[4] = sc[0] * sc[10]; + + // reaction 34: CH3 + H (+M) <=> CH4 (+M) + qf[5] = sc[2] * sc[28]; + qr[5] = sc[27]; + + // reaction 42: CH2 + H (+M) <=> CH3 (+M) + qf[6] = sc[2] * sc[31]; + qr[6] = sc[28]; + + // reaction 51: CH3 + O2 (+M) <=> CH3O2 (+M) + qf[7] = sc[6] * sc[28]; + qr[7] = sc[29]; + + // reaction 76: CH3O2H (+M) <=> CH3O + OH (+M) + qf[8] = sc[30]; + qr[8] = sc[4] * sc[35]; + + // reaction 83: CH3OH (+M) <=> CH3 + OH (+M) + qf[9] = sc[37]; + qr[9] = sc[4] * sc[28]; + + // reaction 84: CH3OH (+M) <=> CH2OH + H (+M) + qf[10] = sc[37]; + qr[10] = sc[2] * sc[44]; + + // reaction 113: H + HCO (+M) <=> CH2O (+M) + qf[11] = sc[2] * sc[32]; + qr[11] = sc[33]; + + // reaction 114: CO + H2 (+M) <=> CH2O (+M) + qf[12] = sc[1] * sc[26]; + qr[12] = sc[33]; + + // reaction 135: CH2OH (+M) <=> CH2O + H (+M) + qf[13] = sc[44]; + qr[13] = sc[2] * sc[33]; + + // reaction 136: CH3O (+M) <=> CH2O + H (+M) + qf[14] = sc[35]; + qr[14] = sc[2] * sc[33]; + + // reaction 137: C2H5 + H (+M) <=> C2H6 (+M) + qf[15] = sc[2] * sc[38]; + qr[15] = sc[39]; + + // reaction 138: 2 CH3 (+M) <=> C2H6 (+M) + qf[16] = (sc[28] * sc[28]); + qr[16] = sc[39]; + + // reaction 150: C2H4 + H (+M) <=> C2H5 (+M) + qf[17] = sc[2] * sc[34]; + qr[17] = sc[38]; + + // reaction 198: C2H2 + H (+M) <=> C2H3 (+M) + qf[18] = sc[2] * sc[43]; + qr[18] = sc[40]; + + // reaction 226: CH3CHO (+M) <=> CH3 + HCO (+M) + qf[19] = sc[48]; + qr[19] = sc[28] * sc[32]; + + // reaction 245: CH2 + CO (+M) <=> CH2CO (+M) + qf[20] = sc[26] * sc[31]; + qr[20] = sc[42]; + + // reaction 270: C2H5O (+M) <=> CH2O + CH3 (+M) + qf[21] = sc[47]; + qr[21] = sc[28] * sc[33]; + + // reaction 273: C3H8 (+M) <=> C2H5 + CH3 (+M) + qf[22] = sc[50]; + qr[22] = sc[28] * sc[38]; + + // reaction 274: H + NC3H7 (+M) <=> C3H8 (+M) + qf[23] = sc[2] * sc[51]; + qr[23] = sc[50]; + + // reaction 387: 2 NH2 (+M) <=> N2H4 (+M) + qf[24] = (sc[12] * sc[12]); + qr[24] = sc[24]; + + // reaction 399: N2H3 (+M) <=> NH + NH2 (+M) + qf[25] = sc[23]; + qr[25] = sc[12] * sc[15]; + + // reaction 431: NO + O (+M) <=> NO2 (+M) + qf[26] = sc[3] * sc[18]; + qr[26] = sc[13]; + + // reaction 493: CH3NO2 (+M) <=> CH3 + NO2 (+M) + qf[27] = sc[53]; + qr[27] = sc[13] * sc[28]; + + // reaction 30: CO + O (+M) <=> CO2 (+M) + qf[28] = sc[3] * sc[26]; + qr[28] = sc[25]; + + // reaction 438: N2O (+M) <=> N2 + O (+M) + qf[29] = sc[21]; + qr[29] = sc[3] * sc[7]; + + // reaction 0: H2 + M <=> 2 H + M + qf[30] = sc[1]; + qr[30] = (sc[2] * sc[2]); + + // reaction 4: 2 H + O2 <=> H2 + O2 + qf[31] = (sc[2] * sc[2]) * sc[6]; + qr[31] = sc[1] * sc[6]; + + // reaction 6: H + O + O2 <=> OH + O2 + qf[32] = sc[2] * sc[3] * sc[6]; + qr[32] = sc[4] * sc[6]; + + // reaction 7: H + OH + O2 <=> H2O + O2 + qf[33] = sc[2] * sc[4] * sc[6]; + qr[33] = sc[5] * sc[6]; + + // reaction 8: 2 O + M <=> O2 + M + qf[34] = (sc[3] * sc[3]); + qr[34] = sc[6]; + + // reaction 12: H + O + M <=> OH + M + qf[35] = sc[2] * sc[3]; + qr[35] = sc[4]; + + // reaction 29: H + O2 + AR <=> HO2 + AR + qf[36] = sc[2] * sc[6] * sc[8]; + qr[36] = sc[8] * sc[10]; + + // reaction 124: CH2O + H => CO + H2 + H + qf[37] = sc[2] * sc[33]; + qr[37] = 0.0; + + // reaction 125: HCO + M <=> CO + H + M + qf[38] = sc[32]; + qr[38] = sc[2] * sc[26]; + + // reaction 334: NH3 + M <=> H + NH2 + M + qf[39] = sc[11]; + qr[39] = sc[2] * sc[12]; + + // reaction 341: NH2 + M <=> H + NH + M + qf[40] = sc[12]; + qr[40] = sc[2] * sc[15]; + + // reaction 365: NH + M <=> H + N + M + qf[41] = sc[15]; + qr[41] = sc[2] * sc[16]; + + // reaction 382: N2 + M <=> 2 N + M + qf[42] = sc[7]; + qr[42] = (sc[16] * sc[16]); + + // reaction 400: N2H3 + M <=> H + N2H2 + M + qf[43] = sc[23]; + qr[43] = sc[2] * sc[22]; + + // reaction 411: N2H2 + M <=> H + NNH + M + qf[44] = sc[22]; + qr[44] = sc[2] * sc[20]; + + // reaction 429: N + O + M <=> NO + M + qf[45] = sc[3] * sc[16]; + qr[45] = sc[18]; + + // reaction 456: H2NO + M <=> H + HNO + M + qf[46] = sc[19]; + qr[46] = sc[2] * sc[17]; + + // reaction 1: H2 + O <=> H + OH + qf[47] = sc[1] * sc[3]; + qr[47] = sc[2] * sc[4]; + + // reaction 2: H2 + O <=> H + OH + qf[48] = sc[1] * sc[3]; + qr[48] = sc[2] * sc[4]; + + // reaction 3: H2 + OH <=> H + H2O + qf[49] = sc[1] * sc[4]; + qr[49] = sc[2] * sc[5]; + + // reaction 5: 2 H + O2 <=> 2 OH + qf[50] = (sc[2] * sc[2]) * sc[6]; + qr[50] = (sc[4] * sc[4]); + + // reaction 9: H + O2 <=> O + OH + qf[51] = sc[2] * sc[6]; + qr[51] = sc[3] * sc[4]; + + // reaction 11: 2 OH <=> H2O + O + qf[52] = (sc[4] * sc[4]); + qr[52] = sc[3] * sc[5]; + + // reaction 14: H + H2O2 <=> H2O + OH + qf[53] = sc[2] * sc[9]; + qr[53] = sc[4] * sc[5]; + + // reaction 15: H + H2O2 <=> H2 + HO2 + qf[54] = sc[2] * sc[9]; + qr[54] = sc[1] * sc[10]; + + // reaction 16: H2O2 + O <=> HO2 + OH + qf[55] = sc[3] * sc[9]; + qr[55] = sc[4] * sc[10]; + + // reaction 17: H2O2 + OH <=> H2O + HO2 + qf[56] = sc[4] * sc[9]; + qr[56] = sc[5] * sc[10]; + + // reaction 18: H2O2 + OH <=> H2O + HO2 + qf[57] = sc[4] * sc[9]; + qr[57] = sc[5] * sc[10]; + + // reaction 19: H + HO2 <=> H2 + O2 + qf[58] = sc[2] * sc[10]; + qr[58] = sc[1] * sc[6]; + + // reaction 20: H + HO2 <=> 2 OH + qf[59] = sc[2] * sc[10]; + qr[59] = (sc[4] * sc[4]); + + // reaction 21: HO2 + O <=> O2 + OH + qf[60] = sc[3] * sc[10]; + qr[60] = sc[4] * sc[6]; + + // reaction 22: HO2 + OH <=> H2O + O2 + qf[61] = sc[4] * sc[10]; + qr[61] = sc[5] * sc[6]; + + // reaction 23: HO2 + OH <=> H2O + O2 + qf[62] = sc[4] * sc[10]; + qr[62] = sc[5] * sc[6]; + + // reaction 24: 2 HO2 <=> H2O2 + O2 + qf[63] = (sc[10] * sc[10]); + qr[63] = sc[6] * sc[9]; + + // reaction 25: 2 HO2 <=> O2 + 2 OH + qf[64] = (sc[10] * sc[10]); + qr[64] = (sc[4] * sc[4]) * sc[6]; + + // reaction 31: CO + OH <=> CO2 + H + qf[65] = sc[4] * sc[26]; + qr[65] = sc[2] * sc[25]; + + // reaction 32: CO + HO2 <=> CO2 + OH + qf[66] = sc[10] * sc[26]; + qr[66] = sc[4] * sc[25]; + + // reaction 33: CO + O2 <=> CO2 + O + qf[67] = sc[6] * sc[26]; + qr[67] = sc[3] * sc[25]; + + // reaction 35: CH4 + H <=> CH3 + H2 + qf[68] = sc[2] * sc[27]; + qr[68] = sc[1] * sc[28]; + + // reaction 36: CH4 + O <=> CH3 + OH + qf[69] = sc[3] * sc[27]; + qr[69] = sc[4] * sc[28]; + + // reaction 37: CH4 + OH <=> CH3 + H2O + qf[70] = sc[4] * sc[27]; + qr[70] = sc[5] * sc[28]; + + // reaction 38: CH4 + HO2 <=> CH3 + H2O2 + qf[71] = sc[10] * sc[27]; + qr[71] = sc[9] * sc[28]; + + // reaction 39: CH3O2 + CH4 <=> CH3 + CH3O2H + qf[72] = sc[27] * sc[29]; + qr[72] = sc[28] * sc[30]; + + // reaction 40: CH3 + HO2 <=> CH4 + O2 + qf[73] = sc[10] * sc[28]; + qr[73] = sc[6] * sc[27]; + + // reaction 41: CH2 + CH4 <=> 2 CH3 + qf[74] = sc[27] * sc[31]; + qr[74] = (sc[28] * sc[28]); + + // reaction 43: CH2 + O2 => CO2 + 2 H + qf[75] = sc[6] * sc[31]; + qr[75] = 0.0; + + // reaction 44: CH2 + O2 <=> CH2O + O + qf[76] = sc[6] * sc[31]; + qr[76] = sc[3] * sc[33]; + + // reaction 45: CH2 + O => CO + 2 H + qf[77] = sc[3] * sc[31]; + qr[77] = 0.0; + + // reaction 46: CH2 + H2 <=> CH3 + H + qf[78] = sc[1] * sc[31]; + qr[78] = sc[2] * sc[28]; + + // reaction 47: CH2 + OH <=> CH2O + H + qf[79] = sc[4] * sc[31]; + qr[79] = sc[2] * sc[33]; + + // reaction 48: 2 CH2 => C2H2 + 2 H + qf[80] = (sc[31] * sc[31]); + qr[80] = 0.0; + + // reaction 49: 2 CH2 <=> C2H2 + H2 + qf[81] = (sc[31] * sc[31]); + qr[81] = sc[1] * sc[43]; + + // reaction 50: CH2 + CH3 <=> C2H4 + H + qf[82] = sc[28] * sc[31]; + qr[82] = sc[2] * sc[34]; + + // reaction 52: CH3 + O2 <=> CH3O + O + qf[83] = sc[6] * sc[28]; + qr[83] = sc[3] * sc[35]; + + // reaction 53: CH3 + O2 <=> CH2O + OH + qf[84] = sc[6] * sc[28]; + qr[84] = sc[4] * sc[33]; + + // reaction 54: CH3O2 <=> CH2O + OH + qf[85] = sc[29]; + qr[85] = sc[4] * sc[33]; + + // reaction 55: CH3O2 <=> CH2O2H + qf[86] = sc[29]; + qr[86] = sc[36]; + + // reaction 56: CH3 + O <=> CH2O + H + qf[87] = sc[3] * sc[28]; + qr[87] = sc[2] * sc[33]; + + // reaction 57: CH3 + OH <=> CH2 + H2O + qf[88] = sc[4] * sc[28]; + qr[88] = sc[5] * sc[31]; + + // reaction 58: CH3 + OH <=> CH2O + H2 + qf[89] = sc[4] * sc[28]; + qr[89] = sc[1] * sc[33]; + + // reaction 59: CH3 + OH <=> CH2OH + H + qf[90] = sc[4] * sc[28]; + qr[90] = sc[2] * sc[44]; + + // reaction 60: CH3 + OH <=> CH3O + H + qf[91] = sc[4] * sc[28]; + qr[91] = sc[2] * sc[35]; + + // reaction 61: CH3 + HO2 <=> CH3O + OH + qf[92] = sc[10] * sc[28]; + qr[92] = sc[4] * sc[35]; + + // reaction 62: CH3O2 + O <=> CH3O + O2 + qf[93] = sc[3] * sc[29]; + qr[93] = sc[6] * sc[35]; + + // reaction 63: CH3O2 + H <=> CH3O + OH + qf[94] = sc[2] * sc[29]; + qr[94] = sc[4] * sc[35]; + + // reaction 64: CH3O2 + HO2 <=> CH3O2H + O2 + qf[95] = sc[10] * sc[29]; + qr[95] = sc[6] * sc[30]; + + // reaction 65: CH3O2 + OH <=> CH3O + HO2 + qf[96] = sc[4] * sc[29]; + qr[96] = sc[10] * sc[35]; + + // reaction 66: CH3O2 + OH <=> CH3OH + O2 + qf[97] = sc[4] * sc[29]; + qr[97] = sc[6] * sc[37]; + + // reaction 67: CH3 + CH3O2 <=> CH2O + CH3OH + qf[98] = sc[28] * sc[29]; + qr[98] = sc[33] * sc[37]; + + // reaction 68: CH3O2 + HO2 => CH2O + H2O + O2 + qf[99] = sc[10] * sc[29]; + qr[99] = 0.0; + + // reaction 69: CH3O2H + HO2 <=> CH3O2 + H2O2 + qf[100] = sc[10] * sc[30]; + qr[100] = sc[9] * sc[29]; + + // reaction 70: CH3 + CH3O2 <=> 2 CH3O + qf[101] = sc[28] * sc[29]; + qr[101] = (sc[35] * sc[35]); + + // reaction 71: 2 CH3O2 => CH2O + CH3OH + O2 + qf[102] = (sc[29] * sc[29]); + qr[102] = 0.0; + + // reaction 72: 2 CH3O2 => 2 CH3O + O2 + qf[103] = (sc[29] * sc[29]); + qr[103] = 0.0; + + // reaction 73: CH3O2H + H <=> CH2O + H2 + OH + qf[104] = sc[2] * sc[30]; + qr[104] = sc[1] * sc[4] * sc[33]; + + // reaction 74: CH3O2H + H <=> CH3O2 + H2 + qf[105] = sc[2] * sc[30]; + qr[105] = sc[1] * sc[29]; + + // reaction 75: CH3O2H + H <=> CH3O + H2O + qf[106] = sc[2] * sc[30]; + qr[106] = sc[5] * sc[35]; + + // reaction 77: CH2O2H <=> CH2O + OH + qf[107] = sc[36]; + qr[107] = sc[4] * sc[33]; + + // reaction 78: CH3O + OH <=> CH2O + H2O + qf[108] = sc[4] * sc[35]; + qr[108] = sc[5] * sc[33]; + + // reaction 79: CH3O2H + O <=> CH2O2H + OH + qf[109] = sc[3] * sc[30]; + qr[109] = sc[4] * sc[36]; + + // reaction 80: CH3O2H + O <=> CH3O2 + OH + qf[110] = sc[3] * sc[30]; + qr[110] = sc[4] * sc[29]; + + // reaction 81: CH3O2H + OH <=> CH3O2 + H2O + qf[111] = sc[4] * sc[30]; + qr[111] = sc[5] * sc[29]; + + // reaction 82: CH3O2H + OH <=> CH2O2H + H2O + qf[112] = sc[4] * sc[30]; + qr[112] = sc[5] * sc[36]; + + // reaction 85: CH3OH + H <=> CH2OH + H2 + qf[113] = sc[2] * sc[37]; + qr[113] = sc[1] * sc[44]; + + // reaction 86: CH3OH + H <=> CH3O + H2 + qf[114] = sc[2] * sc[37]; + qr[114] = sc[1] * sc[35]; + + // reaction 87: CH3OH + O <=> CH3O + OH + qf[115] = sc[3] * sc[37]; + qr[115] = sc[4] * sc[35]; + + // reaction 88: CH3OH + O <=> CH2OH + OH + qf[116] = sc[3] * sc[37]; + qr[116] = sc[4] * sc[44]; + + // reaction 89: CH3OH + OH <=> CH3O + H2O + qf[117] = sc[4] * sc[37]; + qr[117] = sc[5] * sc[35]; + + // reaction 90: CH3OH + OH <=> CH2OH + H2O + qf[118] = sc[4] * sc[37]; + qr[118] = sc[5] * sc[44]; + + // reaction 91: CH3O + HO2 <=> CH3OH + O2 + qf[119] = sc[10] * sc[35]; + qr[119] = sc[6] * sc[37]; + + // reaction 92: CH3OH + O2 <=> CH2OH + HO2 + qf[120] = sc[6] * sc[37]; + qr[120] = sc[10] * sc[44]; + + // reaction 93: CH3OH + HO2 <=> CH3O + H2O2 + qf[121] = sc[10] * sc[37]; + qr[121] = sc[9] * sc[35]; + + // reaction 94: CH3OH + HO2 <=> CH2OH + H2O2 + qf[122] = sc[10] * sc[37]; + qr[122] = sc[9] * sc[44]; + + // reaction 95: CH3 + CH3OH <=> CH3O + CH4 + qf[123] = sc[28] * sc[37]; + qr[123] = sc[27] * sc[35]; + + // reaction 96: CH3OH + HCO <=> CH2O + CH2OH + qf[124] = sc[32] * sc[37]; + qr[124] = sc[33] * sc[44]; + + // reaction 97: CH3O + CH3OH <=> CH2OH + CH3OH + qf[125] = sc[35] * sc[37]; + qr[125] = sc[37] * sc[44]; + + // reaction 98: CH3O2 + CH3OH <=> CH3O + CH3O2H + qf[126] = sc[29] * sc[37]; + qr[126] = sc[30] * sc[35]; + + // reaction 99: CH2OH + O2 <=> CH2O + HO2 + qf[127] = sc[6] * sc[44]; + qr[127] = sc[10] * sc[33]; + + // reaction 100: CH2OH + O2 <=> CH2O + HO2 + qf[128] = sc[6] * sc[44]; + qr[128] = sc[10] * sc[33]; + + // reaction 101: CH2OH + H <=> CH2O + H2 + qf[129] = sc[2] * sc[44]; + qr[129] = sc[1] * sc[33]; + + // reaction 102: CH2OH + HO2 <=> CH2O + H2O2 + qf[130] = sc[10] * sc[44]; + qr[130] = sc[9] * sc[33]; + + // reaction 103: CH2OH + CH3O2 <=> CH2O + CH3O2H + qf[131] = sc[29] * sc[44]; + qr[131] = sc[30] * sc[33]; + + // reaction 104: CH2OH + CH3O <=> CH2O + CH3OH + qf[132] = sc[35] * sc[44]; + qr[132] = sc[33] * sc[37]; + + // reaction 105: CH2OH + OH <=> CH2O + H2O + qf[133] = sc[4] * sc[44]; + qr[133] = sc[5] * sc[33]; + + // reaction 106: CH2OH + O <=> CH2O + OH + qf[134] = sc[3] * sc[44]; + qr[134] = sc[4] * sc[33]; + + // reaction 107: 2 CH2OH <=> CH2O + CH3OH + qf[135] = (sc[44] * sc[44]); + qr[135] = sc[33] * sc[37]; + + // reaction 108: CH3O + O2 <=> CH2O + HO2 + qf[136] = sc[6] * sc[35]; + qr[136] = sc[10] * sc[33]; + + // reaction 109: CH3O + H <=> CH2O + H2 + qf[137] = sc[2] * sc[35]; + qr[137] = sc[1] * sc[33]; + + // reaction 110: CH3O + HO2 <=> CH2O + H2O2 + qf[138] = sc[10] * sc[35]; + qr[138] = sc[9] * sc[33]; + + // reaction 111: CH3 + CH3O <=> CH2O + CH4 + qf[139] = sc[28] * sc[35]; + qr[139] = sc[27] * sc[33]; + + // reaction 112: 2 CH3O <=> CH2O + CH3OH + qf[140] = (sc[35] * sc[35]); + qr[140] = sc[33] * sc[37]; + + // reaction 115: CH2O + O2 <=> HCO + HO2 + qf[141] = sc[6] * sc[33]; + qr[141] = sc[10] * sc[32]; + + // reaction 116: CH2O + O <=> HCO + OH + qf[142] = sc[3] * sc[33]; + qr[142] = sc[4] * sc[32]; + + // reaction 117: CH2O + H <=> H2 + HCO + qf[143] = sc[2] * sc[33]; + qr[143] = sc[1] * sc[32]; + + // reaction 118: CH2O + OH <=> H2O + HCO + qf[144] = sc[4] * sc[33]; + qr[144] = sc[5] * sc[32]; + + // reaction 119: CH2O + HO2 <=> H2O2 + HCO + qf[145] = sc[10] * sc[33]; + qr[145] = sc[9] * sc[32]; + + // reaction 120: CH2O + CH3 <=> CH4 + HCO + qf[146] = sc[28] * sc[33]; + qr[146] = sc[27] * sc[32]; + + // reaction 121: CH2O + CH3O <=> CH3OH + HCO + qf[147] = sc[33] * sc[35]; + qr[147] = sc[32] * sc[37]; + + // reaction 122: CH2O + CH3O2 <=> CH3O2H + HCO + qf[148] = sc[29] * sc[33]; + qr[148] = sc[30] * sc[32]; + + // reaction 123: CH2O + OH => CO + H + H2O + qf[149] = sc[4] * sc[33]; + qr[149] = 0.0; + + // reaction 126: HCO + O2 <=> CO + HO2 + qf[150] = sc[6] * sc[32]; + qr[150] = sc[10] * sc[26]; + + // reaction 127: HCO + O <=> CO + OH + qf[151] = sc[3] * sc[32]; + qr[151] = sc[4] * sc[26]; + + // reaction 128: H + HCO <=> CO + H2 + qf[152] = sc[2] * sc[32]; + qr[152] = sc[1] * sc[26]; + + // reaction 129: HCO + OH <=> CO + H2O + qf[153] = sc[4] * sc[32]; + qr[153] = sc[5] * sc[26]; + + // reaction 130: CH3 + HCO <=> CH4 + CO + qf[154] = sc[28] * sc[32]; + qr[154] = sc[26] * sc[27]; + + // reaction 131: 2 HCO <=> CH2O + CO + qf[155] = (sc[32] * sc[32]); + qr[155] = sc[26] * sc[33]; + + // reaction 132: HCO + O <=> CO2 + H + qf[156] = sc[3] * sc[32]; + qr[156] = sc[2] * sc[25]; + + // reaction 133: HCO + HO2 => CO2 + H + OH + qf[157] = sc[10] * sc[32]; + qr[157] = 0.0; + + // reaction 134: 2 HCO => 2 CO + H2 + qf[158] = (sc[32] * sc[32]); + qr[158] = 0.0; + + // reaction 139: 2 CH3 <=> C2H5 + H + qf[159] = (sc[28] * sc[28]); + qr[159] = sc[2] * sc[38]; + + // reaction 140: C2H6 + O2 <=> C2H5 + HO2 + qf[160] = sc[6] * sc[39]; + qr[160] = sc[10] * sc[38]; + + // reaction 141: C2H6 + O <=> C2H5 + OH + qf[161] = sc[3] * sc[39]; + qr[161] = sc[4] * sc[38]; + + // reaction 142: C2H6 + H <=> C2H5 + H2 + qf[162] = sc[2] * sc[39]; + qr[162] = sc[1] * sc[38]; + + // reaction 143: C2H6 + H <=> C2H5 + H2 + qf[163] = sc[2] * sc[39]; + qr[163] = sc[1] * sc[38]; + + // reaction 144: C2H6 + OH <=> C2H5 + H2O + qf[164] = sc[4] * sc[39]; + qr[164] = sc[5] * sc[38]; + + // reaction 145: C2H6 + HO2 <=> C2H5 + H2O2 + qf[165] = sc[10] * sc[39]; + qr[165] = sc[9] * sc[38]; + + // reaction 146: C2H6 + CH3 <=> C2H5 + CH4 + qf[166] = sc[28] * sc[39]; + qr[166] = sc[27] * sc[38]; + + // reaction 147: C2H6 + CH3O <=> C2H5 + CH3OH + qf[167] = sc[35] * sc[39]; + qr[167] = sc[37] * sc[38]; + + // reaction 148: C2H6 + CH3O2 <=> C2H5 + CH3O2H + qf[168] = sc[29] * sc[39]; + qr[168] = sc[30] * sc[38]; + + // reaction 149: C2H5O2 + C2H6 <=> C2H5 + C2H5O2H + qf[169] = sc[39] * sc[45]; + qr[169] = sc[38] * sc[46]; + + // reaction 151: C2H5 + H <=> C2H4 + H2 + qf[170] = sc[2] * sc[38]; + qr[170] = sc[1] * sc[34]; + + // reaction 152: 2 C2H4 <=> C2H3 + C2H5 + qf[171] = (sc[34] * sc[34]); + qr[171] = sc[38] * sc[40]; + + // reaction 153: C2H5 + CH3 <=> C2H4 + CH4 + qf[172] = sc[28] * sc[38]; + qr[172] = sc[27] * sc[34]; + + // reaction 154: C2H5 + O <=> C2H5O + qf[173] = sc[3] * sc[38]; + qr[173] = sc[47]; + + // reaction 155: C2H5 + O <=> C2H4 + OH + qf[174] = sc[3] * sc[38]; + qr[174] = sc[4] * sc[34]; + + // reaction 156: C2H5 + OH <=> C2H4 + H2O + qf[175] = sc[4] * sc[38]; + qr[175] = sc[5] * sc[34]; + + // reaction 157: C2H5 + OH <=> CH2OH + CH3 + qf[176] = sc[4] * sc[38]; + qr[176] = sc[28] * sc[44]; + + // reaction 158: C2H5 + HO2 <=> C2H5O + OH + qf[177] = sc[10] * sc[38]; + qr[177] = sc[4] * sc[47]; + + // reaction 159: C2H5 + HO2 <=> C2H4 + H2O2 + qf[178] = sc[10] * sc[38]; + qr[178] = sc[9] * sc[34]; + + // reaction 160: C2H5 + CH3O2 <=> C2H5O + CH3O + qf[179] = sc[29] * sc[38]; + qr[179] = sc[35] * sc[47]; + + // reaction 161: C2H5 + O2 <=> C2H5O2 + qf[180] = sc[6] * sc[38]; + qr[180] = sc[45]; + + // reaction 162: C2H4 + HO2 <=> C2H5 + O2 + qf[181] = sc[10] * sc[34]; + qr[181] = sc[6] * sc[38]; + + // reaction 163: C2H4 + HO2 <=> C2H5O2 + qf[182] = sc[10] * sc[34]; + qr[182] = sc[45]; + + // reaction 164: C2H5O2 + H <=> C2H5O + OH + qf[183] = sc[2] * sc[45]; + qr[183] = sc[4] * sc[47]; + + // reaction 165: C2H5O2 + O <=> C2H5O + O2 + qf[184] = sc[3] * sc[45]; + qr[184] = sc[6] * sc[47]; + + // reaction 166: C2H5O2 + HO2 <=> C2H5O2H + O2 + qf[185] = sc[10] * sc[45]; + qr[185] = sc[6] * sc[46]; + + // reaction 167: C2H5O2 + CO <=> C2H5O + CO2 + qf[186] = sc[26] * sc[45]; + qr[186] = sc[25] * sc[47]; + + // reaction 168: C2H5O2 + CH3 <=> C2H5O + CH3O + qf[187] = sc[28] * sc[45]; + qr[187] = sc[35] * sc[47]; + + // reaction 169: C2H5O2 + CH4 <=> C2H5O2H + CH3 + qf[188] = sc[27] * sc[45]; + qr[188] = sc[28] * sc[46]; + + // reaction 170: C2H5O2 + CH2O <=> C2H5O2H + HCO + qf[189] = sc[33] * sc[45]; + qr[189] = sc[32] * sc[46]; + + // reaction 171: C2H5O2 + CH2O <=> C2H5O2H + CO + H + qf[190] = sc[33] * sc[45]; + qr[190] = sc[2] * sc[26] * sc[46]; + + // reaction 172: C2H5 + C2H5O2 <=> 2 C2H5O + qf[191] = sc[38] * sc[45]; + qr[191] = (sc[47] * sc[47]); + + // reaction 173: 2 C2H5O2 <=> 2 C2H5O + O2 + qf[192] = (sc[45] * sc[45]); + qr[192] = sc[6] * (sc[47] * sc[47]); + + // reaction 174: C2H5O2H + H <=> C2H5O2 + H2 + qf[193] = sc[2] * sc[46]; + qr[193] = sc[1] * sc[45]; + + // reaction 175: C2H5O2H + H <=> C2H5O + H2O + qf[194] = sc[2] * sc[46]; + qr[194] = sc[5] * sc[47]; + + // reaction 176: C2H5O2H + O <=> C2H5O2 + OH + qf[195] = sc[3] * sc[46]; + qr[195] = sc[4] * sc[45]; + + // reaction 177: C2H5O2H + OH <=> C2H5O2 + H2O + qf[196] = sc[4] * sc[46]; + qr[196] = sc[5] * sc[45]; + + // reaction 178: C2H5O2H + HO2 <=> C2H5O2 + H2O2 + qf[197] = sc[10] * sc[46]; + qr[197] = sc[9] * sc[45]; + + // reaction 179: C2H5O2H <=> C2H5O + OH + qf[198] = sc[46]; + qr[198] = sc[4] * sc[47]; + + // reaction 180: C2H3 + H <=> C2H4 + qf[199] = sc[2] * sc[40]; + qr[199] = sc[34]; + + // reaction 181: C2H4 + O2 <=> C2H3 + HO2 + qf[200] = sc[6] * sc[34]; + qr[200] = sc[10] * sc[40]; + + // reaction 182: C2H4 + H <=> C2H3 + H2 + qf[201] = sc[2] * sc[34]; + qr[201] = sc[1] * sc[40]; + + // reaction 183: C2H4 + OH <=> C2H3 + H2O + qf[202] = sc[4] * sc[34]; + qr[202] = sc[5] * sc[40]; + + // reaction 184: C2H4 + HO2 <=> C2H3 + H2O2 + qf[203] = sc[10] * sc[34]; + qr[203] = sc[9] * sc[40]; + + // reaction 185: C2H4 + CH3O <=> C2H3 + CH3OH + qf[204] = sc[34] * sc[35]; + qr[204] = sc[37] * sc[40]; + + // reaction 186: C2H4 + CH3O2 <=> C2H3 + CH3O2H + qf[205] = sc[29] * sc[34]; + qr[205] = sc[30] * sc[40]; + + // reaction 187: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H + qf[206] = sc[34] * sc[45]; + qr[206] = sc[40] * sc[46]; + + // reaction 188: C2H4 + CH3 <=> C2H3 + CH4 + qf[207] = sc[28] * sc[34]; + qr[207] = sc[27] * sc[40]; + + // reaction 189: C2H4 + CH3 <=> C2H3 + CH4 + qf[208] = sc[28] * sc[34]; + qr[208] = sc[27] * sc[40]; + + // reaction 190: C2H4 + C2H5 <=> C2H3 + C2H6 + qf[209] = sc[34] * sc[38]; + qr[209] = sc[39] * sc[40]; + + // reaction 191: C2H4 + C2H5 <=> C2H3 + C2H6 + qf[210] = sc[34] * sc[38]; + qr[210] = sc[39] * sc[40]; + + // reaction 192: C2H4 + O <=> CH3 + HCO + qf[211] = sc[3] * sc[34]; + qr[211] = sc[28] * sc[32]; + + // reaction 193: C2H4 + O <=> CH2CHO + H + qf[212] = sc[3] * sc[34]; + qr[212] = sc[2] * sc[41]; + + // reaction 194: C2H4 + O <=> CH2 + CH2O + qf[213] = sc[3] * sc[34]; + qr[213] = sc[31] * sc[33]; + + // reaction 195: C2H4 + O <=> CH2CO + H2 + qf[214] = sc[3] * sc[34]; + qr[214] = sc[1] * sc[42]; + + // reaction 196: C2H4 + OH <=> CH2O + CH3 + qf[215] = sc[4] * sc[34]; + qr[215] = sc[28] * sc[33]; + + // reaction 197: C2H4 + OH <=> CH3CHO + H + qf[216] = sc[4] * sc[34]; + qr[216] = sc[2] * sc[48]; + + // reaction 199: C2H3 + O2 <=> CH2CHO + O + qf[217] = sc[6] * sc[40]; + qr[217] = sc[3] * sc[41]; + + // reaction 200: C2H3 + O2 <=> C2H2 + HO2 + qf[218] = sc[6] * sc[40]; + qr[218] = sc[10] * sc[43]; + + // reaction 201: C2H3 + O2 <=> CH2CO + OH + qf[219] = sc[6] * sc[40]; + qr[219] = sc[4] * sc[42]; + + // reaction 202: C2H3 + O2 <=> CH2O + HCO + qf[220] = sc[6] * sc[40]; + qr[220] = sc[32] * sc[33]; + + // reaction 203: C2H3 + O2 => CH2O + CO + H + qf[221] = sc[6] * sc[40]; + qr[221] = 0.0; + + // reaction 204: C2H3 + O2 <=> CH3O + CO + qf[222] = sc[6] * sc[40]; + qr[222] = sc[26] * sc[35]; + + // reaction 205: C2H3 + O2 <=> CH3 + CO2 + qf[223] = sc[6] * sc[40]; + qr[223] = sc[25] * sc[28]; + + // reaction 206: C2H3 + H <=> C2H2 + H2 + qf[224] = sc[2] * sc[40]; + qr[224] = sc[1] * sc[43]; + + // reaction 207: C2H3 + CH3 <=> C2H2 + CH4 + qf[225] = sc[28] * sc[40]; + qr[225] = sc[27] * sc[43]; + + // reaction 208: 2 C2H3 <=> C2H2 + C2H4 + qf[226] = (sc[40] * sc[40]); + qr[226] = sc[34] * sc[43]; + + // reaction 209: C2H3 + HO2 => CH2CHO + OH + qf[227] = sc[10] * sc[40]; + qr[227] = 0.0; + + // reaction 210: C2H3 + O <=> CH2CHO + qf[228] = sc[3] * sc[40]; + qr[228] = sc[41]; + + // reaction 211: C2H3 + O <=> C2H2 + OH + qf[229] = sc[3] * sc[40]; + qr[229] = sc[4] * sc[43]; + + // reaction 212: C2H3 + HCO <=> C2H4 + CO + qf[230] = sc[32] * sc[40]; + qr[230] = sc[26] * sc[34]; + + // reaction 213: C2H2 + O2 <=> 2 HCO + qf[231] = sc[6] * sc[43]; + qr[231] = (sc[32] * sc[32]); + + // reaction 214: C2H2 + O2 <=> 2 HCO + qf[232] = sc[6] * sc[43]; + qr[232] = (sc[32] * sc[32]); + + // reaction 215: C2H2 + CH3O2 <=> CH2CHO + CH2O + qf[233] = sc[29] * sc[43]; + qr[233] = sc[33] * sc[41]; + + // reaction 216: C2H2 + OH <=> CH2CO + H + qf[234] = sc[4] * sc[43]; + qr[234] = sc[2] * sc[42]; + + // reaction 217: C2H2 + OH <=> CH3 + CO + qf[235] = sc[4] * sc[43]; + qr[235] = sc[26] * sc[28]; + + // reaction 218: C2H2 + O <=> CH2 + CO + qf[236] = sc[3] * sc[43]; + qr[236] = sc[26] * sc[31]; + + // reaction 219: C2H2 + O <=> H + HCCO + qf[237] = sc[3] * sc[43]; + qr[237] = sc[2] * sc[49]; + + // reaction 220: C2H2 + HO2 <=> CH2CHO + O + qf[238] = sc[10] * sc[43]; + qr[238] = sc[3] * sc[41]; + + // reaction 221: C2H2 + HO2 <=> CH2CO + OH + qf[239] = sc[10] * sc[43]; + qr[239] = sc[4] * sc[42]; + + // reaction 222: C2H2 + HO2 <=> CH2O + HCO + qf[240] = sc[10] * sc[43]; + qr[240] = sc[32] * sc[33]; + + // reaction 223: C2H2 + HO2 => CH2O + CO + H + qf[241] = sc[10] * sc[43]; + qr[241] = 0.0; + + // reaction 224: C2H2 + HO2 <=> CH3O + CO + qf[242] = sc[10] * sc[43]; + qr[242] = sc[26] * sc[35]; + + // reaction 225: C2H2 + HO2 <=> CH3 + CO2 + qf[243] = sc[10] * sc[43]; + qr[243] = sc[25] * sc[28]; + + // reaction 227: CH3CHO <=> CH4 + CO + qf[244] = sc[48]; + qr[244] = sc[26] * sc[27]; + + // reaction 228: CH3CHO <=> CH2CO + H2 + qf[245] = sc[48]; + qr[245] = sc[1] * sc[42]; + + // reaction 229: CH3CHO + H <=> CH2CHO + H2 + qf[246] = sc[2] * sc[48]; + qr[246] = sc[1] * sc[41]; + + // reaction 230: CH3CHO + OH <=> CH2CHO + H2O + qf[247] = sc[4] * sc[48]; + qr[247] = sc[5] * sc[41]; + + // reaction 231: CH3CHO + HO2 <=> CH2CHO + H2O2 + qf[248] = sc[10] * sc[48]; + qr[248] = sc[9] * sc[41]; + + // reaction 232: CH3 + CH3CHO <=> CH2CHO + CH4 + qf[249] = sc[28] * sc[48]; + qr[249] = sc[27] * sc[41]; + + // reaction 233: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + qf[250] = sc[29] * sc[48]; + qr[250] = sc[30] * sc[41]; + + // reaction 234: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + qf[251] = sc[29] * sc[48]; + qr[251] = sc[30] * sc[41]; + + // reaction 235: CH2CHO + HO2 => CH2O + CO + H2O + qf[252] = sc[10] * sc[41]; + qr[252] = 0.0; + + // reaction 236: CH2CHO + HO2 => CH2O + HCO + OH + qf[253] = sc[10] * sc[41]; + qr[253] = 0.0; + + // reaction 237: CH2CHO <=> CH2CO + H + qf[254] = sc[41]; + qr[254] = sc[2] * sc[42]; + + // reaction 238: CH2CHO <=> CH3 + CO + qf[255] = sc[41]; + qr[255] = sc[26] * sc[28]; + + // reaction 239: CH2CHO + H <=> CH3 + HCO + qf[256] = sc[2] * sc[41]; + qr[256] = sc[28] * sc[32]; + + // reaction 240: CH2CHO + OH <=> CH2CO + H2O + qf[257] = sc[4] * sc[41]; + qr[257] = sc[5] * sc[42]; + + // reaction 241: CH2CHO + OH <=> CH2OH + HCO + qf[258] = sc[4] * sc[41]; + qr[258] = sc[32] * sc[44]; + + // reaction 242: CH2CHO + O <=> CH2O + HCO + qf[259] = sc[3] * sc[41]; + qr[259] = sc[32] * sc[33]; + + // reaction 243: CH2CHO + O2 <=> CH2CO + HO2 + qf[260] = sc[6] * sc[41]; + qr[260] = sc[10] * sc[42]; + + // reaction 244: CH2CHO + O2 => CH2O + CO + OH + qf[261] = sc[6] * sc[41]; + qr[261] = 0.0; + + // reaction 246: CH2CO + H <=> H2 + HCCO + qf[262] = sc[2] * sc[42]; + qr[262] = sc[1] * sc[49]; + + // reaction 247: CH2CO + OH => H2O + HCCO + qf[263] = sc[4] * sc[42]; + qr[263] = 0.0; + + // reaction 248: CH2CO + OH => H2O + HCCO + qf[264] = sc[4] * sc[42]; + qr[264] = 0.0; + + // reaction 249: CH2CO + OH <=> CH2OH + CO + qf[265] = sc[4] * sc[42]; + qr[265] = sc[26] * sc[44]; + + // reaction 250: CH2CO + OH <=> CH2OH + CO + qf[266] = sc[4] * sc[42]; + qr[266] = sc[26] * sc[44]; + + // reaction 251: CH2CO + OH => CH3 + CO2 + qf[267] = sc[4] * sc[42]; + qr[267] = 0.0; + + // reaction 252: CH2CO + H <=> CH3 + CO + qf[268] = sc[2] * sc[42]; + qr[268] = sc[26] * sc[28]; + + // reaction 253: CH2CO + O2 => CH2O + CO2 + qf[269] = sc[6] * sc[42]; + qr[269] = 0.0; + + // reaction 254: CH2CO + O2 => CO + HCO + OH + qf[270] = sc[6] * sc[42]; + qr[270] = 0.0; + + // reaction 255: CH2CO + O2 => HCCO + HO2 + qf[271] = sc[6] * sc[42]; + qr[271] = 0.0; + + // reaction 256: CH2CO + O <=> CH2 + CO2 + qf[272] = sc[3] * sc[42]; + qr[272] = sc[25] * sc[31]; + + // reaction 257: CH2CO + CH3 <=> C2H5 + CO + qf[273] = sc[28] * sc[42]; + qr[273] = sc[26] * sc[38]; + + // reaction 258: HCCO + O2 => 2 CO + OH + qf[274] = sc[6] * sc[49]; + qr[274] = 0.0; + + // reaction 259: HCCO + O2 => CO + CO2 + H + qf[275] = sc[6] * sc[49]; + qr[275] = 0.0; + + // reaction 260: HCCO + O2 => CO + HCO + O + qf[276] = sc[6] * sc[49]; + qr[276] = 0.0; + + // reaction 261: HCCO + OH <=> CH2CO + O + qf[277] = sc[4] * sc[49]; + qr[277] = sc[3] * sc[42]; + + // reaction 262: HCCO + OH <=> CH2O + CO + qf[278] = sc[4] * sc[49]; + qr[278] = sc[26] * sc[33]; + + // reaction 263: HCCO + OH => 2 CO + 2 H + qf[279] = sc[4] * sc[49]; + qr[279] = 0.0; + + // reaction 264: HCCO + OH <=> CH2 + CO2 + qf[280] = sc[4] * sc[49]; + qr[280] = sc[25] * sc[31]; + + // reaction 265: HCCO + O => 2 CO + H + qf[281] = sc[3] * sc[49]; + qr[281] = 0.0; + + // reaction 266: CH2 + HCCO <=> C2H3 + CO + qf[282] = sc[31] * sc[49]; + qr[282] = sc[26] * sc[40]; + + // reaction 267: H + HCCO <=> CH2 + CO + qf[283] = sc[2] * sc[49]; + qr[283] = sc[26] * sc[31]; + + // reaction 268: 2 HCCO => C2H2 + 2 CO + qf[284] = (sc[49] * sc[49]); + qr[284] = 0.0; + + // reaction 269: CH3CHO + H <=> C2H5O + qf[285] = sc[2] * sc[48]; + qr[285] = sc[47]; + + // reaction 271: C2H5O + O2 <=> CH3CHO + HO2 + qf[286] = sc[6] * sc[47]; + qr[286] = sc[10] * sc[48]; + + // reaction 272: CH3O + HCO <=> CH3OH + CO + qf[287] = sc[32] * sc[35]; + qr[287] = sc[26] * sc[37]; + + // reaction 275: H + IC3H7 <=> C3H8 + qf[288] = sc[2] * sc[55]; + qr[288] = sc[50]; + + // reaction 276: C3H8 + IC3H7 <=> C3H8 + NC3H7 + qf[289] = sc[50] * sc[55]; + qr[289] = sc[50] * sc[51]; + + // reaction 277: C3H8 + O2 <=> HO2 + NC3H7 + qf[290] = sc[6] * sc[50]; + qr[290] = sc[10] * sc[51]; + + // reaction 278: C3H8 + H <=> H2 + NC3H7 + qf[291] = sc[2] * sc[50]; + qr[291] = sc[1] * sc[51]; + + // reaction 279: C3H8 + H <=> H2 + IC3H7 + qf[292] = sc[2] * sc[50]; + qr[292] = sc[1] * sc[55]; + + // reaction 280: C3H8 + O <=> NC3H7 + OH + qf[293] = sc[3] * sc[50]; + qr[293] = sc[4] * sc[51]; + + // reaction 281: C3H8 + OH <=> H2O + NC3H7 + qf[294] = sc[4] * sc[50]; + qr[294] = sc[5] * sc[51]; + + // reaction 282: C3H8 + OH <=> H2O + IC3H7 + qf[295] = sc[4] * sc[50]; + qr[295] = sc[5] * sc[55]; + + // reaction 283: C3H8 + HO2 <=> H2O2 + NC3H7 + qf[296] = sc[10] * sc[50]; + qr[296] = sc[9] * sc[51]; + + // reaction 284: C3H8 + HO2 <=> H2O2 + IC3H7 + qf[297] = sc[10] * sc[50]; + qr[297] = sc[9] * sc[55]; + + // reaction 285: C3H8 + CH3 <=> CH4 + IC3H7 + qf[298] = sc[28] * sc[50]; + qr[298] = sc[27] * sc[55]; + + // reaction 286: C3H8 + CH3 <=> CH4 + NC3H7 + qf[299] = sc[28] * sc[50]; + qr[299] = sc[27] * sc[51]; + + // reaction 287: C2H3 + C3H8 <=> C2H4 + NC3H7 + qf[300] = sc[40] * sc[50]; + qr[300] = sc[34] * sc[51]; + + // reaction 288: C2H5 + C3H8 <=> C2H6 + NC3H7 + qf[301] = sc[38] * sc[50]; + qr[301] = sc[39] * sc[51]; + + // reaction 289: C3H8 + CH3O2 <=> CH3O2H + NC3H7 + qf[302] = sc[29] * sc[50]; + qr[302] = sc[30] * sc[51]; + + // reaction 290: C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 + qf[303] = sc[45] * sc[50]; + qr[303] = sc[46] * sc[51]; + + // reaction 291: C3H8 + O2 <=> HO2 + IC3H7 + qf[304] = sc[6] * sc[50]; + qr[304] = sc[10] * sc[55]; + + // reaction 292: C3H8 + O <=> IC3H7 + OH + qf[305] = sc[3] * sc[50]; + qr[305] = sc[4] * sc[55]; + + // reaction 293: C2H3 + C3H8 <=> C2H4 + IC3H7 + qf[306] = sc[40] * sc[50]; + qr[306] = sc[34] * sc[55]; + + // reaction 294: C2H5 + C3H8 <=> C2H6 + IC3H7 + qf[307] = sc[38] * sc[50]; + qr[307] = sc[39] * sc[55]; + + // reaction 295: C3H8 + CH3O2 <=> CH3O2H + IC3H7 + qf[308] = sc[29] * sc[50]; + qr[308] = sc[30] * sc[55]; + + // reaction 296: H + IC3H7 <=> C2H5 + CH3 + qf[309] = sc[2] * sc[55]; + qr[309] = sc[28] * sc[38]; + + // reaction 297: IC3H7 + OH <=> C3H6 + H2O + qf[310] = sc[4] * sc[55]; + qr[310] = sc[5] * sc[56]; + + // reaction 298: IC3H7 + O <=> CH3 + CH3CHO + qf[311] = sc[3] * sc[55]; + qr[311] = sc[28] * sc[48]; + + // reaction 299: IC3H7 + O <=> C3H6 + OH + qf[312] = sc[3] * sc[55]; + qr[312] = sc[4] * sc[56]; + + // reaction 300: NC3H7 + O2 <=> C3H6 + HO2 + qf[313] = sc[6] * sc[51]; + qr[313] = sc[10] * sc[56]; + + // reaction 301: IC3H7 + O2 <=> C3H6 + HO2 + qf[314] = sc[6] * sc[55]; + qr[314] = sc[10] * sc[56]; + + // reaction 302: NC3H7 + O2 <=> C3H6OOH1-3 + qf[315] = sc[6] * sc[51]; + qr[315] = sc[57]; + + // reaction 303: NC3H7 + O2 <=> NC3H7O2 + qf[316] = sc[6] * sc[51]; + qr[316] = sc[54]; + + // reaction 304: NC3H7O2 <=> C3H6OOH1-3 + qf[317] = sc[54]; + qr[317] = sc[57]; + + // reaction 305: C3H6OOH1-3 <=> C3H6 + HO2 + qf[318] = sc[57]; + qr[318] = sc[10] * sc[56]; + + // reaction 306: C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 + qf[319] = sc[6] * sc[57]; + qr[319] = sc[58]; + + // reaction 307: C3H6OOH1-3 + O2 => OCHCH2CH2O + 2 OH + qf[320] = sc[6] * sc[57]; + qr[320] = 0.0; + + // reaction 308: C3H6OOH1-3O2 <=> C3KET13 + OH + qf[321] = sc[58]; + qr[321] = sc[4] * sc[60]; + + // reaction 309: NC3H7O2 <=> C3H6 + HO2 + qf[322] = sc[54]; + qr[322] = sc[10] * sc[56]; + + // reaction 310: C3KET13 <=> OCHCH2CH2O + OH + qf[323] = sc[60]; + qr[323] = sc[4] * sc[59]; + + // reaction 311: OCHCH2CH2O <=> CH2CHO + CH2O + qf[324] = sc[59]; + qr[324] = sc[33] * sc[41]; + + // reaction 312: C3KET13 + OH => CH2CO + CH2O + H2O + OH + qf[325] = sc[4] * sc[60]; + qr[325] = 0.0; + + // reaction 313: C3KET13 + OH => CH3CHO + CO + H2O + OH + qf[326] = sc[4] * sc[60]; + qr[326] = 0.0; + + // reaction 314: H + NC3H7 <=> C3H6 + H2 + qf[327] = sc[2] * sc[51]; + qr[327] = sc[1] * sc[56]; + + // reaction 315: NC3H7 + OH <=> C3H6 + H2O + qf[328] = sc[4] * sc[51]; + qr[328] = sc[5] * sc[56]; + + // reaction 316: CH3 + NC3H7 <=> C3H6 + CH4 + qf[329] = sc[28] * sc[51]; + qr[329] = sc[27] * sc[56]; + + // reaction 317: H + IC3H7 <=> C3H6 + H2 + qf[330] = sc[2] * sc[55]; + qr[330] = sc[1] * sc[56]; + + // reaction 318: C2H4 + IC3H7 <=> C2H5 + C3H6 + qf[331] = sc[34] * sc[55]; + qr[331] = sc[38] * sc[56]; + + // reaction 319: CH2CHO + H <=> CH3CHO + qf[332] = sc[2] * sc[41]; + qr[332] = sc[48]; + + // reaction 320: C3H6 <=> C2H3 + CH3 + qf[333] = sc[56]; + qr[333] = sc[28] * sc[40]; + + // reaction 321: C3H6 + O <=> CH2CHO + CH3 + qf[334] = sc[3] * sc[56]; + qr[334] = sc[28] * sc[41]; + + // reaction 322: C3H6 + O <=> C2H5 + HCO + qf[335] = sc[3] * sc[56]; + qr[335] = sc[32] * sc[38]; + + // reaction 323: C3H6 + O <=> C2H4 + CH2O + qf[336] = sc[3] * sc[56]; + qr[336] = sc[33] * sc[34]; + + // reaction 324: C3H6 + H <=> NC3H7 + qf[337] = sc[2] * sc[56]; + qr[337] = sc[51]; + + // reaction 325: C3H6 + H <=> C2H4 + CH3 + qf[338] = sc[2] * sc[56]; + qr[338] = sc[28] * sc[34]; + + // reaction 326: C3H6 + H <=> IC3H7 + qf[339] = sc[2] * sc[56]; + qr[339] = sc[55]; + + // reaction 327: NC3H7 <=> C2H4 + CH3 + qf[340] = sc[51]; + qr[340] = sc[28] * sc[34]; + + // reaction 328: C2H3 + CH2O <=> C2H4 + HCO + qf[341] = sc[33] * sc[40]; + qr[341] = sc[32] * sc[34]; + + // reaction 329: C3H6 + OH <=> CH3 + CH3CHO + qf[342] = sc[4] * sc[56]; + qr[342] = sc[28] * sc[48]; + + // reaction 330: C2H2 + HCO <=> C2H3 + CO + qf[343] = sc[32] * sc[43]; + qr[343] = sc[26] * sc[40]; + + // reaction 331: C2H4 + C2H5 <=> C3H6 + CH3 + qf[344] = sc[34] * sc[38]; + qr[344] = sc[28] * sc[56]; + + // reaction 332: C2H3 + C2H4 <=> C2H2 + C2H5 + qf[345] = sc[34] * sc[40]; + qr[345] = sc[38] * sc[43]; + + // reaction 333: C2H4 + NC3H7 <=> C2H5 + C3H6 + qf[346] = sc[34] * sc[51]; + qr[346] = sc[38] * sc[56]; + + // reaction 335: H + NH3 <=> H2 + NH2 + qf[347] = sc[2] * sc[11]; + qr[347] = sc[1] * sc[12]; + + // reaction 336: NH3 + O <=> NH2 + OH + qf[348] = sc[3] * sc[11]; + qr[348] = sc[4] * sc[12]; + + // reaction 337: NH3 + OH <=> H2O + NH2 + qf[349] = sc[4] * sc[11]; + qr[349] = sc[5] * sc[12]; + + // reaction 338: HO2 + NH3 <=> H2O2 + NH2 + qf[350] = sc[10] * sc[11]; + qr[350] = sc[9] * sc[12]; + + // reaction 339: NH3 + NO2 <=> HONO + NH2 + qf[351] = sc[11] * sc[13]; + qr[351] = sc[12] * sc[14]; + + // reaction 340: NH3 + NO2 <=> HONO + NH2 + qf[352] = sc[11] * sc[13]; + qr[352] = sc[12] * sc[14]; + + // reaction 342: H + NH2 <=> H2 + NH + qf[353] = sc[2] * sc[12]; + qr[353] = sc[1] * sc[15]; + + // reaction 343: NH2 + O <=> NH + OH + qf[354] = sc[3] * sc[12]; + qr[354] = sc[4] * sc[15]; + + // reaction 344: NH2 + OH <=> H2O + NH + qf[355] = sc[4] * sc[12]; + qr[355] = sc[5] * sc[15]; + + // reaction 345: 2 NH2 <=> NH + NH3 + qf[356] = (sc[12] * sc[12]); + qr[356] = sc[11] * sc[15]; + + // reaction 346: 2 NH <=> N + NH2 + qf[357] = (sc[15] * sc[15]); + qr[357] = sc[12] * sc[16]; + + // reaction 347: NH2 + O <=> H + HNO + qf[358] = sc[3] * sc[12]; + qr[358] = sc[2] * sc[17]; + + // reaction 348: NH2 + O <=> H2 + NO + qf[359] = sc[3] * sc[12]; + qr[359] = sc[1] * sc[18]; + + // reaction 349: NH2 + OH <=> H + H2NO + qf[360] = sc[4] * sc[12]; + qr[360] = sc[2] * sc[19]; + + // reaction 350: NH2 + O2 <=> HNO + OH + qf[361] = sc[6] * sc[12]; + qr[361] = sc[4] * sc[17]; + + // reaction 351: NH2 + O2 <=> H2NO + O + qf[362] = sc[6] * sc[12]; + qr[362] = sc[3] * sc[19]; + + // reaction 352: HO2 + NH2 <=> NH3 + O2 + qf[363] = sc[10] * sc[12]; + qr[363] = sc[6] * sc[11]; + + // reaction 353: HO2 + NH2 <=> NH3 + O2 + qf[364] = sc[10] * sc[12]; + qr[364] = sc[6] * sc[11]; + + // reaction 354: HO2 + NH2 <=> H2NO + OH + qf[365] = sc[10] * sc[12]; + qr[365] = sc[4] * sc[19]; + + // reaction 355: HO2 + NH2 <=> H2O + HNO + qf[366] = sc[10] * sc[12]; + qr[366] = sc[5] * sc[17]; + + // reaction 356: NH2 + NO <=> NNH + OH + qf[367] = sc[12] * sc[18]; + qr[367] = sc[4] * sc[20]; + + // reaction 357: NH2 + NO <=> H2O + N2 + qf[368] = sc[12] * sc[18]; + qr[368] = sc[5] * sc[7]; + + // reaction 358: NH2 + NO2 <=> H2NO + NO + qf[369] = sc[12] * sc[13]; + qr[369] = sc[18] * sc[19]; + + // reaction 359: NH2 + NO2 <=> H2O + N2O + qf[370] = sc[12] * sc[13]; + qr[370] = sc[5] * sc[21]; + + // reaction 360: NH + NH2 <=> H + N2H2 + qf[371] = sc[12] * sc[15]; + qr[371] = sc[2] * sc[22]; + + // reaction 361: N + NH2 => 2 H + N2 + qf[372] = sc[12] * sc[16]; + qr[372] = 0.0; + + // reaction 362: N + NH2 <=> H2 + N2 + qf[373] = sc[12] * sc[16]; + qr[373] = sc[1] * sc[7]; + + // reaction 363: 2 NH2 <=> H2 + N2H2 + qf[374] = (sc[12] * sc[12]); + qr[374] = sc[1] * sc[22]; + + // reaction 364: NH2 + NH3 <=> H2 + N2H3 + qf[375] = sc[11] * sc[12]; + qr[375] = sc[1] * sc[23]; + + // reaction 366: H + NH <=> H2 + N + qf[376] = sc[2] * sc[15]; + qr[376] = sc[1] * sc[16]; + + // reaction 367: NH + O <=> N + OH + qf[377] = sc[3] * sc[15]; + qr[377] = sc[4] * sc[16]; + + // reaction 368: NH + OH <=> H2O + N + qf[378] = sc[4] * sc[15]; + qr[378] = sc[5] * sc[16]; + + // reaction 369: NH + NH2 <=> N + NH3 + qf[379] = sc[12] * sc[15]; + qr[379] = sc[11] * sc[16]; + + // reaction 370: NH + O <=> H + NO + qf[380] = sc[3] * sc[15]; + qr[380] = sc[2] * sc[18]; + + // reaction 371: NH + OH <=> H + HNO + qf[381] = sc[4] * sc[15]; + qr[381] = sc[2] * sc[17]; + + // reaction 372: NH + OH <=> H2 + NO + qf[382] = sc[4] * sc[15]; + qr[382] = sc[1] * sc[18]; + + // reaction 373: NH + O2 <=> HNO + O + qf[383] = sc[6] * sc[15]; + qr[383] = sc[3] * sc[17]; + + // reaction 374: NH + O2 <=> NO + OH + qf[384] = sc[6] * sc[15]; + qr[384] = sc[4] * sc[18]; + + // reaction 375: 2 NH => H2 + N2 + qf[385] = (sc[15] * sc[15]); + qr[385] = 0.0; + + // reaction 376: 2 NH => 2 H + N2 + qf[386] = (sc[15] * sc[15]); + qr[386] = 0.0; + + // reaction 377: N + NH <=> H + N2 + qf[387] = sc[15] * sc[16]; + qr[387] = sc[2] * sc[7]; + + // reaction 378: NH + NO <=> H + N2O + qf[388] = sc[15] * sc[18]; + qr[388] = sc[2] * sc[21]; + + // reaction 379: NH + NO <=> N2 + OH + qf[389] = sc[15] * sc[18]; + qr[389] = sc[4] * sc[7]; + + // reaction 380: NH + NO2 <=> HNO + NO + qf[390] = sc[13] * sc[15]; + qr[390] = sc[17] * sc[18]; + + // reaction 381: NH + NO2 <=> N2O + OH + qf[391] = sc[13] * sc[15]; + qr[391] = sc[4] * sc[21]; + + // reaction 383: N + OH <=> H + NO + qf[392] = sc[4] * sc[16]; + qr[392] = sc[2] * sc[18]; + + // reaction 384: N + O2 <=> NO + O + qf[393] = sc[6] * sc[16]; + qr[393] = sc[3] * sc[18]; + + // reaction 385: N + NO <=> N2 + O + qf[394] = sc[16] * sc[18]; + qr[394] = sc[3] * sc[7]; + + // reaction 386: N + NO <=> N2 + O + qf[395] = sc[16] * sc[18]; + qr[395] = sc[3] * sc[7]; + + // reaction 388: H + N2H4 <=> H2 + N2H3 + qf[396] = sc[2] * sc[24]; + qr[396] = sc[1] * sc[23]; + + // reaction 389: N2H4 + O <=> N2H3 + OH + qf[397] = sc[3] * sc[24]; + qr[397] = sc[4] * sc[23]; + + // reaction 390: N2H4 + OH <=> H2O + N2H3 + qf[398] = sc[4] * sc[24]; + qr[398] = sc[5] * sc[23]; + + // reaction 391: N2H4 + O2 <=> HO2 + N2H3 + qf[399] = sc[6] * sc[24]; + qr[399] = sc[10] * sc[23]; + + // reaction 392: N2H4 + NH2 <=> N2H3 + NH3 + qf[400] = sc[12] * sc[24]; + qr[400] = sc[11] * sc[23]; + + // reaction 393: N2H4 + NH <=> N2H3 + NH2 + qf[401] = sc[15] * sc[24]; + qr[401] = sc[12] * sc[23]; + + // reaction 394: N + N2H4 <=> N2H3 + NH + qf[402] = sc[16] * sc[24]; + qr[402] = sc[15] * sc[23]; + + // reaction 395: N2H4 + NO <=> HNO + N2H3 + qf[403] = sc[18] * sc[24]; + qr[403] = sc[17] * sc[23]; + + // reaction 396: N2H4 + NO2 <=> HONO + N2H3 + qf[404] = sc[13] * sc[24]; + qr[404] = sc[14] * sc[23]; + + // reaction 397: N2H4 + O <=> H2O + N2H2 + qf[405] = sc[3] * sc[24]; + qr[405] = sc[5] * sc[22]; + + // reaction 398: H + N2H4 <=> NH2 + NH3 + qf[406] = sc[2] * sc[24]; + qr[406] = sc[11] * sc[12]; + + // reaction 401: H + N2H3 <=> H2 + N2H2 + qf[407] = sc[2] * sc[23]; + qr[407] = sc[1] * sc[22]; + + // reaction 402: N2H3 + O <=> N2H2 + OH + qf[408] = sc[3] * sc[23]; + qr[408] = sc[4] * sc[22]; + + // reaction 403: N2H3 + OH <=> H2O + N2H2 + qf[409] = sc[4] * sc[23]; + qr[409] = sc[5] * sc[22]; + + // reaction 404: HO2 + N2H3 <=> H2O2 + N2H2 + qf[410] = sc[10] * sc[23]; + qr[410] = sc[9] * sc[22]; + + // reaction 405: N2H3 + NH <=> N2H2 + NH2 + qf[411] = sc[15] * sc[23]; + qr[411] = sc[12] * sc[22]; + + // reaction 406: N2H3 + NH2 <=> N2H2 + NH3 + qf[412] = sc[12] * sc[23]; + qr[412] = sc[11] * sc[22]; + + // reaction 407: H + N2H3 <=> NH + NH3 + qf[413] = sc[2] * sc[23]; + qr[413] = sc[11] * sc[15]; + + // reaction 408: N2H3 + O <=> HNO + NH2 + qf[414] = sc[3] * sc[23]; + qr[414] = sc[12] * sc[17]; + + // reaction 409: N2H3 + O => H + NH2 + NO + qf[415] = sc[3] * sc[23]; + qr[415] = 0.0; + + // reaction 410: N2H3 + OH <=> HNO + NH3 + qf[416] = sc[4] * sc[23]; + qr[416] = sc[11] * sc[17]; + + // reaction 412: H + N2H2 <=> H2 + NNH + qf[417] = sc[2] * sc[22]; + qr[417] = sc[1] * sc[20]; + + // reaction 413: N2H2 + O <=> NNH + OH + qf[418] = sc[3] * sc[22]; + qr[418] = sc[4] * sc[20]; + + // reaction 414: N2H2 + OH <=> H2O + NNH + qf[419] = sc[4] * sc[22]; + qr[419] = sc[5] * sc[20]; + + // reaction 415: N2H2 + NH <=> NH2 + NNH + qf[420] = sc[15] * sc[22]; + qr[420] = sc[12] * sc[20]; + + // reaction 416: N2H2 + NH2 <=> NH3 + NNH + qf[421] = sc[12] * sc[22]; + qr[421] = sc[11] * sc[20]; + + // reaction 417: N2H2 + NO <=> N2O + NH2 + qf[422] = sc[18] * sc[22]; + qr[422] = sc[12] * sc[21]; + + // reaction 418: NNH <=> H + N2 + qf[423] = sc[20]; + qr[423] = sc[2] * sc[7]; + + // reaction 419: NNH + O <=> N2 + OH + qf[424] = sc[3] * sc[20]; + qr[424] = sc[4] * sc[7]; + + // reaction 420: NNH + O2 <=> HO2 + N2 + qf[425] = sc[6] * sc[20]; + qr[425] = sc[7] * sc[10]; + + // reaction 421: HO2 + NNH <=> H2O2 + N2 + qf[426] = sc[10] * sc[20]; + qr[426] = sc[7] * sc[9]; + + // reaction 422: NH + NNH <=> N2 + NH2 + qf[427] = sc[15] * sc[20]; + qr[427] = sc[7] * sc[12]; + + // reaction 423: H + NNH <=> H2 + N2 + qf[428] = sc[2] * sc[20]; + qr[428] = sc[1] * sc[7]; + + // reaction 424: NNH + OH <=> H2O + N2 + qf[429] = sc[4] * sc[20]; + qr[429] = sc[5] * sc[7]; + + // reaction 425: NNH + NO <=> HNO + N2 + qf[430] = sc[18] * sc[20]; + qr[430] = sc[7] * sc[17]; + + // reaction 426: NH2 + NNH <=> N2 + NH3 + qf[431] = sc[12] * sc[20]; + qr[431] = sc[7] * sc[11]; + + // reaction 427: NNH + O <=> NH + NO + qf[432] = sc[3] * sc[20]; + qr[432] = sc[15] * sc[18]; + + // reaction 428: NNH + O <=> H + N2O + qf[433] = sc[3] * sc[20]; + qr[433] = sc[2] * sc[21]; + + // reaction 430: HO2 + NO <=> NO2 + OH + qf[434] = sc[10] * sc[18]; + qr[434] = sc[4] * sc[13]; + + // reaction 432: H + NO2 <=> NO + OH + qf[435] = sc[2] * sc[13]; + qr[435] = sc[4] * sc[18]; + + // reaction 433: NO2 + O <=> NO + O2 + qf[436] = sc[3] * sc[13]; + qr[436] = sc[6] * sc[18]; + + // reaction 434: NO2 + O <=> NO + O2 + qf[437] = sc[3] * sc[13]; + qr[437] = sc[6] * sc[18]; + + // reaction 435: 2 NO2 <=> 2 NO + O2 + qf[438] = (sc[13] * sc[13]); + qr[438] = sc[6] * (sc[18] * sc[18]); + + // reaction 436: H2 + NO2 <=> H + HONO + qf[439] = sc[1] * sc[13]; + qr[439] = sc[2] * sc[14]; + + // reaction 437: HO2 + NO2 <=> HONO + O2 + qf[440] = sc[10] * sc[13]; + qr[440] = sc[6] * sc[14]; + + // reaction 439: H + N2O <=> N2 + OH + qf[441] = sc[2] * sc[21]; + qr[441] = sc[4] * sc[7]; + + // reaction 440: H + N2O <=> N2 + OH + qf[442] = sc[2] * sc[21]; + qr[442] = sc[4] * sc[7]; + + // reaction 441: N2O + O <=> 2 NO + qf[443] = sc[3] * sc[21]; + qr[443] = (sc[18] * sc[18]); + + // reaction 442: N2O + O <=> N2 + O2 + qf[444] = sc[3] * sc[21]; + qr[444] = sc[6] * sc[7]; + + // reaction 443: N2O + OH <=> HO2 + N2 + qf[445] = sc[4] * sc[21]; + qr[445] = sc[7] * sc[10]; + + // reaction 444: N2O + OH <=> HNO + NO + qf[446] = sc[4] * sc[21]; + qr[446] = sc[17] * sc[18]; + + // reaction 445: N2O + NO <=> N2 + NO2 + qf[447] = sc[18] * sc[21]; + qr[447] = sc[7] * sc[13]; + + // reaction 446: HNO <=> H + NO + qf[448] = sc[17]; + qr[448] = sc[2] * sc[18]; + + // reaction 447: H + HNO <=> H2 + NO + qf[449] = sc[2] * sc[17]; + qr[449] = sc[1] * sc[18]; + + // reaction 448: NH3 + NO <=> HNO + NH2 + qf[450] = sc[11] * sc[18]; + qr[450] = sc[12] * sc[17]; + + // reaction 449: HNO + O <=> NO + OH + qf[451] = sc[3] * sc[17]; + qr[451] = sc[4] * sc[18]; + + // reaction 450: HNO + OH <=> H2O + NO + qf[452] = sc[4] * sc[17]; + qr[452] = sc[5] * sc[18]; + + // reaction 451: HNO + OH <=> H2O + NO + qf[453] = sc[4] * sc[17]; + qr[453] = sc[5] * sc[18]; + + // reaction 452: HNO + O2 <=> HO2 + NO + qf[454] = sc[6] * sc[17]; + qr[454] = sc[10] * sc[18]; + + // reaction 453: HNO + NO2 <=> HONO + NO + qf[455] = sc[13] * sc[17]; + qr[455] = sc[14] * sc[18]; + + // reaction 454: HNO + OH <=> H + HONO + qf[456] = sc[4] * sc[17]; + qr[456] = sc[2] * sc[14]; + + // reaction 455: 2 HNO <=> H2O + N2O + qf[457] = (sc[17] * sc[17]); + qr[457] = sc[5] * sc[21]; + + // reaction 457: H + H2NO <=> H2 + HNO + qf[458] = sc[2] * sc[19]; + qr[458] = sc[1] * sc[17]; + + // reaction 458: H2NO + O <=> HNO + OH + qf[459] = sc[3] * sc[19]; + qr[459] = sc[4] * sc[17]; + + // reaction 459: H2NO + OH <=> H2O + HNO + qf[460] = sc[4] * sc[19]; + qr[460] = sc[5] * sc[17]; + + // reaction 460: H2NO + O2 <=> HNO + HO2 + qf[461] = sc[6] * sc[19]; + qr[461] = sc[10] * sc[17]; + + // reaction 461: H2NO + HO2 <=> H2O2 + HNO + qf[462] = sc[10] * sc[19]; + qr[462] = sc[9] * sc[17]; + + // reaction 462: H2NO + NO2 <=> HNO + HONO + qf[463] = sc[13] * sc[19]; + qr[463] = sc[14] * sc[17]; + + // reaction 463: H2NO + NH2 <=> HNO + NH3 + qf[464] = sc[12] * sc[19]; + qr[464] = sc[11] * sc[17]; + + // reaction 464: H2NO + NO <=> 2 HNO + qf[465] = sc[18] * sc[19]; + qr[465] = (sc[17] * sc[17]); + + // reaction 465: NO + OH <=> HONO + qf[466] = sc[4] * sc[18]; + qr[466] = sc[14]; + + // reaction 466: HONO + O <=> NO2 + OH + qf[467] = sc[3] * sc[14]; + qr[467] = sc[4] * sc[13]; + + // reaction 467: HONO + OH <=> H2O + NO2 + qf[468] = sc[4] * sc[14]; + qr[468] = sc[5] * sc[13]; + + // reaction 468: 2 HONO <=> H2O + NO + NO2 + qf[469] = (sc[14] * sc[14]); + qr[469] = sc[5] * sc[13] * sc[18]; + + // reaction 469: H + HONO <=> H2O + NO + qf[470] = sc[2] * sc[14]; + qr[470] = sc[5] * sc[18]; + + // reaction 470: CO + NO2 <=> CO2 + NO + qf[471] = sc[13] * sc[26]; + qr[471] = sc[18] * sc[25]; + + // reaction 471: CO + N2O <=> CO2 + N2 + qf[472] = sc[21] * sc[26]; + qr[472] = sc[7] * sc[25]; + + // reaction 472: HCO + NO <=> CO + HNO + qf[473] = sc[18] * sc[32]; + qr[473] = sc[17] * sc[26]; + + // reaction 473: HCO + HNO <=> CH2O + NO + qf[474] = sc[17] * sc[32]; + qr[474] = sc[18] * sc[33]; + + // reaction 474: HCO + NO2 <=> CO2 + H + NO + qf[475] = sc[13] * sc[32]; + qr[475] = sc[2] * sc[18] * sc[25]; + + // reaction 475: HCO + NO2 <=> CO + HONO + qf[476] = sc[13] * sc[32]; + qr[476] = sc[14] * sc[26]; + + // reaction 476: HCO + NO2 <=> CO + NO + OH + qf[477] = sc[13] * sc[32]; + qr[477] = sc[4] * sc[18] * sc[26]; + + // reaction 477: CH4 + NH2 <=> CH3 + NH3 + qf[478] = sc[12] * sc[27]; + qr[478] = sc[11] * sc[28]; + + // reaction 478: CH4 + NO2 <=> CH3 + HONO + qf[479] = sc[13] * sc[27]; + qr[479] = sc[14] * sc[28]; + + // reaction 479: CH4 + NO2 <=> CH3 + HONO + qf[480] = sc[13] * sc[27]; + qr[480] = sc[14] * sc[28]; + + // reaction 480: CH3 + NH2 <=> CH4 + NH + qf[481] = sc[12] * sc[28]; + qr[481] = sc[15] * sc[27]; + + // reaction 481: CH3 + NH2 <=> CH2 + NH3 + qf[482] = sc[12] * sc[28]; + qr[482] = sc[11] * sc[31]; + + // reaction 482: CH3 + H2NO <=> CH3O + NH2 + qf[483] = sc[19] * sc[28]; + qr[483] = sc[12] * sc[35]; + + // reaction 483: CH3 + H2NO <=> CH4 + HNO + qf[484] = sc[19] * sc[28]; + qr[484] = sc[17] * sc[27]; + + // reaction 484: CH3 + HNO <=> CH4 + NO + qf[485] = sc[17] * sc[28]; + qr[485] = sc[18] * sc[27]; + + // reaction 485: CH3 + NO <=> H2CN + OH + qf[486] = sc[18] * sc[28]; + qr[486] = sc[4] * sc[52]; + + // reaction 486: CH3 + NO2 <=> CH3O + NO + qf[487] = sc[13] * sc[28]; + qr[487] = sc[18] * sc[35]; + + // reaction 487: CH2 + NO2 <=> CH2O + NO + qf[488] = sc[13] * sc[31]; + qr[488] = sc[18] * sc[33]; + + // reaction 488: CH3O + NO <=> CH2O + HNO + qf[489] = sc[18] * sc[35]; + qr[489] = sc[17] * sc[33]; + + // reaction 489: CH3O + NO <=> CH2O + HNO + qf[490] = sc[18] * sc[35]; + qr[490] = sc[17] * sc[33]; + + // reaction 490: CH3O + NO2 <=> CH2O + HONO + qf[491] = sc[13] * sc[35]; + qr[491] = sc[14] * sc[33]; + + // reaction 491: CH2OH + NO2 <=> CH2O + HONO + qf[492] = sc[13] * sc[44]; + qr[492] = sc[14] * sc[33]; + + // reaction 492: CH3O2 + NO <=> CH3O + NO2 + qf[493] = sc[18] * sc[29]; + qr[493] = sc[13] * sc[35]; + + // reaction 494: CH3NO2 <=> CH3O + NO + qf[494] = sc[53]; + qr[494] = sc[18] * sc[35]; + + // reaction 495: CH3OH + NH2 <=> CH3O + NH3 + qf[495] = sc[12] * sc[37]; + qr[495] = sc[11] * sc[35]; + + // reaction 496: CH3OH + NH2 <=> CH2OH + NH3 + qf[496] = sc[12] * sc[37]; + qr[496] = sc[11] * sc[44]; + + // reaction 497: CH2OH + NH2 <=> CH2O + NH3 + qf[497] = sc[12] * sc[44]; + qr[497] = sc[11] * sc[33]; + + // reaction 498: CH2OH + NH2 <=> CH3OH + NH + qf[498] = sc[12] * sc[44]; + qr[498] = sc[15] * sc[37]; + + // reaction 499: CH3O + NH2 <=> CH2O + NH3 + qf[499] = sc[12] * sc[35]; + qr[499] = sc[11] * sc[33]; + + // reaction 500: H2CN + O2 <=> CH2O + NO + qf[500] = sc[6] * sc[52]; + qr[500] = sc[18] * sc[33]; + + // reaction 501: C2H6 + NO2 <=> C2H5 + HONO + qf[501] = sc[13] * sc[39]; + qr[501] = sc[14] * sc[38]; + + // reaction 502: C2H6 + NO2 <=> C2H5 + HONO + qf[502] = sc[13] * sc[39]; + qr[502] = sc[14] * sc[38]; + + // reaction 503: C2H5 + NO2 <=> C2H5O + NO + qf[503] = sc[13] * sc[38]; + qr[503] = sc[18] * sc[47]; + + // reaction 504: C2H5O + NO <=> CH3CHO + HNO + qf[504] = sc[18] * sc[47]; + qr[504] = sc[17] * sc[48]; + + // reaction 505: C2H5O + NO2 <=> CH3CHO + HONO + qf[505] = sc[13] * sc[47]; + qr[505] = sc[14] * sc[48]; + + // reaction 506: CH2CHO + NO2 <=> CH2CO + HONO + qf[506] = sc[13] * sc[41]; + qr[506] = sc[14] * sc[42]; + + // reaction 507: C2H5O2 + NO <=> C2H5O + NO2 + qf[507] = sc[18] * sc[45]; + qr[507] = sc[13] * sc[47]; + + // reaction 508: C2H4 + NO2 <=> C2H3 + HONO + qf[508] = sc[13] * sc[34]; + qr[508] = sc[14] * sc[40]; + + // reaction 509: CH2CO + NO2 <=> HCCO + HONO + qf[509] = sc[13] * sc[42]; + qr[509] = sc[14] * sc[49]; + + // reaction 510: CH2O + NO2 <=> HCO + HONO + qf[510] = sc[13] * sc[33]; + qr[510] = sc[14] * sc[32]; + + // reaction 511: C2H3 + NO2 <=> CH2CHO + NO + qf[511] = sc[13] * sc[40]; + qr[511] = sc[18] * sc[41]; + + // reaction 512: C3H8 + NO2 <=> HONO + NC3H7 + qf[512] = sc[13] * sc[50]; + qr[512] = sc[14] * sc[51]; + + // reaction 513: C3H8 + NO2 <=> HONO + NC3H7 + qf[513] = sc[13] * sc[50]; + qr[513] = sc[14] * sc[51]; + + // reaction 514: C3H8 + NO2 <=> HONO + IC3H7 + qf[514] = sc[13] * sc[50]; + qr[514] = sc[14] * sc[55]; + + // reaction 515: C3H8 + NO2 <=> HONO + IC3H7 + qf[515] = sc[13] * sc[50]; + qr[515] = sc[14] * sc[55]; + + // reaction 516: HNO + NC3H7 <=> C3H8 + NO + qf[516] = sc[17] * sc[51]; + qr[516] = sc[18] * sc[50]; + + // reaction 517: HNO + IC3H7 <=> C3H8 + NO + qf[517] = sc[17] * sc[55]; + qr[517] = sc[18] * sc[50]; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 61; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[61]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: H2 + M <=> 2 H + M + k_f = 45770000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); + Corr = mixture + (-0.17) * sc[0] + (1.5) * sc[1] + (11) * sc[5] + + (-1) * sc[6] + (2.8) * sc[25] + (0.9) * sc[26] + sc[27] + (2) * sc[39]; + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(g_RT[1] - 2.000000 * g_RT[2])) * (refCinv); + // reaction 1: H2 + O <=> H + OH + k_f = 124 * exp((1.686) * logT - (4042.33947640931) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])); + // reaction 2: H2 + O <=> H + OH + k_f = 43800000000 * exp((-0.34) * logT - (17916.0229526454) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])); + // reaction 3: H2 + OH <=> H + H2O + k_f = 220 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[4] - g_RT[5])); + // reaction 4: 2 H + O2 <=> H2 + O2 + k_f = 88000000000 * exp((-1.835) * logT - (402.573332643776) * invT); + qf[31] *= k_f; + qr[31] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2])) * (refC); + // reaction 5: 2 H + O2 <=> 2 OH + k_f = 40000000000 * exp((-1.835) * logT - (402.573332643776) * invT); + qf[50] *= k_f; + qr[50] *= + k_f * exp(-(2.000000 * g_RT[2] - 2.000000 * g_RT[4] + g_RT[6])) * (refC); + // reaction 6: H + O + O2 <=> OH + O2 + k_f = 73500000000 * exp((-1.835) * logT - (402.573332643776) * invT); + qf[32] *= k_f; + qr[32] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC); + // reaction 7: H + OH + O2 <=> H2O + O2 + k_f = 25600000000 * exp((-1.835) * logT - (402.573332643776) * invT); + qf[33] *= k_f; + qr[33] *= k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5])) * (refC); + // reaction 8: 2 O + M <=> O2 + M + k_f = 6165 * exp((-0.5) * logT); + Corr = mixture + (-0.17) * sc[0] + (1.5) * sc[1] + (11) * sc[5] + + (-0.17) * sc[8] + (2.8) * sc[25] + (0.9) * sc[26] + sc[27] + + (2) * sc[39]; + qf[34] *= Corr * k_f; + qr[34] *= Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[6])) * (refC); + // reaction 9: H + O2 <=> O + OH + k_f = 104000000 * exp(-(7692.16995349094) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 10: H + OH (+M) <=> H2O (+M) + k_f = 25000000 * exp((0.234) * logT - (-57.366699901738) * invT); + Corr = mixture + (-0.43) * sc[0] + (0.5) * sc[1] + (12) * sc[5] + + (-1) * sc[6] + (-0.6) * sc[8]; + redP = + Corr / k_f * 4530000000 * exp(-1.81 * logT - (247.582599575922) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.27) * exp(-T * 1e+30) + 0.73 * exp(-T * 1e-30) + exp(-1e+30 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5])) * (refC); + // reaction 11: 2 OH <=> H2O + O + k_f = 2.88 * exp((1.79) * logT - (-880.629165158259) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[5])); + // reaction 12: H + O + M <=> OH + M + k_f = 4714000 * exp((-1) * logT); + Corr = mixture + (-0.25) * sc[0] + (1.5) * sc[1] + (11) * sc[5] + + (-1) * sc[6] + (-0.25) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + + (2) * sc[39]; + qf[35] *= Corr * k_f; + qr[35] *= Corr * k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC); + // reaction 13: H2O2 (+M) <=> 2 OH (+M) + k_f = 2000000000000 * exp((0.9) * logT - (24531.3092413143) * invT); + Corr = mixture + (-0.12) * sc[0] + sc[1] + (8) * sc[5] + (0.5) * sc[6] + + (0.5) * sc[7] + (8.9) * sc[9] + (0.86) * sc[25] + (1.4) * sc[26]; + redP = + Corr / k_f * 2.35302e+18 * exp(-2.2929 * logT - (24528.4912279858) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10((0.57) * exp(-T * 1e+30) + 0.43 * exp(-T * 1e-30) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[9])) * (refCinv); + // reaction 14: H + H2O2 <=> H2O + OH + k_f = 24100000 * exp(-(1997.77016324474) * invT); + qf[53] *= k_f; + qr[53] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[5] + g_RT[9])); + // reaction 15: H + H2O2 <=> H2 + HO2 + k_f = 16500 * exp((1) * logT - (3019.29999482832) * invT); + qf[54] *= k_f; + qr[54] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[10])); + // reaction 16: H2O2 + O <=> HO2 + OH + k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); + qf[55] *= k_f; + qr[55] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[9] - g_RT[10])); + // reaction 17: H2O2 + OH <=> H2O + HO2 + k_f = 1740000 * exp(-(160.022899725901) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10])); + // reaction 18: H2O2 + OH <=> H2O + HO2 + k_f = 75900000 * exp(-(3657.88194373451) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10])); + // reaction 19: H + HO2 <=> H2 + O2 + k_f = 2.8 * exp((2.09) * logT - (-730.167382082648) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[6] + g_RT[10])); + // reaction 20: H + HO2 <=> 2 OH + k_f = 70790000 * exp(-(148.448916412392) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[10])); + // reaction 21: HO2 + O <=> O2 + OH + k_f = 32500000; + qf[60] *= k_f; + qr[60] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[6] + g_RT[10])); + // reaction 22: HO2 + OH <=> H2O + O2 + k_f = 193000000000000 * exp((-2.49) * logT - (293.999304829749) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10])); + // reaction 23: HO2 + OH <=> H2O + O2 + k_f = 1210 * exp((1.24) * logT - (-657.996047872935) * invT); + qf[62] *= k_f; + qr[62] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10])); + // reaction 24: 2 HO2 <=> H2O2 + O2 + k_f = 1.93e-08 * exp((4.12) * logT - (-2495.95466239141) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(-g_RT[6] - g_RT[9] + 2.000000 * g_RT[10])); + // reaction 25: 2 HO2 <=> O2 + 2 OH + k_f = 641000000000 * exp((-1.54) * logT - (4297.47032597231) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-2.000000 * g_RT[4] - g_RT[6] + 2.000000 * g_RT[10])) * + (refCinv); + // reaction 26: H + O2 (+M) <=> HO2 (+M) + k_f = 4660000 * exp((0.44) * logT); + Corr = mixture + (-1) * sc[0] + sc[1] + (16.6) * sc[5] + (-1) * sc[7] + + (-1) * sc[8] + (2.25) * sc[25] + (3) * sc[26] + sc[27]; + redP = Corr / k_f * 40662000 * exp(-1.4 * logT - (-90.8492271943867) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = + log10((0.5) * exp(-T * 1) + 0.5 * exp(-T * 1e-10) + exp(-1e+30 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * (refC); + // reaction 27: H + O2 (+N2) <=> HO2 (+N2) + k_f = 4660000 * exp((0.44) * logT); + Corr = mixture; + redP = + Corr / k_f * 191000000 * exp(-1.5568 * logT - (127.746582781186) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = + log10((0.5) * exp(-T * 1) + 0.5 * exp(-T * 1e-10) + exp(-1e+30 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * (refC); + // reaction 28: H + O2 (+HE) <=> HO2 (+HE) + k_f = 4660000 * exp((0.44) * logT); + Corr = mixture; + redP = Corr / k_f * 12160000 * exp(-1.23 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.33) * exp(-T * 1e+30) + 0.67 * exp(-T * 1e-30) + exp(-1e+30 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * (refC); + // reaction 29: H + O2 + AR <=> HO2 + AR + k_f = 6885210 * exp((-1.1925) * logT - (30.869172182125) * invT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * (refC); + // reaction 30: CO + O (+M) <=> CO2 (+M) + k_f = 13620 * exp(-(1199.66853127845) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[1] + (11) * sc[5] + (-0.3) * sc[8] + + (2.6) * sc[25] + (0.75) * sc[26]; + redP = + Corr / k_f * 1173000000000 * exp(-2.79 * logT - (2108.98104638758) * invT); + Corr = redP / (1. + redP); + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[3] - g_RT[25] + g_RT[26])) * (refC); + // reaction 31: CO + OH <=> CO2 + H + k_f = 0.750086818110789 * + exp((1.74783886292387) * logT - (-366.128076728112) * invT); + qf[65] *= k_f; + qr[65] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[25] + g_RT[26])); + // reaction 32: CO + HO2 <=> CO2 + OH + k_f = 0.00835 * exp((2.55) * logT - (8333.26798572616) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(-g_RT[4] + g_RT[10] - g_RT[25] + g_RT[26])); + // reaction 33: CO + O2 <=> CO2 + O + k_f = 1119000 * exp(-(24003.4349588851) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[25] + g_RT[26])); + // reaction 34: CH3 + H (+M) <=> CH4 (+M) + k_f = 69300000 * exp((0.18) * logT); + Corr = mixture + (-0.3) * sc[0] + (1.86) * sc[1] + (7.57) * sc[5] + + (0.43) * sc[7] + (1.86) * sc[25] + (1.14) * sc[26] + (1.86) * sc[27] + + (3.29) * sc[39]; + redP = + Corr / k_f * 1.134e+19 * exp(-4.115 * logT - (1126.19889807096) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3) * exp(-T * 9.93739441518434e-05) + + 0.7 * exp(-T * 0.00219250164437623) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[2] - g_RT[27] + g_RT[28])) * (refC); + // reaction 35: CH4 + H <=> CH3 + H2 + k_f = 0.00408 * exp((3.16) * logT - (4406.16512578613) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[27] - g_RT[28])); + // reaction 36: CH4 + O <=> CH3 + OH + k_f = 4.9 * exp((2.2) * logT - (3819.91771012363) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[27] - g_RT[28])); + // reaction 37: CH4 + OH <=> CH3 + H2O + k_f = 5.65476 * exp((1.9369) * logT - (1336.6793328771) * invT); + qf[70] *= k_f; + qr[70] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[27] - g_RT[28])); + // reaction 38: CH4 + HO2 <=> CH3 + H2O2 + k_f = 1.12e-05 * exp((3.74) * logT - (10572.0789318914) * invT); + qf[71] *= k_f; + qr[71] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28])); + // reaction 39: CH3O2 + CH4 <=> CH3 + CH3O2H + k_f = 4.45e-09 * exp((4.691) * logT - (9997.90871620817) * invT); + qf[72] *= k_f; + qr[72] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[29] - g_RT[30])); + // reaction 40: CH3 + HO2 <=> CH4 + O2 + k_f = 0.00194633 * exp((2.83) * logT - (-1876.9981634516) * invT); + qf[73] *= k_f; + qr[73] *= k_f * exp(-(-g_RT[6] + g_RT[10] - g_RT[27] + g_RT[28])); + // reaction 41: CH2 + CH4 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + qf[74] *= k_f; + qr[74] *= k_f * exp(-(g_RT[27] - 2.000000 * g_RT[28] + g_RT[31])); + // reaction 42: CH2 + H (+M) <=> CH3 (+M) + k_f = 600000000; + Corr = mixture + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + sc[25] + + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - (805.146665287552) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.438) * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[2] - g_RT[28] + g_RT[31])) * (refC); + // reaction 43: CH2 + O2 => CO2 + 2 H + k_f = 4620 * exp((0.993) * logT - (100.643333160944) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(-2.000000 * g_RT[2] + g_RT[6] - g_RT[25] + g_RT[31])) * + (refCinv); + // reaction 44: CH2 + O2 <=> CH2O + O + k_f = 0.156 * exp((2.42) * logT - (807.15953195077) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[31] - g_RT[33])); + // reaction 45: CH2 + O => CO + 2 H + k_f = 50000000; + qf[77] *= k_f; + qr[77] *= k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3] - g_RT[26] + g_RT[31])) * + (refCinv); + // reaction 46: CH2 + H2 <=> CH3 + H + k_f = 0.44 * exp((2.39) * logT - (3698.64249366469) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[28] + g_RT[31])); + // reaction 47: CH2 + OH <=> CH2O + H + k_f = 28000000 * exp((0.1228) * logT - (-81.0178831945599) * invT); + qf[79] *= k_f; + qr[79] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[31] - g_RT[33])); + // reaction 48: 2 CH2 => C2H2 + 2 H + k_f = 70000000 * exp((0.0022) * logT - (4.02573332643776) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(-2.000000 * g_RT[2] + 2.000000 * g_RT[31] - g_RT[43])) * + (refCinv); + // reaction 49: 2 CH2 <=> C2H2 + H2 + k_f = 18000000 * exp((0.0022) * logT - (4.02573332643776) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[31] - g_RT[43])); + // reaction 50: CH2 + CH3 <=> C2H4 + H + k_f = 1200000000 * exp((-0.3432) * logT - (76.9921498681221) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(-g_RT[2] + g_RT[28] + g_RT[31] - g_RT[34])); + // reaction 51: CH3 + O2 (+M) <=> CH3O2 (+M) + k_f = 7812 * exp((0.9) * logT); + Corr = mixture; + redP = Corr / k_f * 6850000000000 * exp(-3 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4) * exp(-T * 0.001) + 0.6 * exp(-T * 0.0142857142857143) + + exp(-1700 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[6] + g_RT[28] - g_RT[29])) * (refC); + // reaction 52: CH3 + O2 <=> CH3O + O + k_f = 7546000 * exp(-(14251.0959755897) * invT); + qf[83] *= k_f; + qr[83] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[28] - g_RT[35])); + // reaction 53: CH3 + O2 <=> CH2O + OH + k_f = 6.969e-05 * exp((2.858) * logT - (4916.95017024455) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[28] - g_RT[33])); + // reaction 54: CH3O2 <=> CH2O + OH + k_f = 4.45e+24 * exp((-6.39) * logT - (16772.2114712713) * invT); + qf[85] *= k_f; + qr[85] *= k_f * exp(-(-g_RT[4] + g_RT[29] - g_RT[33])) * (refCinv); + // reaction 55: CH3O2 <=> CH2O2H + k_f = 227231 * exp((2.3807) * logT - (20938.6944991346) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(g_RT[29] - g_RT[36])); + // reaction 56: CH3 + O <=> CH2O + H + k_f = 55400000 * exp((0.05) * logT - (-68.4374665494419) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[28] - g_RT[33])); + // reaction 57: CH3 + OH <=> CH2 + H2O + k_f = 0.04293 * exp((2.568) * logT - (2011.75958655411) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[28] - g_RT[31])); + // reaction 58: CH3 + OH <=> CH2O + H2 + k_f = 16.5 * exp((0.973) * logT - (-1011.46549826749) * invT); + qf[89] *= k_f; + qr[89] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[28] - g_RT[33])); + // reaction 59: CH3 + OH <=> CH2OH + H + k_f = 30459 * exp((0.833) * logT - (1796.48349692285) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[44])); + // reaction 60: CH3 + OH <=> CH3O + H + k_f = 1230 * exp((1.011) * logT - (6013.4391563664) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[35])); + // reaction 61: CH3 + HO2 <=> CH3O + OH + k_f = 1000000 * exp((0.269) * logT - (-345.961457740745) * invT); + qf[92] *= k_f; + qr[92] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[28] - g_RT[35])); + // reaction 62: CH3O2 + O <=> CH3O + O2 + k_f = 36000000; + qf[93] *= k_f; + qr[93] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[29] - g_RT[35])); + // reaction 63: CH3O2 + H <=> CH3O + OH + k_f = 96000000; + qf[94] *= k_f; + qr[94] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[29] - g_RT[35])); + // reaction 64: CH3O2 + HO2 <=> CH3O2H + O2 + k_f = 166000 * exp(-(-880.629165158259) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(-g_RT[6] + g_RT[10] + g_RT[29] - g_RT[30])); + // reaction 65: CH3O2 + OH <=> CH3O + HO2 + k_f = 5110000000 * exp((-0.81) * logT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(g_RT[4] - g_RT[10] + g_RT[29] - g_RT[35])); + // reaction 66: CH3O2 + OH <=> CH3OH + O2 + k_f = 222 * exp((1.04) * logT - (1787.92881360417) * invT); + qf[97] *= k_f; + qr[97] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[29] - g_RT[37])); + // reaction 67: CH3 + CH3O2 <=> CH2O + CH3OH + k_f = 4.39 * exp((1.55) * logT - (-950.827890038018) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(g_RT[28] + g_RT[29] - g_RT[33] - g_RT[37])); + // reaction 68: CH3O2 + HO2 => CH2O + H2O + O2 + k_f = 24700 * exp(-(-790.05016531341) * invT); + qf[99] *= k_f; + qr[99] *= k_f * exp(-(-g_RT[5] - g_RT[6] + g_RT[10] + g_RT[29] - g_RT[33])) * + (refCinv); + // reaction 69: CH3O2H + HO2 <=> CH3O2 + H2O2 + k_f = 0.041 * exp((2.5) * logT - (5135.82929120297) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[29] + g_RT[30])); + // reaction 70: CH3 + CH3O2 <=> 2 CH3O + k_f = 543957 * exp((0.353) * logT - (-734.696332074891) * invT); + qf[101] *= k_f; + qr[101] *= k_f * exp(-(g_RT[28] + g_RT[29] - 2.000000 * g_RT[35])); + // reaction 71: 2 CH3O2 => CH2O + CH3OH + O2 + k_f = 311000000 * exp((-1.61) * logT - (-528.88071576076) * invT); + qf[102] *= k_f; + qr[102] *= k_f * + exp(-(-g_RT[6] + 2.000000 * g_RT[29] - g_RT[33] - g_RT[37])) * + (refCinv); + // reaction 72: 2 CH3O2 => 2 CH3O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[103] *= k_f; + qr[103] *= k_f * + exp(-(-g_RT[6] + 2.000000 * g_RT[29] - 2.000000 * g_RT[35])) * + (refCinv); + // reaction 73: CH3O2H + H <=> CH2O + H2 + OH + k_f = 0.0629 * exp((3.01) * logT - (3526.03917729367) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[4] + g_RT[30] - g_RT[33])) * + (refCinv); + // reaction 74: CH3O2H + H <=> CH3O2 + H2 + k_f = 5.51e-05 * exp((3.56) * logT - (1315.91158107934) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[29] + g_RT[30])); + // reaction 75: CH3O2H + H <=> CH3O + H2O + k_f = 8.413e-06 * exp((3.83) * logT - (1056.75499818991) * invT); + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[30] - g_RT[35])); + // reaction 76: CH3O2H (+M) <=> CH3O + OH (+M) + k_f = 4.04972e+19 * exp((-1.153) * logT - (22267.5890701917) * invT); + Corr = mixture; + redP = + Corr / k_f * 3.80285e+36 * exp(-7.502 * logT - (23528.4487480321) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1625) * exp(-T * 2.73508013784804e-05) + + 0.8375 * exp(-T * 0.00200481154771451) + exp(-9990 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(-g_RT[4] + g_RT[30] - g_RT[35])) * (refCinv); + // reaction 77: CH2O2H <=> CH2O + OH + k_f = 2400000000000 * exp((-0.925) * logT - (788.540515315996) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(-g_RT[4] - g_RT[33] + g_RT[36])) * (refCinv); + // reaction 78: CH3O + OH <=> CH2O + H2O + k_f = 0.00036192 * exp((2.4976) * logT - (950.802729204727) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[35])); + // reaction 79: CH3O2H + O <=> CH2O2H + OH + k_f = 16000000 * exp(-(2390.27916257242) * invT); + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[30] - g_RT[36])); + // reaction 80: CH3O2H + O <=> CH3O2 + OH + k_f = 8700000 * exp(-(2390.27916257242) * invT); + qf[110] *= k_f; + qr[110] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30])); + // reaction 81: CH3O2H + OH <=> CH3O2 + H2O + k_f = 1100000 * exp(-(-219.905682956663) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[29] + g_RT[30])); + // reaction 82: CH3O2H + OH <=> CH2O2H + H2O + k_f = 720000 * exp(-(-129.829899777618) * invT); + qf[112] *= k_f; + qr[112] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[36])); + // reaction 83: CH3OH (+M) <=> CH3 + OH (+M) + k_f = 2.084e+18 * exp((-0.615) * logT - (46567.9721835682) * invT); + Corr = mixture; + redP = Corr / k_f * 1.5e+37 * exp(-6.995 * logT - (49311.3081588693) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2344) * exp(-T * 0.016803898504453) + + 0.7656 * exp(-T * 0.000523560209424084) + exp(-9374 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(-g_RT[4] - g_RT[28] + g_RT[37])) * (refCinv); + // reaction 84: CH3OH (+M) <=> CH2OH + H (+M) + k_f = 0.007896 * exp((5.038) * logT - (42505.4033971936) * invT); + Corr = mixture; + redP = Corr / k_f * 3.39e+36 * exp(-7.244 * logT - (52953.4897426307) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3157) * exp(-T * 2.41004506784277e-05) + + 0.6843 * exp(-T * 2.69912818159734e-05) + exp(-3980 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[44])) * (refCinv); + // reaction 85: CH3OH + H <=> CH2OH + H2 + k_f = 0.00135 * exp((3.2) * logT - (1755.21973032686) * invT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[37] - g_RT[44])); + // reaction 86: CH3OH + H <=> CH3O + H2 + k_f = 0.041 * exp((2.658) * logT - (4640.16087538532) * invT); + qf[114] *= k_f; + qr[114] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[35] + g_RT[37])); + // reaction 87: CH3OH + O <=> CH3O + OH + k_f = 1700000 * exp(-(1149.85008136378) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[35] + g_RT[37])); + // reaction 88: CH3OH + O <=> CH2OH + OH + k_f = 0.388 * exp((2.5) * logT - (1549.90733067854) * invT); + qf[116] *= k_f; + qr[116] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[37] - g_RT[44])); + // reaction 89: CH3OH + OH <=> CH3O + H2O + k_f = 0.00015 * exp((3.03) * logT - (-383.954316009001) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[37])); + // reaction 90: CH3OH + OH <=> CH2OH + H2O + k_f = 0.0308 * exp((2.65) * logT - (-405.944884304667) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[37] - g_RT[44])); + // reaction 91: CH3O + HO2 <=> CH3OH + O2 + k_f = 140000; + qf[119] *= k_f; + qr[119] *= k_f * exp(-(-g_RT[6] + g_RT[10] + g_RT[35] - g_RT[37])); + // reaction 92: CH3OH + O2 <=> CH2OH + HO2 + k_f = 0.358 * exp((2.27) * logT - (21519.8091048059) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[37] - g_RT[44])); + // reaction 93: CH3OH + HO2 <=> CH3O + H2O2 + k_f = 1220000 * exp(-(10099.9107343668) * invT); + qf[121] *= k_f; + qr[121] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[35] + g_RT[37])); + // reaction 94: CH3OH + HO2 <=> CH2OH + H2O2 + k_f = 26100000 * exp(-(9451.5160604774) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[37] - g_RT[44])); + // reaction 95: CH3 + CH3OH <=> CH3O + CH4 + k_f = 0.00322 * exp((2.425) * logT - (4317.34738427159) * invT); + qf[123] *= k_f; + qr[123] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[35] + g_RT[37])); + // reaction 96: CH3OH + HCO <=> CH2O + CH2OH + k_f = 0.00963 * exp((2.9) * logT - (6597.17048869988) * invT); + qf[124] *= k_f; + qr[124] *= k_f * exp(-(g_RT[32] - g_RT[33] + g_RT[37] - g_RT[44])); + // reaction 97: CH3O + CH3OH <=> CH2OH + CH3OH + k_f = 300000 * exp(-(2050.10469648843) * invT); + qf[125] *= k_f; + qr[125] *= k_f * exp(-(g_RT[35] + g_RT[37] - g_RT[37] - g_RT[44])); + // reaction 98: CH3O2 + CH3OH <=> CH3O + CH3O2H + k_f = 7.94e-10 * exp((4.71) * logT - (6843.74665494419) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[35] + g_RT[37])); + // reaction 99: CH2OH + O2 <=> CH2O + HO2 + k_f = 72000000 * exp(-(1880.01746344643) * invT); + qf[127] *= k_f; + qr[127] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44])); + // reaction 100: CH2OH + O2 <=> CH2O + HO2 + k_f = 29000000000 * exp((-1.5) * logT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44])); + // reaction 101: CH2OH + H <=> CH2O + H2 + k_f = 4 * exp((1.86) * logT - (73.9728498732938) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[44])); + // reaction 102: CH2OH + HO2 <=> CH2O + H2O2 + k_f = 12000000; + qf[130] *= k_f; + qr[130] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[44])); + // reaction 103: CH2OH + CH3O2 <=> CH2O + CH3O2H + k_f = 6.18752e-07 * exp((2.69) * logT - (-1725.02673037858) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[33] + g_RT[44])); + // reaction 104: CH2OH + CH3O <=> CH2O + CH3OH + k_f = 24000000; + qf[132] *= k_f; + qr[132] *= k_f * exp(-(-g_RT[33] + g_RT[35] - g_RT[37] + g_RT[44])); + // reaction 105: CH2OH + OH <=> CH2O + H2O + k_f = 24000000; + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[44])); + // reaction 106: CH2OH + O <=> CH2O + OH + k_f = 42000000; + qf[134] *= k_f; + qr[134] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[44])); + // reaction 107: 2 CH2OH <=> CH2O + CH3OH + k_f = 3000000; + qf[135] *= k_f; + qr[135] *= k_f * exp(-(-g_RT[33] - g_RT[37] + 2.000000 * g_RT[44])); + // reaction 108: CH3O + O2 <=> CH2O + HO2 + k_f = 61770 * exp((0.009) * logT - (1302.82794776842) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[35])); + // reaction 109: CH3O + H <=> CH2O + H2 + k_f = 20000000; + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[35])); + // reaction 110: CH3O + HO2 <=> CH2O + H2O2 + k_f = 301000; + qf[138] *= k_f; + qr[138] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[35])); + // reaction 111: CH3 + CH3O <=> CH2O + CH4 + k_f = 12000000; + qf[139] *= k_f; + qr[139] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[33] + g_RT[35])); + // reaction 112: 2 CH3O <=> CH2O + CH3OH + k_f = 0.144 * exp((2.45) * logT - (-1137.26966471867) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(-g_RT[33] + 2.000000 * g_RT[35] - g_RT[37])); + // reaction 113: H + HCO (+M) <=> CH2O (+M) + k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + Corr = mixture; + redP = + Corr / k_f * 1350000000000 * exp(-2.57 * logT - (717.083748771726) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2176) * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[2] + g_RT[32] - g_RT[33])) * (refC); + // reaction 114: CO + H2 (+M) <=> CH2O (+M) + k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + Corr = mixture; + redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42445.3193272965) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0679999999999999) * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[1] + g_RT[26] - g_RT[33])) * (refC); + // reaction 115: CH2O + O2 <=> HCO + HO2 + k_f = 8070000000 * exp(-(26881.8342872881) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[32] + g_RT[33])); + // reaction 116: CH2O + O <=> HCO + OH + k_f = 6260 * exp((1.15) * logT - (1137.26966471867) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[32] + g_RT[33])); + // reaction 117: CH2O + H <=> H2 + HCO + k_f = 0.106912 * exp((2.7309) * logT - (949.640298706719) * invT); + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[32] + g_RT[33])); + // reaction 118: CH2O + OH <=> H2O + HCO + k_f = 2185 * exp((1.1782) * logT - (-289.862863836835) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])); + // reaction 119: CH2O + HO2 <=> H2O2 + HCO + k_f = 7.1e-09 * exp((4.517) * logT - (3311.16566099506) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[32] + g_RT[33])); + // reaction 120: CH2O + CH3 <=> CH4 + HCO + k_f = 2.93e-08 * exp((4.3) * logT - (1424.60638089316) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[32] + g_RT[33])); + // reaction 121: CH2O + CH3O <=> CH3OH + HCO + k_f = 662000 * exp(-(1154.37903135603) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[35] - g_RT[37])); + // reaction 122: CH2O + CH3O2 <=> CH3O2H + HCO + k_f = 1990000 * exp(-(5867.50632328303) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[32] + g_RT[33])); + // reaction 123: CH2O + OH => CO + H + H2O + k_f = 256500 * exp((0.693) * logT - (4714.48597692468) * invT); + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[5] - g_RT[26] + g_RT[33])) * + (refCinv); + // reaction 124: CH2O + H => CO + H2 + H + k_f = 19.4 * exp((2.192) * logT - (5907.91462154715) * invT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(-g_RT[1] - g_RT[26] + g_RT[33])) * (refCinv); + // reaction 125: HCO + M <=> CO + H + M + k_f = 475000 * exp((0.66) * logT - (7482.83182051618) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + sc[25] + (0.5) * sc[26] + sc[27] + + (2) * sc[39]; + qf[38] *= Corr * k_f; + qr[38] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[26] + g_RT[32])) * (refCinv); + // reaction 126: HCO + O2 <=> CO + HO2 + k_f = 12000 * exp((0.807) * logT - (-365.838516040031) * invT); + qf[150] *= k_f; + qr[150] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[26] + g_RT[32])); + // reaction 127: HCO + O <=> CO + OH + k_f = 30200000; + qf[151] *= k_f; + qr[151] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[32])); + // reaction 128: H + HCO <=> CO + H2 + k_f = 9360000 * exp((0.325) * logT - (-64.4117332230041) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[26] + g_RT[32])); + // reaction 129: HCO + OH <=> CO + H2O + k_f = 30110000; + qf[153] *= k_f; + qr[153] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[26] + g_RT[32])); + // reaction 130: CH3 + HCO <=> CH4 + CO + k_f = 26500000; + qf[154] *= k_f; + qr[154] *= k_f * exp(-(-g_RT[26] - g_RT[27] + g_RT[28] + g_RT[32])); + // reaction 131: 2 HCO <=> CH2O + CO + k_f = 27000000; + qf[155] *= k_f; + qr[155] *= k_f * exp(-(-g_RT[26] + 2.000000 * g_RT[32] - g_RT[33])); + // reaction 132: HCO + O <=> CO2 + H + k_f = 30000000; + qf[156] *= k_f; + qr[156] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[25] + g_RT[32])); + // reaction 133: HCO + HO2 => CO2 + H + OH + k_f = 30000000; + qf[157] *= k_f; + qr[157] *= k_f * exp(-(-g_RT[2] - g_RT[4] + g_RT[10] - g_RT[25] + g_RT[32])) * + (refCinv); + // reaction 134: 2 HCO => 2 CO + H2 + k_f = 3000000; + qf[158] *= k_f; + qr[158] *= k_f * + exp(-(-g_RT[1] - 2.000000 * g_RT[26] + 2.000000 * g_RT[32])) * + (refCinv); + // reaction 135: CH2OH (+M) <=> CH2O + H (+M) + k_f = 56692000000 * exp((0.811) * logT - (19919.8317158798) * invT); + Corr = mixture + (-0.33) * sc[0] + sc[1] + (5) * sc[5] + (-0.15) * sc[8] + + sc[25] + (0.5) * sc[26] + sc[27] + (1.5) * sc[33] + (2) * sc[39]; + redP = + Corr / k_f * 2.6923e+15 * exp(-1.99 * logT - (12077.1999793133) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.156) * exp(-T * 0.00111111111111111) + 0.844 * exp(-T * 1) + + exp(-3315 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[33] + g_RT[44])) * (refCinv); + // reaction 136: CH3O (+M) <=> CH2O + H (+M) + k_f = 11300000000 * exp((1.21) * logT - (12119.9230742401) * invT); + Corr = mixture + (-0.33) * sc[0] + sc[1] + (5) * sc[5] + (-0.15) * sc[8] + + sc[25] + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = + Corr / k_f * 60220000000 * exp(-0.547 * logT - (9069.92686279769) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.659) * exp(-T * 0.0357142857142857) + 0.341 * exp(-T * 0.001) + + exp(-2339 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[33] + g_RT[35])) * (refCinv); + // reaction 137: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + + sc[25] + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.158) * exp(-T * 0.008) + 0.842 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(g_RT[2] + g_RT[38] - g_RT[39])) * (refC); + // reaction 138: 2 CH3 (+M) <=> C2H6 (+M) + k_f = 235000000 * exp((-0.337) * logT - (-2.48639354574112) * invT); + Corr = mixture + (4) * sc[5] + (2) * sc[25] + sc[26]; + redP = Corr / k_f * 8.054e+19 * exp(-3.75 * logT - (493.957479153913) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (1) * exp(-T * 0.00175438596491228) + 0 * exp(-T * 1e-30) + + exp(-1e+30 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(2.000000 * g_RT[28] - g_RT[39])) * (refC); + // reaction 139: 2 CH3 <=> C2H5 + H + k_f = 310000000 * exp((-0.362) * logT - (6729.26486347361) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[28] - g_RT[38])); + // reaction 140: C2H6 + O2 <=> C2H5 + HO2 + k_f = 60300000 * exp(-(26101.8484552908) * invT); + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[38] + g_RT[39])); + // reaction 141: C2H6 + O <=> C2H5 + OH + k_f = 3.55 * exp((2.4) * logT - (2933.75316164152) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[38] + g_RT[39])); + // reaction 142: C2H6 + H <=> C2H5 + H2 + k_f = 0.00735 * exp((3.1) * logT - (2687.1769953972) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39])); + // reaction 143: C2H6 + H <=> C2H5 + H2 + k_f = 326000000 * exp(-(6894.06832152466) * invT); + qf[163] *= k_f; + qr[163] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39])); + // reaction 144: C2H6 + OH <=> C2H5 + H2O + k_f = 1.6139 * exp((2.224) * logT - (372.999289194432) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[38] + g_RT[39])); + // reaction 145: C2H6 + HO2 <=> C2H5 + H2O2 + k_f = 2.216e-05 * exp((3.59) * logT - (7850.17998655363) * invT); + qf[165] *= k_f; + qr[165] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[39])); + // reaction 146: C2H6 + CH3 <=> C2H5 + CH4 + k_f = 3.45e-05 * exp((3.44) * logT - (5228.92437437684) * invT); + qf[166] *= k_f; + qr[166] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[38] + g_RT[39])); + // reaction 147: C2H6 + CH3O <=> C2H5 + CH3OH + k_f = 241000 * exp(-(3567.80616055546) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(g_RT[35] - g_RT[37] - g_RT[38] + g_RT[39])); + // reaction 148: C2H6 + CH3O2 <=> C2H5 + CH3O2H + k_f = 4.04e-05 * exp((3.55) * logT - (8504.36165209976) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[38] + g_RT[39])); + // reaction 149: C2H5O2 + C2H6 <=> C2H5 + C2H5O2H + k_f = 5.88e-05 * exp((3.49) * logT - (8605.00498526071) * invT); + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[38] + g_RT[39] + g_RT[45] - g_RT[46])); + // reaction 150: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 956.9 * exp((1.463) * logT - (681.858582165395) * invT); + Corr = mixture + (-0.5) * sc[0] + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + + sc[25] + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = + Corr / k_f * 1.419e+27 * exp(-6.642 * logT - (2903.05694502743) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (1.569) * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(g_RT[2] + g_RT[34] - g_RT[38])) * (refC); + // reaction 151: C2H5 + H <=> C2H4 + H2 + k_f = 181000; + qf[170] *= k_f; + qr[170] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[34] + g_RT[38])); + // reaction 152: 2 C2H4 <=> C2H3 + C2H5 + k_f = 482000000 * exp(-(35995.0881050116) * invT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(2.000000 * g_RT[34] - g_RT[38] - g_RT[40])); + // reaction 153: C2H5 + CH3 <=> C2H4 + CH4 + k_f = 0.0118 * exp((2.45) * logT - (-1469.89588081559) * invT); + qf[172] *= k_f; + qr[172] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[34] + g_RT[38])); + // reaction 154: C2H5 + O <=> C2H5O + k_f = 31700000 * exp((0.03) * logT - (-198.26736632706) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(g_RT[3] + g_RT[38] - g_RT[47])) * (refC); + // reaction 155: C2H5 + O <=> C2H4 + OH + k_f = 3170000 * exp((0.03) * logT - (-198.26736632706) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[34] + g_RT[38])); + // reaction 156: C2H5 + OH <=> C2H4 + H2O + k_f = + 7.94060000000001e+16 * exp((-2.9892) * logT - (1943.72469333731) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[34] + g_RT[38])); + // reaction 157: C2H5 + OH <=> CH2OH + CH3 + k_f = 6.5278e+15 * exp((-2.3515) * logT - (3030.72301314209) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(g_RT[4] - g_RT[28] + g_RT[38] - g_RT[44])); + // reaction 158: C2H5 + HO2 <=> C2H5O + OH + k_f = 30000000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[38] - g_RT[47])); + // reaction 159: C2H5 + HO2 <=> C2H4 + H2O2 + k_f = 6200000; + qf[178] *= k_f; + qr[178] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[34] + g_RT[38])); + // reaction 160: C2H5 + CH3O2 <=> C2H5O + CH3O + k_f = 8000000 * exp(-(-503.21666580472) * invT); + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[29] - g_RT[35] + g_RT[38] - g_RT[47])); + // reaction 161: C2H5 + O2 <=> C2H5O2 + k_f = 3.97999999999999e+36 * exp((-9.86) * logT - (4088.13219299754) * invT); + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[6] + g_RT[38] - g_RT[45])) * (refC); + // reaction 162: C2H4 + HO2 <=> C2H5 + O2 + k_f = 370.875393823943 * + exp((0.80733711223654) * logT - (6096.81485132986) * invT); + qf[181] *= k_f; + qr[181] *= k_f * exp(-(-g_RT[6] + g_RT[10] + g_RT[34] - g_RT[38])); + // reaction 163: C2H4 + HO2 <=> C2H5O2 + k_f = 6.37279766479263e+41 * + exp((-12.1533508749782) * logT - (10511.7425110769) * invT); + qf[182] *= k_f; + qr[182] *= k_f * exp(-(g_RT[10] + g_RT[34] - g_RT[45])) * (refC); + // reaction 164: C2H5O2 + H <=> C2H5O + OH + k_f = 96000000; + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[47])); + // reaction 165: C2H5O2 + O <=> C2H5O + O2 + k_f = 28500 * exp((1) * logT - (-364.328866042617) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[45] - g_RT[47])); + // reaction 166: C2H5O2 + HO2 <=> C2H5O2H + O2 + k_f = 362000 * exp(-(-637.57551557458) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(-g_RT[6] + g_RT[10] + g_RT[45] - g_RT[46])); + // reaction 167: C2H5O2 + CO <=> C2H5O + CO2 + k_f = 0.16 * exp((2.18) * logT - (9027.70698453667) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[45] - g_RT[47])); + // reaction 168: C2H5O2 + CH3 <=> C2H5O + CH3O + k_f = 5100000 * exp(-(-710.038715450459) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[28] - g_RT[35] + g_RT[45] - g_RT[47])); + // reaction 169: C2H5O2 + CH4 <=> C2H5O2H + CH3 + k_f = 1.24e-05 * exp((3.69) * logT - (10718.5149816405) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[45] - g_RT[46])); + // reaction 170: C2H5O2 + CH2O <=> C2H5O2H + HCO + k_f = 1584.8 * exp((1.111) * logT - (6289.95671422609) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[45] - g_RT[46])); + // reaction 171: C2H5O2 + CH2O <=> C2H5O2H + CO + H + k_f = 245400000 * exp((0.027) * logT - (15163.5787556934) * invT); + qf[190] *= k_f; + qr[190] *= k_f * + exp(-(-g_RT[2] - g_RT[26] + g_RT[33] + g_RT[45] - g_RT[46])) * + (refCinv); + // reaction 172: C2H5 + C2H5O2 <=> 2 C2H5O + k_f = 5100000 * exp(-(-710.038715450459) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(g_RT[38] + g_RT[45] - 2.000000 * g_RT[47])); + // reaction 173: 2 C2H5O2 <=> 2 C2H5O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[192] *= k_f; + qr[192] *= k_f * + exp(-(-g_RT[6] + 2.000000 * g_RT[45] - 2.000000 * g_RT[47])) * + (refCinv); + // reaction 174: C2H5O2H + H <=> C2H5O2 + H2 + k_f = 43000 * exp(-(935.982998396779) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[45] + g_RT[46])); + // reaction 175: C2H5O2H + H <=> C2H5O + H2O + k_f = 12000 * exp(-(935.982998396779) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[46] - g_RT[47])); + // reaction 176: C2H5O2H + O <=> C2H5O2 + OH + k_f = 8700000 * exp(-(2390.27916257242) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[45] + g_RT[46])); + // reaction 177: C2H5O2H + OH <=> C2H5O2 + H2O + k_f = 1100000 * exp(-(-219.905682956663) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[45] + g_RT[46])); + // reaction 178: C2H5O2H + HO2 <=> C2H5O2 + H2O2 + k_f = 0.041 * exp((2.5) * logT - (5135.82929120297) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[45] + g_RT[46])); + // reaction 179: C2H5O2H <=> C2H5O + OH + k_f = 9.26e+52 * exp((-11.91) * logT - (26860.6991873243) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(-g_RT[4] + g_RT[46] - g_RT[47])) * (refCinv); + // reaction 180: C2H3 + H <=> C2H4 + k_f = 8.81999999999999e+23 * exp((-5.236) * logT - (2556.4211769545) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(g_RT[2] - g_RT[34] + g_RT[40])) * (refC); + // reaction 181: C2H4 + O2 <=> C2H3 + HO2 + k_f = 71700000 * exp(-(30198.0321149412) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[34] - g_RT[40])); + // reaction 182: C2H4 + H <=> C2H3 + H2 + k_f = 6.189 * exp((2.31) * logT - (6456.21950060797) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[34] - g_RT[40])); + // reaction 183: C2H4 + OH <=> C2H3 + H2O + k_f = 1.3488e-07 * exp((4.1965) * logT - (-435.59944242054) * invT); + qf[202] *= k_f; + qr[202] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[40])); + // reaction 184: C2H4 + HO2 <=> C2H3 + H2O2 + k_f = 0.001914 * exp((3.059) * logT - (10466.202145406) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[34] - g_RT[40])); + // reaction 185: C2H4 + CH3O <=> C2H3 + CH3OH + k_f = 120000 * exp(-(3396.71249418186) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(g_RT[34] + g_RT[35] - g_RT[37] - g_RT[40])); + // reaction 186: C2H4 + CH3O2 <=> C2H3 + CH3O2H + k_f = 0.003828 * exp((3.059) * logT - (10466.202145406) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(g_RT[29] - g_RT[30] + g_RT[34] - g_RT[40])); + // reaction 187: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H + k_f = 0.003828 * exp((3.059) * logT - (10466.202145406) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(g_RT[34] - g_RT[40] + g_RT[45] - g_RT[46])); + // reaction 188: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 0.000975564 * exp((2.947) * logT - (7622.72605360989) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40])); + // reaction 189: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 8.1297e-11 * exp((4.417) * logT - (4446.32181571734) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40])); + // reaction 190: C2H4 + C2H5 <=> C2H3 + C2H6 + k_f = 0.000487782 * exp((2.947) * logT - (7622.72605360989) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40])); + // reaction 191: C2H4 + C2H5 <=> C2H3 + C2H6 + k_f = 4.06485e-11 * exp((4.417) * logT - (4446.32181571734) * invT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40])); + // reaction 192: C2H4 + O <=> CH3 + HCO + k_f = 570800000000 * exp((-1.713) * logT - (1453.16895884424) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(g_RT[3] - g_RT[28] - g_RT[32] + g_RT[34])); + // reaction 193: C2H4 + O <=> CH2CHO + H + k_f = 30050 * exp((0.795) * logT - (982.545636483689) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[34] - g_RT[41])); + // reaction 194: C2H4 + O <=> CH2 + CH2O + k_f = 116.7 * exp((1.567) * logT - (1615.32549723315) * invT); + qf[213] *= k_f; + qr[213] *= k_f * exp(-(g_RT[3] - g_RT[31] - g_RT[33] + g_RT[34])); + // reaction 195: C2H4 + O <=> CH2CO + H2 + k_f = 21180000000 * exp((-1.617) * logT - (1439.01347403515) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(-g_RT[1] + g_RT[3] + g_RT[34] - g_RT[42])); + // reaction 196: C2H4 + OH <=> CH2O + CH3 + k_f = 0.178 * exp((1.68) * logT - (1036.87793989062) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[4] - g_RT[28] - g_RT[33] + g_RT[34])); + // reaction 197: C2H4 + OH <=> CH3CHO + H + k_f = 2.38e-08 * exp((3.91) * logT - (866.89135018179) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[34] - g_RT[48])); + // reaction 198: C2H2 + H (+M) <=> C2H3 (+M) + k_f = 17100 * exp((1.266) * logT - (1363.21394766499) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[1] + (5) * sc[5] + (0.4) * sc[7] + + (-0.3) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = + Corr / k_f * 6.346e+19 * exp(-4.664 * logT - (1902.15899674184) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.212) * exp(-T * -9.80392156862745e-05) + 0.788 * exp(-T * 1e+30) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(g_RT[2] - g_RT[40] + g_RT[43])) * (refC); + // reaction 199: C2H3 + O2 <=> CH2CHO + O + k_f = 16600 * exp((0.58) * logT - (19.3235199669012) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[40] - g_RT[41])); + // reaction 200: C2H3 + O2 <=> C2H2 + HO2 + k_f = 4.6e-05 * exp((2.76) * logT - (-247.985172908566) * invT); + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[40] - g_RT[43])); + // reaction 201: C2H3 + O2 <=> CH2CO + OH + k_f = 5.26e-07 * exp((3.01) * logT - (894.216015134987) * invT); + qf[219] *= k_f; + qr[219] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[40] - g_RT[42])); + // reaction 202: C2H3 + O2 <=> CH2O + HCO + k_f = 6760000000 * exp((-1.31) * logT - (324.927001110108) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(g_RT[6] - g_RT[32] - g_RT[33] + g_RT[40])); + // reaction 203: C2H3 + O2 => CH2O + CO + H + k_f = 15800000000 * exp((-1.31) * logT - (324.927001110108) * invT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(-g_RT[2] + g_RT[6] - g_RT[26] - g_RT[33] + g_RT[40])) * + (refCinv); + // reaction 204: C2H3 + O2 <=> CH3O + CO + k_f = 5.76999999999999e+15 * exp((-3.54) * logT - (2401.34992922012) * invT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(g_RT[6] - g_RT[26] - g_RT[35] + g_RT[40])); + // reaction 205: C2H3 + O2 <=> CH3 + CO2 + k_f = 53200000.0000001 * exp((-1.14) * logT - (224.786884614968) * invT); + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[6] - g_RT[25] - g_RT[28] + g_RT[40])); + // reaction 206: C2H3 + H <=> C2H2 + H2 + k_f = 170000000; + qf[224] *= k_f; + qr[224] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[43])); + // reaction 207: C2H3 + CH3 <=> C2H2 + CH4 + k_f = 20500000; + qf[225] *= k_f; + qr[225] *= k_f * exp(-(-g_RT[27] + g_RT[28] + g_RT[40] - g_RT[43])); + // reaction 208: 2 C2H3 <=> C2H2 + C2H4 + k_f = 14500000; + qf[226] *= k_f; + qr[226] *= k_f * exp(-(-g_RT[34] + 2.000000 * g_RT[40] - g_RT[43])); + // reaction 209: C2H3 + HO2 => CH2CHO + OH + k_f = 30110000; + qf[227] *= k_f; + qr[227] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[40] - g_RT[41])); + // reaction 210: C2H3 + O <=> CH2CHO + k_f = 10300000 * exp((0.2) * logT - (-214.873516298615) * invT); + qf[228] *= k_f; + qr[228] *= k_f * exp(-(g_RT[3] + g_RT[40] - g_RT[41])) * (refC); + // reaction 211: C2H3 + O <=> C2H2 + OH + k_f = 1030000 * exp((0.2) * logT - (-214.873516298615) * invT); + qf[229] *= k_f; + qr[229] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[40] - g_RT[43])); + // reaction 212: C2H3 + HCO <=> C2H4 + CO + k_f = 90330000; + qf[230] *= k_f; + qr[230] *= k_f * exp(-(-g_RT[26] + g_RT[32] - g_RT[34] + g_RT[40])); + // reaction 213: C2H2 + O2 <=> 2 HCO + k_f = 6100000 * exp(-(26796.2874541013) * invT); + qf[231] *= k_f; + qr[231] *= k_f * exp(-(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43])); + // reaction 214: C2H2 + O2 <=> 2 HCO + k_f = 17 * exp((1.67) * logT - (35708.2546055029) * invT); + qf[232] *= k_f; + qr[232] *= k_f * exp(-(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43])); + // reaction 215: C2H2 + CH3O2 <=> CH2CHO + CH2O + k_f = 4.458e-09 * exp((4.301) * logT - (4550.5983732054) * invT); + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[29] - g_RT[33] - g_RT[41] + g_RT[43])); + // reaction 216: C2H2 + OH <=> CH2CO + H + k_f = 7.528 * exp((1.55) * logT - (1059.77429818474) * invT); + qf[234] *= k_f; + qr[234] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[42] + g_RT[43])); + // reaction 217: C2H2 + OH <=> CH3 + CO + k_f = 1277 * exp((0.73) * logT - (1297.79578111037) * invT); + qf[235] *= k_f; + qr[235] *= k_f * exp(-(g_RT[4] - g_RT[26] - g_RT[28] + g_RT[43])); + // reaction 218: C2H2 + O <=> CH2 + CO + k_f = 105 * exp((1.35) * logT - (850.436165209976) * invT); + qf[236] *= k_f; + qr[236] *= k_f * exp(-(g_RT[3] - g_RT[26] - g_RT[31] + g_RT[43])); + // reaction 219: C2H2 + O <=> H + HCCO + k_f = 443000 * exp((0.5) * logT - (1423.34833922865) * invT); + qf[237] *= k_f; + qr[237] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[43] - g_RT[49])); + // reaction 220: C2H2 + HO2 <=> CH2CHO + O + k_f = 2.48e-10 * exp((4.19) * logT - (4127.88630959612) * invT); + qf[238] *= k_f; + qr[238] *= k_f * exp(-(-g_RT[3] + g_RT[10] - g_RT[41] + g_RT[43])); + // reaction 221: C2H2 + HO2 <=> CH2CO + OH + k_f = 3.28e-21 * exp((6.7) * logT - (5077.45615796962) * invT); + qf[239] *= k_f; + qr[239] *= k_f * exp(-(-g_RT[4] + g_RT[10] - g_RT[42] + g_RT[43])); + // reaction 222: C2H2 + HO2 <=> CH2O + HCO + k_f = 80.7000000000001 * exp((0.6) * logT - (5459.90082398121) * invT); + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[10] - g_RT[32] - g_RT[33] + g_RT[43])); + // reaction 223: C2H2 + HO2 => CH2O + CO + H + k_f = 188 * exp((0.6) * logT - (5459.90082398121) * invT); + qf[241] *= k_f; + qr[241] *= k_f * + exp(-(-g_RT[2] + g_RT[10] - g_RT[26] - g_RT[33] + g_RT[43])) * + (refCinv); + // reaction 224: C2H2 + HO2 <=> CH3O + CO + k_f = 0.538 * exp((0.86) * logT - (5384.4183241105) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(g_RT[10] - g_RT[26] - g_RT[35] + g_RT[43])); + // reaction 225: C2H2 + HO2 <=> CH3 + CO2 + k_f = 1.38 * exp((0.68) * logT - (5439.77215734902) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(g_RT[10] - g_RT[25] - g_RT[28] + g_RT[43])); + // reaction 226: CH3CHO (+M) <=> CH3 + HCO (+M) + k_f = 2.72e+22 * exp((-1.74) * logT - (43455.2751755666) * invT); + Corr = mixture; + redP = Corr / k_f * 1.144e+53 * exp(-11.3 * logT - (48264.7684589952) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.817) * exp(-T * 0.00216450216450216) + + 0.183 * exp(-T * 5.96196267811363e-06) + exp(-1580000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(-g_RT[28] - g_RT[32] + g_RT[48])) * (refCinv); + // reaction 227: CH3CHO <=> CH4 + CO + k_f = 1.867e+45 * exp((-9.43) * logT - (44995.118172929) * invT); + qf[244] *= k_f; + qr[244] *= k_f * exp(-(-g_RT[26] - g_RT[27] + g_RT[48])) * (refCinv); + // reaction 228: CH3CHO <=> CH2CO + H2 + k_f = 8.54399999999994e+44 * exp((-9.77) * logT - (45744.911004978) * invT); + qf[245] *= k_f; + qr[245] *= k_f * exp(-(-g_RT[1] - g_RT[42] + g_RT[48])) * (refCinv); + // reaction 229: CH3CHO + H <=> CH2CHO + H2 + k_f = 0.105 * exp((2.5) * logT - (4046.36520973575) * invT); + qf[246] *= k_f; + qr[246] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[41] + g_RT[48])); + // reaction 230: CH3CHO + OH <=> CH2CHO + H2O + k_f = 85000000 * exp(-(2673.59014542048) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[41] + g_RT[48])); + // reaction 231: CH3CHO + HO2 <=> CH2CHO + H2O2 + k_f = 11000000 * exp(-(11698.7810466281) * invT); + qf[248] *= k_f; + qr[248] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[41] + g_RT[48])); + // reaction 232: CH3 + CH3CHO <=> CH2CHO + CH4 + k_f = 1.437e-06 * exp((3.7) * logT - (4456.9900090324) * invT); + qf[249] *= k_f; + qr[249] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[41] + g_RT[48])); + // reaction 233: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + k_f = 8.23e-09 * exp((4.2759) * logT - (8462.59466883797) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48])); + // reaction 234: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + k_f = 7.08e-15 * exp((5.6571) * logT - (5887.13177324942) * invT); + qf[251] *= k_f; + qr[251] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48])); + // reaction 235: CH2CHO + HO2 => CH2O + CO + H2O + k_f = 10000000; + qf[252] *= k_f; + qr[252] *= k_f * + exp(-(-g_RT[5] + g_RT[10] - g_RT[26] - g_RT[33] + g_RT[41])) * + (refCinv); + // reaction 236: CH2CHO + HO2 => CH2O + HCO + OH + k_f = 40000000; + qf[253] *= k_f; + qr[253] *= k_f * + exp(-(-g_RT[4] + g_RT[10] - g_RT[32] - g_RT[33] + g_RT[41])) * + (refCinv); + // reaction 237: CH2CHO <=> CH2CO + H + k_f = 1.32e+34 * exp((-6.57) * logT - (24886.0769907066) * invT); + qf[254] *= k_f; + qr[254] *= k_f * exp(-(-g_RT[2] + g_RT[41] - g_RT[42])) * (refCinv); + // reaction 238: CH2CHO <=> CH3 + CO + k_f = 6.51000000000001e+34 * exp((-6.87) * logT - (23747.2976759905) * invT); + qf[255] *= k_f; + qr[255] *= k_f * exp(-(-g_RT[26] - g_RT[28] + g_RT[41])) * (refCinv); + // reaction 239: CH2CHO + H <=> CH3 + HCO + k_f = 1.9282e+16 * exp((-2.3) * logT - (3871.09484503597) * invT); + qf[256] *= k_f; + qr[256] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[32] + g_RT[41])); + // reaction 240: CH2CHO + OH <=> CH2CO + H2O + k_f = 20000000; + qf[257] *= k_f; + qr[257] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[42])); + // reaction 241: CH2CHO + OH <=> CH2OH + HCO + k_f = 10000000; + qf[258] *= k_f; + qr[258] *= k_f * exp(-(g_RT[4] - g_RT[32] + g_RT[41] - g_RT[44])); + // reaction 242: CH2CHO + O <=> CH2O + HCO + k_f = 50000000; + qf[259] *= k_f; + qr[259] *= k_f * exp(-(g_RT[3] - g_RT[32] - g_RT[33] + g_RT[41])); + // reaction 243: CH2CHO + O2 <=> CH2CO + HO2 + k_f = 0.251 * exp((2.33) * logT - (11976.5566461523) * invT); + qf[260] *= k_f; + qr[260] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[41] - g_RT[42])); + // reaction 244: CH2CHO + O2 => CH2O + CO + OH + k_f = 16500000000000.1 * exp((-2.22) * logT - (5203.2603244208) * invT); + qf[261] *= k_f; + qr[261] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[26] - g_RT[33] + g_RT[41])) * + (refCinv); + // reaction 245: CH2 + CO (+M) <=> CH2CO (+M) + k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + + sc[25] + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(g_RT[26] + g_RT[31] - g_RT[42])) * (refC); + // reaction 246: CH2CO + H <=> H2 + HCCO + k_f = 1401000000 * exp((-0.171) * logT - (4419.85261909601) * invT); + qf[262] *= k_f; + qr[262] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[42] - g_RT[49])); + // reaction 247: CH2CO + OH => H2O + HCCO + k_f = 0.0393 * exp((2.45) * logT - (2276.55219610055) * invT); + qf[263] *= k_f; + qr[263] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[42] - g_RT[49])); + // reaction 248: CH2CO + OH => H2O + HCCO + k_f = 0.00026 * exp((2.7) * logT - (643.614115564236) * invT); + qf[264] *= k_f; + qr[264] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[42] - g_RT[49])); + // reaction 249: CH2CO + OH <=> CH2OH + CO + k_f = 35 * exp((1.41) * logT - (-628.517615590095) * invT); + qf[265] *= k_f; + qr[265] *= k_f * exp(-(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44])); + // reaction 250: CH2CO + OH <=> CH2OH + CO + k_f = 4.09 * exp((1.76) * logT - (1050.71639820025) * invT); + qf[266] *= k_f; + qr[266] *= k_f * exp(-(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44])); + // reaction 251: CH2CO + OH => CH3 + CO2 + k_f = 306 * exp((0.91) * logT - (188.605606343609) * invT); + qf[267] *= k_f; + qr[267] *= k_f * exp(-(g_RT[4] - g_RT[25] - g_RT[28] + g_RT[42])); + // reaction 252: CH2CO + H <=> CH3 + CO + k_f = 780 * exp((1.45) * logT - (1398.94233093712) * invT); + qf[268] *= k_f; + qr[268] *= k_f * exp(-(g_RT[2] - g_RT[26] - g_RT[28] + g_RT[42])); + // reaction 253: CH2CO + O2 => CH2O + CO2 + k_f = 100000000 * exp(-(18619.0166347746) * invT); + qf[269] *= k_f; + qr[269] *= k_f * exp(-(g_RT[6] - g_RT[25] - g_RT[33] + g_RT[42])); + // reaction 254: CH2CO + O2 => CO + HCO + OH + k_f = 300000000 * exp(-(20128.6666321888) * invT); + qf[270] *= k_f; + qr[270] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[26] - g_RT[32] + g_RT[42])) * + (refCinv); + // reaction 255: CH2CO + O2 => HCCO + HO2 + k_f = 13.6 * exp((2) * logT - (27438.5932063345) * invT); + qf[271] *= k_f; + qr[271] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[42] - g_RT[49])); + // reaction 256: CH2CO + O <=> CH2 + CO2 + k_f = 1800000 * exp(-(679.342498836372) * invT); + qf[272] *= k_f; + qr[272] *= k_f * exp(-(g_RT[3] - g_RT[25] - g_RT[31] + g_RT[42])); + // reaction 257: CH2CO + CH3 <=> C2H5 + CO + k_f = 0.04769 * exp((2.312) * logT - (4764.45539183909) * invT); + qf[273] *= k_f; + qr[273] *= k_f * exp(-(-g_RT[26] + g_RT[28] - g_RT[38] + g_RT[42])); + // reaction 258: HCCO + O2 => 2 CO + OH + k_f = 286500 * exp((-0.02) * logT - (513.280999120814) * invT); + qf[274] *= k_f; + qr[274] *= k_f * exp(-(-g_RT[4] + g_RT[6] - 2.000000 * g_RT[26] + g_RT[49])) * + (refCinv); + // reaction 259: HCCO + O2 => CO + CO2 + H + k_f = 7170000 * exp((-0.142) * logT - (578.699165675428) * invT); + qf[275] *= k_f; + qr[275] *= k_f * exp(-(-g_RT[2] + g_RT[6] - g_RT[25] - g_RT[26] + g_RT[49])) * + (refCinv); + // reaction 260: HCCO + O2 => CO + HCO + O + k_f = 0.000327 * exp((2.692) * logT - (1781.89021361451) * invT); + qf[276] *= k_f; + qr[276] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[26] - g_RT[32] + g_RT[49])) * + (refCinv); + // reaction 261: HCCO + OH <=> CH2CO + O + k_f = 1.265 * exp((1.99) * logT - (5676.28399027724) * invT); + qf[277] *= k_f; + qr[277] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[42] + g_RT[49])); + // reaction 262: HCCO + OH <=> CH2O + CO + k_f = 1.187e+15 * exp((-2.459) * logT - (1271.93044448801) * invT); + qf[278] *= k_f; + qr[278] *= k_f * exp(-(g_RT[4] - g_RT[26] - g_RT[33] + g_RT[49])); + // reaction 263: HCCO + OH => 2 CO + 2 H + k_f = 263.8 * exp((1.41) * logT - (427.230949268207) * invT); + qf[279] *= k_f; + qr[279] *= + k_f * + exp(-(-2.000000 * g_RT[2] + g_RT[4] - 2.000000 * g_RT[26] + g_RT[49])) * + ((refCinv * refCinv)); + // reaction 264: HCCO + OH <=> CH2 + CO2 + k_f = 208200000000001 * exp((-2.415) * logT - (1057.25821485572) * invT); + qf[280] *= k_f; + qr[280] *= k_f * exp(-(g_RT[4] - g_RT[25] - g_RT[31] + g_RT[49])); + // reaction 265: HCCO + O => 2 CO + H + k_f = 160000000; + qf[281] *= k_f; + qr[281] *= k_f * exp(-(-g_RT[2] + g_RT[3] - 2.000000 * g_RT[26] + g_RT[49])) * + (refCinv); + // reaction 266: CH2 + HCCO <=> C2H3 + CO + k_f = 10000000; + qf[282] *= k_f; + qr[282] *= k_f * exp(-(-g_RT[26] + g_RT[31] - g_RT[40] + g_RT[49])); + // reaction 267: H + HCCO <=> CH2 + CO + k_f = 0.0105 * exp((2.77) * logT - (736.205982072305) * invT); + qf[283] *= k_f; + qr[283] *= k_f * exp(-(g_RT[2] - g_RT[26] - g_RT[31] + g_RT[49])); + // reaction 268: 2 HCCO => C2H2 + 2 CO + k_f = 10000000; + qf[284] *= k_f; + qr[284] *= k_f * + exp(-(-2.000000 * g_RT[26] - g_RT[43] + 2.000000 * g_RT[49])) * + (refCinv); + // reaction 269: CH3CHO + H <=> C2H5O + k_f = 46.1 * exp((1.71) * logT - (3567.80616055546) * invT); + qf[285] *= k_f; + qr[285] *= k_f * exp(-(g_RT[2] - g_RT[47] + g_RT[48])) * (refC); + // reaction 270: C2H5O (+M) <=> CH2O + CH3 (+M) + k_f = 63000000000 * exp((0.93) * logT - (8603.9985519291) * invT); + Corr = mixture; + redP = Corr / k_f * 4.7e+19 * exp(-3 * logT - (8319.17791908363) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.574) * exp(-T * 3.33333333333333) + + 0.426 * exp(-T * 0.000438981562774363) + exp(-100000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(-g_RT[28] - g_RT[33] + g_RT[47])) * (refCinv); + // reaction 271: C2H5O + O2 <=> CH3CHO + HO2 + k_f = 42800 * exp(-(552.028682387778) * invT); + qf[286] *= k_f; + qr[286] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[47] - g_RT[48])); + // reaction 272: CH3O + HCO <=> CH3OH + CO + k_f = 90000000; + qf[287] *= k_f; + qr[287] *= k_f * exp(-(-g_RT[26] + g_RT[32] + g_RT[35] - g_RT[37])); + // reaction 273: C3H8 (+M) <=> C2H5 + CH3 (+M) + k_f = 1.29e+37 * exp((-5.84) * logT - (49003.2389160636) * invT); + Corr = mixture + (-0.3) * sc[0] + (2) * sc[1] + (8) * sc[5] + (0.5) * sc[7] + + (1.9) * sc[25] + (1.2) * sc[26] + (1.9) * sc[27] + (3.3) * sc[39]; + redP = Corr / k_f * 5.64e+68 * exp(-15.74 * logT - (49674.5299482471) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.69) * exp(-T * 0.02) + 0.31 * exp(-T * 0.000333333333333333) + + exp(-9000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(-g_RT[28] - g_RT[38] + g_RT[50])) * (refCinv); + // reaction 274: H + NC3H7 (+M) <=> C3H8 (+M) + k_f = 36000000; + Corr = mixture + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + sc[25] + + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + redP = Corr / k_f * 3.01e+36 * exp(-9.32 * logT - (2935.56474163841) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.502) * exp(-T * 0.00076103500761035) + + 0.498 * exp(-T * 0.00076103500761035) + exp(-50000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(g_RT[2] - g_RT[50] + g_RT[51])) * (refC); + // reaction 275: H + IC3H7 <=> C3H8 + k_f = 16600000 * exp((0.22) * logT); + qf[288] *= k_f; + qr[288] *= k_f * exp(-(g_RT[2] - g_RT[50] + g_RT[55])) * (refC); + // reaction 276: C3H8 + IC3H7 <=> C3H8 + NC3H7 + k_f = 8.44e-09 * exp((4.2) * logT - (4390.06219248037) * invT); + qf[289] *= k_f; + qr[289] *= k_f * exp(-(g_RT[50] - g_RT[50] - g_RT[51] + g_RT[55])); + // reaction 277: C3H8 + O2 <=> HO2 + NC3H7 + k_f = 39700000 * exp(-(25613.7282894602) * invT); + qf[290] *= k_f; + qr[290] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[51])); + // reaction 278: C3H8 + H <=> H2 + NC3H7 + k_f = 7.7 * exp((2.25) * logT - (3737.89339359746) * invT); + qf[291] *= k_f; + qr[291] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[51])); + // reaction 279: C3H8 + H <=> H2 + IC3H7 + k_f = 6.1 * exp((2.22) * logT - (2495.95466239141) * invT); + qf[292] *= k_f; + qr[292] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[55])); + // reaction 280: C3H8 + O <=> NC3H7 + OH + k_f = 3.71 * exp((2.4) * logT - (2770.20774525498) * invT); + qf[293] *= k_f; + qr[293] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[51])); + // reaction 281: C3H8 + OH <=> H2O + NC3H7 + k_f = 6.86508 * exp((2) * logT - (340.833176699529) * invT); + qf[294] *= k_f; + qr[294] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[51])); + // reaction 282: C3H8 + OH <=> H2O + IC3H7 + k_f = 5.3 * exp((1.93) * logT - (-121.275216458937) * invT); + qf[295] *= k_f; + qr[295] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[55])); + // reaction 283: C3H8 + HO2 <=> H2O2 + NC3H7 + k_f = 2.704e-07 * exp((4.125) * logT - (7636.81612025243) * invT); + qf[296] *= k_f; + qr[296] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[51])); + // reaction 284: C3H8 + HO2 <=> H2O2 + IC3H7 + k_f = 6.324e-06 * exp((3.67) * logT - (6751.15478843612) * invT); + qf[297] *= k_f; + qr[297] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[55])); + // reaction 285: C3H8 + CH3 <=> CH4 + IC3H7 + k_f = 1.51e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + qf[298] *= k_f; + qr[298] *= k_f * exp(-(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[55])); + // reaction 286: C3H8 + CH3 <=> CH4 + NC3H7 + k_f = 3.45e-05 * exp((3.44) * logT - (5233.45332436908) * invT); + qf[299] *= k_f; + qr[299] *= k_f * exp(-(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[51])); + // reaction 287: C2H3 + C3H8 <=> C2H4 + NC3H7 + k_f = 0.00084 * exp((3.05) * logT - (3019.29999482832) * invT); + qf[300] *= k_f; + qr[300] *= k_f * exp(-(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[51])); + // reaction 288: C2H5 + C3H8 <=> C2H6 + NC3H7 + k_f = 3.132e-07 * exp((3.76) * logT - (4823.73431507088) * invT); + qf[301] *= k_f; + qr[301] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[51])); + // reaction 289: C3H8 + CH3O2 <=> CH3O2H + NC3H7 + k_f = 6.71e-06 * exp((3.72) * logT - (8504.36165209976) * invT); + qf[302] *= k_f; + qr[302] *= k_f * exp(-(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[51])); + // reaction 290: C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 + k_f = 7.14e-06 * exp((3.65) * logT - (8605.00498526071) * invT); + qf[303] *= k_f; + qr[303] *= k_f * exp(-(g_RT[45] - g_RT[46] + g_RT[50] - g_RT[51])); + // reaction 291: C3H8 + O2 <=> HO2 + IC3H7 + k_f = 39700000 * exp(-(24003.4349588851) * invT); + qf[304] *= k_f; + qr[304] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[55])); + // reaction 292: C3H8 + O <=> IC3H7 + OH + k_f = 0.549 * exp((2.5) * logT - (1580.10033062682) * invT); + qf[305] *= k_f; + qr[305] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[55])); + // reaction 293: C2H3 + C3H8 <=> C2H4 + IC3H7 + k_f = 0.00102 * exp((2.92) * logT - (2113.50999637982) * invT); + qf[306] *= k_f; + qr[306] *= k_f * exp(-(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[55])); + // reaction 294: C2H5 + C3H8 <=> C2H6 + IC3H7 + k_f = 1.566e-07 * exp((3.71) * logT - (3298.78653101626) * invT); + qf[307] *= k_f; + qr[307] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[55])); + // reaction 295: C3H8 + CH3O2 <=> CH3O2H + IC3H7 + k_f = 4.02e-05 * exp((3.41) * logT - (7095.35498784655) * invT); + qf[308] *= k_f; + qr[308] *= k_f * exp(-(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[55])); + // reaction 296: H + IC3H7 <=> C2H5 + CH3 + k_f = 20000000; + qf[309] *= k_f; + qr[309] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[38] + g_RT[55])); + // reaction 297: IC3H7 + OH <=> C3H6 + H2O + k_f = 24100000; + qf[310] *= k_f; + qr[310] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[55] - g_RT[56])); + // reaction 298: IC3H7 + O <=> CH3 + CH3CHO + k_f = 45600000; + qf[311] *= k_f; + qr[311] *= k_f * exp(-(g_RT[3] - g_RT[28] - g_RT[48] + g_RT[55])); + // reaction 299: IC3H7 + O <=> C3H6 + OH + k_f = 27400000; + qf[312] *= k_f; + qr[312] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[55] - g_RT[56])); + // reaction 300: NC3H7 + O2 <=> C3H6 + HO2 + k_f = 11800000000000 * exp((-2.35) * logT - (3673.24514854153) * invT); + qf[313] *= k_f; + qr[313] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[51] - g_RT[56])); + // reaction 301: IC3H7 + O2 <=> C3H6 + HO2 + k_f = 4049999999999.99 * exp((-2.07) * logT - (2501.72655754819) * invT); + qf[314] *= k_f; + qr[314] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[55] - g_RT[56])); + // reaction 302: NC3H7 + O2 <=> C3H6OOH1-3 + k_f = 207000000 * exp((-0.4) * logT - (7627.80854193452) * invT); + qf[315] *= k_f; + qr[315] *= k_f * exp(-(g_RT[6] + g_RT[51] - g_RT[57])) * (refC); + // reaction 303: NC3H7 + O2 <=> NC3H7O2 + k_f = 20900100 * exp((-0.499) * logT - (-472.230093174462) * invT); + qf[316] *= k_f; + qr[316] *= k_f * exp(-(g_RT[6] + g_RT[51] - g_RT[54])) * (refC); + // reaction 304: NC3H7O2 <=> C3H6OOH1-3 + k_f = 1500 * exp((2.32) * logT - (9963.68998293345) * invT); + qf[317] *= k_f; + qr[317] *= k_f * exp(-(g_RT[54] - g_RT[57])); + // reaction 305: C3H6OOH1-3 <=> C3H6 + HO2 + k_f = 1.96999999999999e+26 * exp((-5.97) * logT - (9431.6893238447) * invT); + qf[318] *= k_f; + qr[318] *= k_f * exp(-(-g_RT[10] - g_RT[56] + g_RT[57])) * (refCinv); + // reaction 306: C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 + k_f = 7.46999999999997e+30 * exp((-7.85) * logT - (3383.80498670397) * invT); + qf[319] *= k_f; + qr[319] *= k_f * exp(-(g_RT[6] + g_RT[57] - g_RT[58])) * (refC); + // reaction 307: C3H6OOH1-3 + O2 => OCHCH2CH2O + 2 OH + k_f = 3.70000000000001e+21 * exp((-5.03) * logT - (4355.05340904034) * invT); + qf[320] *= k_f; + qr[320] *= k_f * exp(-(-2.000000 * g_RT[4] + g_RT[6] + g_RT[57] - g_RT[59])) * + (refCinv); + // reaction 308: C3H6OOH1-3O2 <=> C3KET13 + OH + k_f = 1.5e+19 * exp((-2.88) * logT - (10466.9066487382) * invT); + qf[321] *= k_f; + qr[321] *= k_f * exp(-(-g_RT[4] + g_RT[58] - g_RT[60])) * (refCinv); + // reaction 309: NC3H7O2 <=> C3H6 + HO2 + k_f = 187200000 * exp((1.25) * logT - (14895.2133078197) * invT); + qf[322] *= k_f; + qr[322] *= k_f * exp(-(-g_RT[10] + g_RT[54] - g_RT[56])) * (refCinv); + // reaction 310: C3KET13 <=> OCHCH2CH2O + OH + k_f = 1.07000000000001e+54 * exp((-12.1) * logT - (28111.0919585159) * invT); + qf[323] *= k_f; + qr[323] *= k_f * exp(-(-g_RT[4] - g_RT[59] + g_RT[60])) * (refCinv); + // reaction 311: OCHCH2CH2O <=> CH2CHO + CH2O + k_f = 49400000000 * exp((0.857) * logT - (2923.28625499278) * invT); + qf[324] *= k_f; + qr[324] *= k_f * exp(-(-g_RT[33] - g_RT[41] + g_RT[59])) * (refCinv); + // reaction 312: C3KET13 + OH => CH2CO + CH2O + H2O + OH + k_f = 0.639 * exp((2) * logT - (-1682.6709836178) * invT); + qf[325] *= k_f; + qr[325] *= + k_f * exp(-(g_RT[4] - g_RT[4] - g_RT[5] - g_RT[33] - g_RT[42] + g_RT[60])) * + ((refCinv * refCinv)); + // reaction 313: C3KET13 + OH => CH3CHO + CO + H2O + OH + k_f = 0.1598 * exp((2) * logT - (-1682.6709836178) * invT); + qf[326] *= k_f; + qr[326] *= + k_f * exp(-(g_RT[4] - g_RT[4] - g_RT[5] - g_RT[26] - g_RT[48] + g_RT[60])) * + ((refCinv * refCinv)); + // reaction 314: H + NC3H7 <=> C3H6 + H2 + k_f = 1810000; + qf[327] *= k_f; + qr[327] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[51] - g_RT[56])); + // reaction 315: NC3H7 + OH <=> C3H6 + H2O + k_f = 24000000; + qf[328] *= k_f; + qr[328] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[51] - g_RT[56])); + // reaction 316: CH3 + NC3H7 <=> C3H6 + CH4 + k_f = 11000000; + qf[329] *= k_f; + qr[329] *= k_f * exp(-(-g_RT[27] + g_RT[28] + g_RT[51] - g_RT[56])); + // reaction 317: H + IC3H7 <=> C3H6 + H2 + k_f = 3610000; + qf[330] *= k_f; + qr[330] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[55] - g_RT[56])); + // reaction 318: C2H4 + IC3H7 <=> C2H5 + C3H6 + k_f = 26500 * exp(-(3320.22356097954) * invT); + qf[331] *= k_f; + qr[331] *= k_f * exp(-(g_RT[34] - g_RT[38] + g_RT[55] - g_RT[56])); + // reaction 319: CH2CHO + H <=> CH3CHO + k_f = 50000000; + qf[332] *= k_f; + qr[332] *= k_f * exp(-(g_RT[2] + g_RT[41] - g_RT[48])) * (refC); + // reaction 320: C3H6 <=> C2H3 + CH3 + k_f = 6.69999999999996e+54 * exp((-11.8) * logT - (57286.1852352093) * invT); + qf[333] *= k_f; + qr[333] *= k_f * exp(-(-g_RT[28] - g_RT[40] + g_RT[56])) * (refCinv); + // reaction 321: C3H6 + O <=> CH2CHO + CH3 + k_f = 924 * exp((1.2) * logT - (-119.916531461265) * invT); + qf[334] *= k_f; + qr[334] *= k_f * exp(-(g_RT[3] - g_RT[28] - g_RT[41] + g_RT[56])); + // reaction 322: C3H6 + O <=> C2H5 + HCO + k_f = 6230 * exp((0.79) * logT - (-73.9728498732938) * invT); + qf[335] *= k_f; + qr[335] *= k_f * exp(-(g_RT[3] - g_RT[32] - g_RT[38] + g_RT[56])); + // reaction 323: C3H6 + O <=> C2H4 + CH2O + k_f = 0.146 * exp((2.365) * logT - (-418.726587616107) * invT); + qf[336] *= k_f; + qr[336] *= k_f * exp(-(g_RT[3] - g_RT[33] - g_RT[34] + g_RT[56])); + // reaction 324: C3H6 + H <=> NC3H7 + k_f = 1.25000000000001e+29 * exp((-7.36) * logT - (4522.91139225282) * invT); + qf[337] *= k_f; + qr[337] *= k_f * exp(-(g_RT[2] - g_RT[51] + g_RT[56])) * (refC); + // reaction 325: C3H6 + H <=> C2H4 + CH3 + k_f = 1e-16; + qf[338] *= k_f; + qr[338] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[34] + g_RT[56])); + // reaction 326: C3H6 + H <=> IC3H7 + k_f = 1.34e+22 * exp((-4.72) * logT - (3338.33936094851) * invT); + qf[339] *= k_f; + qr[339] *= k_f * exp(-(g_RT[2] - g_RT[55] + g_RT[56])) * (refC); + // reaction 327: NC3H7 <=> C2H4 + CH3 + k_f = 4.17999999999999e+31 * exp((-5.91) * logT - (18151.0251355762) * invT); + qf[340] *= k_f; + qr[340] *= k_f * exp(-(-g_RT[28] - g_RT[34] + g_RT[51])) * (refCinv); + // reaction 328: C2H3 + CH2O <=> C2H4 + HCO + k_f = 14200 * exp((0.209) * logT - (1979.75500660893) * invT); + qf[341] *= k_f; + qr[341] *= k_f * exp(-(-g_RT[32] + g_RT[33] - g_RT[34] + g_RT[40])); + // reaction 329: C3H6 + OH <=> CH3 + CH3CHO + k_f = 3.16e-10 * exp((4.05) * logT - (-575.679865680599) * invT); + qf[342] *= k_f; + qr[342] *= k_f * exp(-(g_RT[4] - g_RT[28] - g_RT[48] + g_RT[56])); + // reaction 330: C2H2 + HCO <=> C2H3 + CO + k_f = 4.01000000000004e+55 * exp((-14.55) * logT - (24544.896091291) * invT); + qf[343] *= k_f; + qr[343] *= k_f * exp(-(-g_RT[26] + g_RT[32] - g_RT[40] + g_RT[43])); + // reaction 331: C2H4 + C2H5 <=> C3H6 + CH3 + k_f = 217000000 * exp((-0.54) * logT - (11589.0798134827) * invT); + qf[344] *= k_f; + qr[344] *= k_f * exp(-(-g_RT[28] + g_RT[34] + g_RT[38] - g_RT[56])); + // reaction 332: C2H3 + C2H4 <=> C2H2 + C2H5 + k_f = 126 * exp((0.78) * logT - (10980.187647859) * invT); + qf[345] *= k_f; + qr[345] *= k_f * exp(-(g_RT[34] - g_RT[38] + g_RT[40] - g_RT[43])); + // reaction 333: C2H4 + NC3H7 <=> C2H5 + C3H6 + k_f = 3.00999999999998e+34 * exp((-8.18) * logT - (16255.2569904901) * invT); + qf[346] *= k_f; + qr[346] *= k_f * exp(-(g_RT[34] - g_RT[38] + g_RT[51] - g_RT[56])); + // reaction 334: NH3 + M <=> H + NH2 + M + k_f = 28600000000 * exp(-(47035.6617527671) * invT); + Corr = mixture; + qf[39] *= Corr * k_f; + qr[39] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[11] - g_RT[12])) * (refCinv); + // reaction 335: H + NH3 <=> H2 + NH2 + k_f = 2.89 * exp((2.23) * logT - (5233.45332436908) * invT); + qf[347] *= k_f; + qr[347] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[12])); + // reaction 336: NH3 + O <=> NH2 + OH + k_f = 9.33e-05 * exp((3.29) * logT - (1846.80516350332) * invT); + qf[348] *= k_f; + qr[348] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[11] - g_RT[12])); + // reaction 337: NH3 + OH <=> H2O + NH2 + k_f = 0.109 * exp((2.37) * logT - (-91.0822165106543) * invT); + qf[349] *= k_f; + qr[349] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[11] - g_RT[12])); + // reaction 338: HO2 + NH3 <=> H2O2 + NH2 + k_f = 1.173e-06 * exp((3.839) * logT - (8685.51965178946) * invT); + qf[350] *= k_f; + qr[350] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[11] - g_RT[12])); + // reaction 339: NH3 + NO2 <=> HONO + NH2 + k_f = 4.23562e-16 * exp((6.48) * logT - (13590.6744233875) * invT); + qf[351] *= k_f; + qr[351] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14])); + // reaction 340: NH3 + NO2 <=> HONO + NH2 + k_f = 2.68376e-07 * exp((4.02) * logT - (11700.0390882926) * invT); + qf[352] *= k_f; + qr[352] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14])); + // reaction 341: NH2 + M <=> H + NH + M + k_f = 1200000000 * exp(-(38245.8756078229) * invT); + Corr = mixture; + qf[40] *= Corr * k_f; + qr[40] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[12] - g_RT[15])) * (refCinv); + // reaction 342: H + NH2 <=> H2 + NH + k_f = 0.109 * exp((2.59) * logT - (910.822165106543) * invT); + qf[353] *= k_f; + qr[353] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[15])); + // reaction 343: NH2 + O <=> NH + OH + k_f = 0.00309 * exp((2.84) * logT - (-1398.94233093712) * invT); + qf[354] *= k_f; + qr[354] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[15])); + // reaction 344: NH2 + OH <=> H2O + NH + k_f = 3.3 * exp((1.949) * logT - (-109.198016479624) * invT); + qf[355] *= k_f; + qr[355] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[12] - g_RT[15])); + // reaction 345: 2 NH2 <=> NH + NH3 + k_f = 5.636e-06 * exp((3.53) * logT - (278.077529523688) * invT); + qf[356] *= k_f; + qr[356] *= k_f * exp(-(-g_RT[11] + 2.000000 * g_RT[12] - g_RT[15])); + // reaction 346: 2 NH <=> N + NH2 + k_f = 5.66e-07 * exp((3.88) * logT - (172.100099705214) * invT); + qf[357] *= k_f; + qr[357] *= k_f * exp(-(-g_RT[12] + 2.000000 * g_RT[15] - g_RT[16])); + // reaction 347: NH2 + O <=> H + HNO + k_f = 27800000 * exp((-0.065) * logT - (-94.6047331712873) * invT); + qf[358] *= k_f; + qr[358] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[17])); + // reaction 348: NH2 + O <=> H2 + NO + k_f = 2380000 * exp((0.112) * logT - (-174.616183034238) * invT); + qf[359] *= k_f; + qr[359] *= k_f * exp(-(-g_RT[1] + g_RT[3] + g_RT[12] - g_RT[18])); + // reaction 349: NH2 + OH <=> H + H2NO + k_f = 63812000 * exp(-(9272.92446578331) * invT); + qf[360] *= k_f; + qr[360] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[19])); + // reaction 350: NH2 + O2 <=> HNO + OH + k_f = 2.9e-08 * exp((3.764) * logT - (9150.99506765883) * invT); + qf[361] *= k_f; + qr[361] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[17])); + // reaction 351: NH2 + O2 <=> H2NO + O + k_f = 30000000 * exp(-(14995.8566409806) * invT); + qf[362] *= k_f; + qr[362] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[19])); + // reaction 352: HO2 + NH2 <=> NH3 + O2 + k_f = 6040000000000 * exp((-1.91) * logT - (153.984299736244) * invT); + qf[363] *= k_f; + qr[363] *= k_f * exp(-(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12])); + // reaction 353: HO2 + NH2 <=> NH3 + O2 + k_f = 59.1 * exp((1.59) * logT - (-690.91648214988) * invT); + qf[364] *= k_f; + qr[364] *= k_f * exp(-(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12])); + // reaction 354: HO2 + NH2 <=> H2NO + OH + k_f = 2550000 * exp((0.166) * logT - (-472.017232524827) * invT); + qf[365] *= k_f; + qr[365] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[12] - g_RT[19])); + // reaction 355: HO2 + NH2 <=> H2O + HNO + k_f = 2190 * exp((0.791) * logT - (-718.59339876914) * invT); + qf[366] *= k_f; + qr[366] *= k_f * exp(-(-g_RT[5] + g_RT[10] + g_RT[12] - g_RT[17])); + // reaction 356: NH2 + NO <=> NNH + OH + k_f = 43000 * exp((0.294) * logT - (-435.785632586887) * invT); + qf[367] *= k_f; + qr[367] *= k_f * exp(-(-g_RT[4] + g_RT[12] + g_RT[18] - g_RT[20])); + // reaction 357: NH2 + NO <=> H2O + N2 + k_f = 26000000000000 * exp((-2.369) * logT - (437.798499250106) * invT); + qf[368] *= k_f; + qr[368] *= k_f * exp(-(-g_RT[5] - g_RT[7] + g_RT[12] + g_RT[18])); + // reaction 358: NH2 + NO2 <=> H2NO + NO + k_f = 818000 * exp((0.032) * logT - (-759.857165365127) * invT); + qf[369] *= k_f; + qr[369] *= k_f * exp(-(g_RT[12] + g_RT[13] - g_RT[18] - g_RT[19])); + // reaction 359: NH2 + NO2 <=> H2O + N2O + k_f = 2600000000000 * exp((-2.19) * logT - (228.963582941147) * invT); + qf[370] *= k_f; + qr[370] *= k_f * exp(-(-g_RT[5] + g_RT[12] + g_RT[13] - g_RT[21])); + // reaction 360: NH + NH2 <=> H + N2H2 + k_f = 1500000000 * exp((-0.5) * logT); + qf[371] *= k_f; + qr[371] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[15] - g_RT[22])); + // reaction 361: N + NH2 => 2 H + N2 + k_f = 45500000; + qf[372] *= k_f; + qr[372] *= k_f * exp(-(-2.000000 * g_RT[2] - g_RT[7] + g_RT[12] + g_RT[16])) * + (refCinv); + // reaction 362: N + NH2 <=> H2 + N2 + k_f = 24500000; + qf[373] *= k_f; + qr[373] *= k_f * exp(-(-g_RT[1] - g_RT[7] + g_RT[12] + g_RT[16])); + // reaction 363: 2 NH2 <=> H2 + N2H2 + k_f = 174 * exp((1.02) * logT - (5929.40197317701) * invT); + qf[374] *= k_f; + qr[374] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[22])); + // reaction 364: NH2 + NH3 <=> H2 + N2H3 + k_f = 15000000 * exp(-(29639.461615898) * invT); + qf[375] *= k_f; + qr[375] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[23])); + // reaction 365: NH + M <=> H + N + M + k_f = 180000000 * exp(-(37620.4779355608) * invT); + Corr = mixture; + qf[41] *= Corr * k_f; + qr[41] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[15] - g_RT[16])) * (refCinv); + // reaction 366: H + NH <=> H2 + N + k_f = 165000 * exp((0.71) * logT - (468.494715864194) * invT); + qf[376] *= k_f; + qr[376] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[15] - g_RT[16])); + // reaction 367: NH + O <=> N + OH + k_f = 20700 * exp((0.622) * logT - (-180.15156635809) * invT); + qf[377] *= k_f; + qr[377] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[15] - g_RT[16])); + // reaction 368: NH + OH <=> H2O + N + k_f = 26.1 * exp((1.66) * logT - (-475.53974918546) * invT); + qf[378] *= k_f; + qr[378] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[15] - g_RT[16])); + // reaction 369: NH + NH2 <=> N + NH3 + k_f = 0.00957 * exp((2.46) * logT - (53.844183241105) * invT); + qf[379] *= k_f; + qr[379] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[15] - g_RT[16])); + // reaction 370: NH + O <=> H + NO + k_f = 141000000 * exp((-0.216) * logT - (23.3358677300286) * invT); + qf[380] *= k_f; + qr[380] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[15] - g_RT[18])); + // reaction 371: NH + OH <=> H + HNO + k_f = 151000000 * exp((-0.314) * logT - (-154.990733067854) * invT); + qf[381] *= k_f; + qr[381] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[15] - g_RT[17])); + // reaction 372: NH + OH <=> H2 + NO + k_f = 34300000 * exp((-0.303) * logT - (-169.080799710386) * invT); + qf[382] *= k_f; + qr[382] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[15] - g_RT[18])); + // reaction 373: NH + O2 <=> HNO + O + k_f = 3320 * exp((1.034) * logT - (5746.7343234899) * invT); + qf[383] *= k_f; + qr[383] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[15] - g_RT[17])); + // reaction 374: NH + O2 <=> NO + OH + k_f = 450 * exp((0.79) * logT - (601.34391563664) * invT); + qf[384] *= k_f; + qr[384] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[15] - g_RT[18])); + // reaction 375: 2 NH => H2 + N2 + k_f = 6260000 * exp((-0.036) * logT - (-80.9675615279794) * invT); + qf[385] *= k_f; + qr[385] *= k_f * exp(-(-g_RT[1] - g_RT[7] + 2.000000 * g_RT[15])); + // reaction 376: 2 NH => 2 H + N2 + k_f = 56340000 * exp((-0.036) * logT - (-80.9675615279794) * invT); + qf[386] *= k_f; + qr[386] *= k_f * exp(-(-2.000000 * g_RT[2] - g_RT[7] + 2.000000 * g_RT[15])) * + (refCinv); + // reaction 377: N + NH <=> H + N2 + k_f = 642000 * exp((0.51) * logT - (9.61143831687015) * invT); + qf[387] *= k_f; + qr[387] *= k_f * exp(-(-g_RT[2] - g_RT[7] + g_RT[15] + g_RT[16])); + // reaction 378: NH + NO <=> H + N2O + k_f = 2250000000 * exp((-0.78) * logT - (10.0643333160944) * invT); + qf[388] *= k_f; + qr[388] *= k_f * exp(-(-g_RT[2] + g_RT[15] + g_RT[18] - g_RT[21])); + // reaction 379: NH + NO <=> N2 + OH + k_f = 680000000 * exp((-0.78) * logT - (10.0643333160944) * invT); + qf[389] *= k_f; + qr[389] *= k_f * exp(-(-g_RT[4] - g_RT[7] + g_RT[15] + g_RT[18])); + // reaction 380: NH + NO2 <=> HNO + NO + k_f = 5718400; + qf[390] *= k_f; + qr[390] *= k_f * exp(-(g_RT[13] + g_RT[15] - g_RT[17] - g_RT[18])); + // reaction 381: NH + NO2 <=> N2O + OH + k_f = 3973800; + qf[391] *= k_f; + qr[391] *= k_f * exp(-(-g_RT[4] + g_RT[13] + g_RT[15] - g_RT[21])); + // reaction 382: N2 + M <=> 2 N + M + k_f = 1890000000000 * exp((-0.85) * logT - (113198.588972772) * invT); + Corr = mixture + (15.25) * sc[5]; + qf[42] *= Corr * k_f; + qr[42] *= Corr * k_f * exp(-(g_RT[7] - 2.000000 * g_RT[16])) * (refCinv); + // reaction 383: N + OH <=> H + NO + k_f = 185000000 * exp((-0.3094) * logT - (2.00645065072987) * invT); + qf[392] *= k_f; + qr[392] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[16] - g_RT[18])); + // reaction 384: N + O2 <=> NO + O + k_f = 5840 * exp((1.01) * logT - (3119.94332798926) * invT); + qf[393] *= k_f; + qr[393] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[16] - g_RT[18])); + // reaction 385: N + NO <=> N2 + O + k_f = 70300000 * exp((-0.0505) * logT - (122.471865690221) * invT); + qf[394] *= k_f; + qr[394] *= k_f * exp(-(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18])); + // reaction 386: N + NO <=> N2 + O + k_f = -65500000000 * exp((-1.0436) * logT - (750.301080881495) * invT); + qf[395] *= k_f; + qr[395] *= k_f * exp(-(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18])); + // reaction 387: 2 NH2 (+M) <=> N2H4 (+M) + k_f = 562000000 * exp((-0.414) * logT - (33.0110132767896) * invT); + Corr = mixture + (-0.31) * sc[6] + (-0.41) * sc[8] + (3.87) * sc[11]; + redP = Corr / k_f * 4.13e+16 * exp(-3.41 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.87) * exp(-T * 1e+30) + 0.13 * exp(-T * 1e-30) + exp(-1e+30 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[24])) * (refC); + // reaction 388: H + N2H4 <=> H2 + N2H3 + k_f = 0.276 * exp((2.56) * logT - (613.924332281758) * invT); + qf[396] *= k_f; + qr[396] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[23] + g_RT[24])); + // reaction 389: N2H4 + O <=> N2H3 + OH + k_f = 450000 * exp(-(-639.085165571994) * invT); + qf[397] *= k_f; + qr[397] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[23] + g_RT[24])); + // reaction 390: N2H4 + OH <=> H2O + N2H3 + k_f = 151 * exp((1.6491) * logT - (-756.817736703666) * invT); + qf[398] *= k_f; + qr[398] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])); + // reaction 391: N2H4 + O2 <=> HO2 + N2H3 + k_f = 5050000 * exp(-(16153.2549723315) * invT); + qf[399] *= k_f; + qr[399] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[23] + g_RT[24])); + // reaction 392: N2H4 + NH2 <=> N2H3 + NH3 + k_f = 3.8e-05 * exp((3.44) * logT - (-288.846366171909) * invT); + qf[400] *= k_f; + qr[400] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[23] + g_RT[24])); + // reaction 393: N2H4 + NH <=> N2H3 + NH2 + k_f = 6.09e-05 * exp((3.61) * logT - (2922.60188032728) * invT); + qf[401] *= k_f; + qr[401] *= k_f * exp(-(-g_RT[12] + g_RT[15] - g_RT[23] + g_RT[24])); + // reaction 394: N + N2H4 <=> N2H3 + NH + k_f = 10000 * exp((1) * logT - (1006.43333160944) * invT); + qf[402] *= k_f; + qr[402] *= k_f * exp(-(-g_RT[15] + g_RT[16] - g_RT[23] + g_RT[24])); + // reaction 395: N2H4 + NO <=> HNO + N2H3 + k_f = 6e-05 * exp((3.16) * logT - (15521.7180567466) * invT); + qf[403] *= k_f; + qr[403] *= k_f * exp(-(-g_RT[17] + g_RT[18] - g_RT[23] + g_RT[24])); + // reaction 396: N2H4 + NO2 <=> HONO + N2H3 + k_f = 8.2e-05 * exp((3.13) * logT - (4458.49965902982) * invT); + qf[404] *= k_f; + qr[404] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[23] + g_RT[24])); + // reaction 397: N2H4 + O <=> H2O + N2H2 + k_f = 290000 * exp(-(-639.085165571994) * invT); + qf[405] *= k_f; + qr[405] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[22] + g_RT[24])); + // reaction 398: H + N2H4 <=> NH2 + NH3 + k_f = 2400 * exp(-(1559.97166399463) * invT); + qf[406] *= k_f; + qr[406] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[12] + g_RT[24])); + // reaction 399: N2H3 (+M) <=> NH + NH2 (+M) + k_f = 14790000000000 * exp((-0.179) * logT - (44659.4726568373) * invT); + Corr = mixture + (2) * sc[1] + (2) * sc[11]; + redP = + Corr / k_f * 3.344e+36 * exp(-6.531 * logT - (63511.4786078795) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.394) * exp(-T * 8.65179135339972e-06) + + 0.606 * exp(-T * 0.000108861310690181) + exp(-9792.2 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(-g_RT[12] - g_RT[15] + g_RT[23])) * (refCinv); + // reaction 400: N2H3 + M <=> H + N2H2 + M + k_f = 3.54e+38 * exp((-7.9298) * logT - (34249.5301346682) * invT); + Corr = mixture; + qf[43] *= Corr * k_f; + qr[43] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[22] + g_RT[23])) * (refCinv); + // reaction 401: H + N2H3 <=> H2 + N2H2 + k_f = 0.007476 * exp((2.796) * logT - (2355.05399596609) * invT); + qf[407] *= k_f; + qr[407] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[22] + g_RT[23])); + // reaction 402: N2H3 + O <=> N2H2 + OH + k_f = 170 * exp((1.5) * logT - (-325.077966109849) * invT); + qf[408] *= k_f; + qr[408] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[22] + g_RT[23])); + // reaction 403: N2H3 + OH <=> H2O + N2H2 + k_f = 1.2 * exp((2) * logT - (-599.834265639226) * invT); + qf[409] *= k_f; + qr[409] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])); + // reaction 404: HO2 + N2H3 <=> H2O2 + N2H2 + k_f = 0.028 * exp((2.69) * logT - (-805.146665287552) * invT); + qf[410] *= k_f; + qr[410] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[22] + g_RT[23])); + // reaction 405: N2H3 + NH <=> N2H2 + NH2 + k_f = 20000000; + qf[411] *= k_f; + qr[411] *= k_f * exp(-(-g_RT[12] + g_RT[15] - g_RT[22] + g_RT[23])); + // reaction 406: N2H3 + NH2 <=> N2H2 + NH3 + k_f = 6.08e-07 * exp((3.574) * logT - (598.827832307616) * invT); + qf[412] *= k_f; + qr[412] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[22] + g_RT[23])); + // reaction 407: H + N2H3 <=> NH + NH3 + k_f = 100000; + qf[413] *= k_f; + qr[413] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[15] + g_RT[23])); + // reaction 408: N2H3 + O <=> HNO + NH2 + k_f = 30000000; + qf[414] *= k_f; + qr[414] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[23])); + // reaction 409: N2H3 + O => H + NH2 + NO + k_f = 30000000; + qf[415] *= k_f; + qr[415] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[12] - g_RT[18] + g_RT[23])) * + (refCinv); + // reaction 410: N2H3 + OH <=> HNO + NH3 + k_f = 1000000 * exp(-(7548.2499870708) * invT); + qf[416] *= k_f; + qr[416] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[17] + g_RT[23])); + // reaction 411: N2H2 + M <=> H + NNH + M + k_f = 1.41e+37 * exp((-7.6036) * logT - (37623.2456272228) * invT); + Corr = mixture + (6) * sc[5]; + qf[44] *= Corr * k_f; + qr[44] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[20] + g_RT[22])) * (refCinv); + // reaction 412: H + N2H2 <=> H2 + NNH + k_f = 434 * exp((1.76) * logT - (1378.81366430493) * invT); + qf[417] *= k_f; + qr[417] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[20] + g_RT[22])); + // reaction 413: N2H2 + O <=> NNH + OH + k_f = 111 * exp((1.62) * logT - (404.996824106291) * invT); + qf[418] *= k_f; + qr[418] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[20] + g_RT[22])); + // reaction 414: N2H2 + OH <=> H2O + NNH + k_f = 0.00674 * exp((2.8) * logT - (-255.130849562993) * invT); + qf[419] *= k_f; + qr[419] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[20] + g_RT[22])); + // reaction 415: N2H2 + NH <=> NH2 + NNH + k_f = 2.4 * exp((2) * logT - (-599.834265639226) * invT); + qf[420] *= k_f; + qr[420] *= k_f * exp(-(-g_RT[12] + g_RT[15] - g_RT[20] + g_RT[22])); + // reaction 416: N2H2 + NH2 <=> NH3 + NNH + k_f = 0.271 * exp((2.226) * logT - (-518.313165778861) * invT); + qf[421] *= k_f; + qr[421] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[20] + g_RT[22])); + // reaction 417: N2H2 + NO <=> N2O + NH2 + k_f = 4000000 * exp(-(5999.34908972387) * invT); + qf[422] *= k_f; + qr[422] *= k_f * exp(-(-g_RT[12] + g_RT[18] - g_RT[21] + g_RT[22])); + // reaction 418: NNH <=> H + N2 + k_f = 300000000; + qf[423] *= k_f; + qr[423] *= k_f * exp(-(-g_RT[2] - g_RT[7] + g_RT[20])) * (refCinv); + // reaction 419: NNH + O <=> N2 + OH + k_f = 12000000 * exp((0.145) * logT - (-109.198016479624) * invT); + qf[424] *= k_f; + qr[424] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[7] + g_RT[20])); + // reaction 420: NNH + O2 <=> HO2 + N2 + k_f = 560000000 * exp((-0.385) * logT - (-6.54181665546136) * invT); + qf[425] *= k_f; + qr[425] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[20])); + // reaction 421: HO2 + NNH <=> H2O2 + N2 + k_f = 0.014 * exp((2.69) * logT - (-804.915185621281) * invT); + qf[426] *= k_f; + qr[426] *= k_f * exp(-(-g_RT[7] - g_RT[9] + g_RT[10] + g_RT[20])); + // reaction 422: NH + NNH <=> N2 + NH2 + k_f = 50000000; + qf[427] *= k_f; + qr[427] *= k_f * exp(-(-g_RT[7] - g_RT[12] + g_RT[15] + g_RT[20])); + // reaction 423: H + NNH <=> H2 + N2 + k_f = 100000000; + qf[428] *= k_f; + qr[428] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[7] + g_RT[20])); + // reaction 424: NNH + OH <=> H2O + N2 + k_f = 50000000; + qf[429] *= k_f; + qr[429] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[20])); + // reaction 425: NNH + NO <=> HNO + N2 + k_f = 50000000; + qf[430] *= k_f; + qr[430] *= k_f * exp(-(-g_RT[7] - g_RT[17] + g_RT[18] + g_RT[20])); + // reaction 426: NH2 + NNH <=> N2 + NH3 + k_f = 50000000; + qf[431] *= k_f; + qr[431] *= k_f * exp(-(-g_RT[7] - g_RT[11] + g_RT[12] + g_RT[20])); + // reaction 427: NNH + O <=> NH + NO + k_f = 780000 * exp((0.381) * logT - (-205.81561631413) * invT); + qf[432] *= k_f; + qr[432] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[18] + g_RT[20])); + // reaction 428: NNH + O <=> H + N2O + k_f = 190000000 * exp((-0.274) * logT - (-11.0707666477038) * invT); + qf[433] *= k_f; + qr[433] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[20] - g_RT[21])); + // reaction 429: N + O + M <=> NO + M + k_f = 760 * exp((-0.1) * logT - (-890.693498474354) * invT); + Corr = mixture + (15.25) * sc[5]; + qf[45] *= Corr * k_f; + qr[45] *= Corr * k_f * exp(-(g_RT[3] + g_RT[16] - g_RT[18])) * (refC); + // reaction 430: HO2 + NO <=> NO2 + OH + k_f = 2100000 * exp(-(-250.098682904946) * invT); + qf[434] *= k_f; + qr[434] *= k_f * exp(-(-g_RT[4] + g_RT[10] - g_RT[13] + g_RT[18])); + // reaction 431: NO + O (+M) <=> NO2 (+M) + k_f = 1300000000 * exp((-0.75) * logT); + Corr = mixture + (9) * sc[5] + (-0.2) * sc[6] + (-0.4) * sc[8] + + (5.2) * sc[13] + (0.8) * sc[18] + (3.4) * sc[21] + (5) * sc[25]; + redP = + Corr / k_f * 9440000000000 * exp(-2.87 * logT - (780.48904866312) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.038) * exp(-T * 0.1) + 0.962 * exp(-T * 0.000125596583772921) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[3] - g_RT[13] + g_RT[18])) * (refC); + // reaction 432: H + NO2 <=> NO + OH + k_f = 230000 * exp((0.84) * logT - (-532.403232421393) * invT); + qf[435] *= k_f; + qr[435] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[13] - g_RT[18])); + // reaction 433: NO2 + O <=> NO + O2 + k_f = 5180000000 * exp((-1.035) * logT - (27.1693722901289) * invT); + qf[436] *= k_f; + qr[436] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18])); + // reaction 434: NO2 + O <=> NO + O2 + k_f = 84800000000 * exp((-0.861) * logT - (6121.17784451519) * invT); + qf[437] *= k_f; + qr[437] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18])); + // reaction 435: 2 NO2 <=> 2 NO + O2 + k_f = 4500000 * exp(-(13888.2767595445) * invT); + qf[438] *= k_f; + qr[438] *= k_f * + exp(-(-g_RT[6] + 2.000000 * g_RT[13] - 2.000000 * g_RT[18])) * + (refCinv); + // reaction 436: H2 + NO2 <=> H + HONO + k_f = 1.155e-06 * exp((3.886) * logT - (13073.5689776066) * invT); + qf[439] *= k_f; + qr[439] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[14])); + // reaction 437: HO2 + NO2 <=> HONO + O2 + k_f = 1.9e-06 * exp((3.32) * logT - (1531.79153070957) * invT); + qf[440] *= k_f; + qr[440] *= k_f * exp(-(-g_RT[6] + g_RT[10] + g_RT[13] - g_RT[14])); + // reaction 438: N2O (+M) <=> N2 + O (+M) + k_f = 169000000000 * exp(-(29011.9504336395) * invT); + Corr = mixture + (11) * sc[5] + (0.4) * sc[6] + (0.7) * sc[7] + (2) * sc[18] + + (2.5) * sc[21]; + redP = Corr / k_f * 1040000000 * exp(-(30097.3887817803) * invT); + Corr = redP / (1. + redP); + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[7] + g_RT[21])) * (refCinv); + // reaction 439: H + N2O <=> N2 + OH + k_f = 67000 * exp(-(2712.33782868744) * invT); + qf[441] *= k_f; + qr[441] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21])); + // reaction 440: H + N2O <=> N2 + OH + k_f = 440000000 * exp(-(9510.7949837092) * invT); + qf[442] *= k_f; + qr[442] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21])); + // reaction 441: N2O + O <=> 2 NO + k_f = 17480000000 * exp((-0.557) * logT - (14115.2274758224) * invT); + qf[443] *= k_f; + qr[443] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[18] + g_RT[21])); + // reaction 442: N2O + O <=> N2 + O2 + k_f = 3690000 * exp(-(8019.26078626401) * invT); + qf[444] *= k_f; + qr[444] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[7] + g_RT[21])); + // reaction 443: N2O + OH <=> HO2 + N2 + k_f = 1.3e-08 * exp((4.72) * logT - (18397.6013018206) * invT); + qf[445] *= k_f; + qr[445] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[10] + g_RT[21])); + // reaction 444: N2O + OH <=> HNO + NO + k_f = 1.2e-10 * exp((4.33) * logT - (12620.6739783824) * invT); + qf[446] *= k_f; + qr[446] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[18] + g_RT[21])); + // reaction 445: N2O + NO <=> N2 + NO2 + k_f = 0.53 * exp((2.23) * logT - (23289.3705101082) * invT); + qf[447] *= k_f; + qr[447] *= k_f * exp(-(-g_RT[7] - g_RT[13] + g_RT[18] + g_RT[21])); + // reaction 446: HNO <=> H + NO + k_f = 1.82590000000001e+20 * exp((-3.008) * logT - (24094.01395873) * invT); + qf[448] *= k_f; + qr[448] *= k_f * exp(-(-g_RT[2] + g_RT[17] - g_RT[18])) * (refCinv); + // reaction 447: H + HNO <=> H2 + NO + k_f = 16600 * exp((1.18) * logT - (-224.434632948905) * invT); + qf[449] *= k_f; + qr[449] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[17] - g_RT[18])); + // reaction 448: NH3 + NO <=> HNO + NH2 + k_f = 0.0014583 * exp((3.12) * logT - (27421.9367346963) * invT); + qf[450] *= k_f; + qr[450] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[17] + g_RT[18])); + // reaction 449: HNO + O <=> NO + OH + k_f = 23000000; + qf[451] *= k_f; + qr[451] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[17] - g_RT[18])); + // reaction 450: HNO + OH <=> H2O + NO + k_f = 1200 * exp((1.189) * logT - (168.074366378776) * invT); + qf[452] *= k_f; + qr[452] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18])); + // reaction 451: HNO + OH <=> H2O + NO + k_f = 63000 * exp((0.39) * logT - (1903.16543007345) * invT); + qf[453] *= k_f; + qr[453] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18])); + // reaction 452: HNO + O2 <=> HO2 + NO + k_f = 20000000 * exp(-(7045.03332126608) * invT); + qf[454] *= k_f; + qr[454] *= k_f * exp(-(g_RT[6] - g_RT[10] + g_RT[17] - g_RT[18])); + // reaction 453: HNO + NO2 <=> HONO + NO + k_f = 0.044 * exp((2.6) * logT - (2032.99532985107) * invT); + qf[455] *= k_f; + qr[455] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[17] - g_RT[18])); + // reaction 454: HNO + OH <=> H + HONO + k_f = 0.00148 * exp((2.72) * logT - (2291.64869607469) * invT); + qf[456] *= k_f; + qr[456] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[14] + g_RT[17])); + // reaction 455: 2 HNO <=> H2O + N2O + k_f = 900 * exp(-(1559.97166399463) * invT); + qf[457] *= k_f; + qr[457] *= k_f * exp(-(-g_RT[5] + 2.000000 * g_RT[17] - g_RT[21])); + // reaction 456: H2NO + M <=> H + HNO + M + k_f = 2.8e+18 * exp((-2.83) * logT - (32666.3098607134) * invT); + Corr = mixture + (9) * sc[5]; + qf[46] *= Corr * k_f; + qr[46] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[17] + g_RT[19])) * (refCinv); + // reaction 457: H + H2NO <=> H2 + HNO + k_f = 480 * exp((1.5) * logT - (784.917355322202) * invT); + qf[458] *= k_f; + qr[458] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[17] + g_RT[19])); + // reaction 458: H2NO + O <=> HNO + OH + k_f = 330 * exp((1.5) * logT - (244.965872913738) * invT); + qf[459] *= k_f; + qr[459] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[19])); + // reaction 459: H2NO + OH <=> H2O + HNO + k_f = 2.4 * exp((2) * logT - (599.934908972387) * invT); + qf[460] *= k_f; + qr[460] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); + // reaction 460: H2NO + O2 <=> HNO + HO2 + k_f = 0.173 * exp((2.19) * logT - (9057.89998448495) * invT); + qf[461] *= k_f; + qr[461] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[17] + g_RT[19])); + // reaction 461: H2NO + HO2 <=> H2O2 + HNO + k_f = 0.1082 * exp((2.16) * logT - (-1810.07034689958) * invT); + qf[462] *= k_f; + qr[462] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[17] + g_RT[19])); + // reaction 462: H2NO + NO2 <=> HNO + HONO + k_f = 300000 * exp(-(1006.43333160944) * invT); + qf[463] *= k_f; + qr[463] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[17] + g_RT[19])); + // reaction 463: H2NO + NH2 <=> HNO + NH3 + k_f = 0.9 * exp((1.94) * logT - (-291.865666166737) * invT); + qf[464] *= k_f; + qr[464] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[17] + g_RT[19])); + // reaction 464: H2NO + NO <=> 2 HNO + k_f = 0.02 * exp((2) * logT - (6541.81665546136) * invT); + qf[465] *= k_f; + qr[465] *= k_f * exp(-(-2.000000 * g_RT[17] + g_RT[18] + g_RT[19])); + // reaction 465: NO + OH <=> HONO + k_f = 3.09e+17 * exp((-4.17) * logT - (815.714215269451) * invT); + qf[466] *= k_f; + qr[466] *= k_f * exp(-(g_RT[4] - g_RT[14] + g_RT[18])) * (refC); + // reaction 466: HONO + O <=> NO2 + OH + k_f = 12000000 * exp(-(2999.17132819613) * invT); + qf[467] *= k_f; + qr[467] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[13] + g_RT[14])); + // reaction 467: HONO + OH <=> H2O + NO2 + k_f = 1700000 * exp(-(-261.672666218454) * invT); + qf[468] *= k_f; + qr[468] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[13] + g_RT[14])); + // reaction 468: 2 HONO <=> H2O + NO + NO2 + k_f = 3.5e-07 * exp((3.64) * logT - (6109.0503228693) * invT); + qf[469] *= k_f; + qr[469] *= k_f * + exp(-(-g_RT[5] - g_RT[13] + 2.000000 * g_RT[14] - g_RT[18])) * + (refCinv); + // reaction 469: H + HONO <=> H2O + NO + k_f = 4300 * exp((0.98) * logT - (2048.09182982521) * invT); + qf[470] *= k_f; + qr[470] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[14] - g_RT[18])); + // reaction 470: CO + NO2 <=> CO2 + NO + k_f = 90000000 * exp(-(17008.7233041995) * invT); + qf[471] *= k_f; + qr[471] *= k_f * exp(-(g_RT[13] - g_RT[18] - g_RT[25] + g_RT[26])); + // reaction 471: CO + N2O <=> CO2 + N2 + k_f = 270000 * exp(-(10183.5956658901) * invT); + qf[472] *= k_f; + qr[472] *= k_f * exp(-(-g_RT[7] + g_RT[21] - g_RT[25] + g_RT[26])); + // reaction 472: HCO + NO <=> CO + HNO + k_f = 6900000; + qf[473] *= k_f; + qr[473] *= k_f * exp(-(-g_RT[17] + g_RT[18] - g_RT[26] + g_RT[32])); + // reaction 473: HCO + HNO <=> CH2O + NO + k_f = 5.8e-07 * exp((3.84) * logT - (57.8699165675428) * invT); + qf[474] *= k_f; + qr[474] *= k_f * exp(-(g_RT[17] - g_RT[18] + g_RT[32] - g_RT[33])); + // reaction 474: HCO + NO2 <=> CO2 + H + NO + k_f = 23000000; + qf[475] *= k_f; + qr[475] *= k_f * + exp(-(-g_RT[2] + g_RT[13] - g_RT[18] - g_RT[25] + g_RT[32])) * + (refCinv); + // reaction 475: HCO + NO2 <=> CO + HONO + k_f = 5000000; + qf[476] *= k_f; + qr[476] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[32])); + // reaction 476: HCO + NO2 <=> CO + NO + OH + k_f = 5000000; + qf[477] *= k_f; + qr[477] *= k_f * + exp(-(-g_RT[4] + g_RT[13] - g_RT[18] - g_RT[26] + g_RT[32])) * + (refCinv); + // reaction 477: CH4 + NH2 <=> CH3 + NH3 + k_f = 0.0015 * exp((3.01) * logT - (5001.97365809891) * invT); + qf[478] *= k_f; + qr[478] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[27] - g_RT[28])); + // reaction 478: CH4 + NO2 <=> CH3 + HONO + k_f = 1.1e-07 * exp((4.28) * logT - (13234.5983106641) * invT); + qf[479] *= k_f; + qr[479] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28])); + // reaction 479: CH4 + NO2 <=> CH3 + HONO + k_f = 7.4e-05 * exp((3.42) * logT - (16656.4716381362) * invT); + qf[480] *= k_f; + qr[480] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28])); + // reaction 480: CH3 + NH2 <=> CH4 + NH + k_f = 2.8 * exp((1.94) * logT - (4634.62549206147) * invT); + qf[481] *= k_f; + qr[481] *= k_f * exp(-(g_RT[12] - g_RT[15] - g_RT[27] + g_RT[28])); + // reaction 481: CH3 + NH2 <=> CH2 + NH3 + k_f = 1.6 * exp((1.87) * logT - (3809.35016014173) * invT); + qf[482] *= k_f; + qr[482] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[28] - g_RT[31])); + // reaction 482: CH3 + H2NO <=> CH3O + NH2 + k_f = 20000000; + qf[483] *= k_f; + qr[483] *= k_f * exp(-(-g_RT[12] + g_RT[19] + g_RT[28] - g_RT[35])); + // reaction 483: CH3 + H2NO <=> CH4 + HNO + k_f = 1.6 * exp((1.87) * logT - (1490.02454744777) * invT); + qf[484] *= k_f; + qr[484] *= k_f * exp(-(-g_RT[17] + g_RT[19] - g_RT[27] + g_RT[28])); + // reaction 484: CH3 + HNO <=> CH4 + NO + k_f = 150000 * exp((0.76) * logT - (175.119399700042) * invT); + qf[485] *= k_f; + qr[485] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[27] + g_RT[28])); + // reaction 485: CH3 + NO <=> H2CN + OH + k_f = 1.5e-07 * exp((3.52) * logT - (1987.70582992864) * invT); + qf[486] *= k_f; + qr[486] *= k_f * exp(-(-g_RT[4] + g_RT[18] + g_RT[28] - g_RT[52])); + // reaction 486: CH3 + NO2 <=> CH3O + NO + k_f = 43000000 * exp((-0.2) * logT); + qf[487] *= k_f; + qr[487] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[28] - g_RT[35])); + // reaction 487: CH2 + NO2 <=> CH2O + NO + k_f = 59000000; + qf[488] *= k_f; + qr[488] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[31] - g_RT[33])); + // reaction 488: CH3O + NO <=> CH2O + HNO + k_f = 7500000 * exp(-(1014.98801492812) * invT); + qf[489] *= k_f; + qr[489] *= k_f * exp(-(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35])); + // reaction 489: CH3O + NO <=> CH2O + HNO + k_f = 2500000000000 * exp((-2.56) * logT); + qf[490] *= k_f; + qr[490] *= k_f * exp(-(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35])); + // reaction 490: CH3O + NO2 <=> CH2O + HONO + k_f = 6000000 * exp(-(1149.85008136378) * invT); + qf[491] *= k_f; + qr[491] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[35])); + // reaction 491: CH2OH + NO2 <=> CH2O + HONO + k_f = 5000000; + qf[492] *= k_f; + qr[492] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[44])); + // reaction 492: CH3O2 + NO <=> CH3O + NO2 + k_f = 1400000 * exp(-(-359.799916050375) * invT); + qf[493] *= k_f; + qr[493] *= k_f * exp(-(-g_RT[13] + g_RT[18] + g_RT[29] - g_RT[35])); + // reaction 493: CH3NO2 (+M) <=> CH3 + NO2 (+M) + k_f = 2.14e+16 * exp(-(29941.3916153808) * invT); + Corr = mixture + sc[1] + (11) * sc[5] + (-0.1) * sc[6] + (-0.3) * sc[8] + + (2.6) * sc[25] + (0.75) * sc[26]; + redP = + Corr / k_f * 1.992e+55 * exp(-12.662 * logT - (35673.0294388966) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.32) * exp(-T * 1000000) + 0.68 * exp(-T * 0.000666666666666667) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(-g_RT[13] - g_RT[28] + g_RT[53])) * (refCinv); + // reaction 494: CH3NO2 <=> CH3O + NO + k_f = 1.299e+57 * exp((-13.41) * logT - (37016.6179365952) * invT); + qf[494] *= k_f; + qr[494] *= k_f * exp(-(-g_RT[18] - g_RT[35] + g_RT[53])) * (refCinv); + // reaction 495: CH3OH + NH2 <=> CH3O + NH3 + k_f = 2.4669e-06 * exp((3.564) * logT - (2080.0712489371) * invT); + qf[495] *= k_f; + qr[495] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[35] + g_RT[37])); + // reaction 496: CH3OH + NH2 <=> CH2OH + NH3 + k_f = 3.55145e-06 * exp((3.7243) * logT - (2016.15266804658) * invT); + qf[496] *= k_f; + qr[496] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[37] - g_RT[44])); + // reaction 497: CH2OH + NH2 <=> CH2O + NH3 + k_f = 1.3 * exp((1.94) * logT - (578.699165675428) * invT); + qf[497] *= k_f; + qr[497] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[44])); + // reaction 498: CH2OH + NH2 <=> CH3OH + NH + k_f = 5.6 * exp((1.94) * logT - (7333.37647077218) * invT); + qf[498] *= k_f; + qr[498] *= k_f * exp(-(g_RT[12] - g_RT[15] - g_RT[37] + g_RT[44])); + // reaction 499: CH3O + NH2 <=> CH2O + NH3 + k_f = 3.3 * exp((1.94) * logT - (-578.699165675428) * invT); + qf[499] *= k_f; + qr[499] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[35])); + // reaction 500: H2CN + O2 <=> CH2O + NO + k_f = 3000000 * exp(-(2999.67454486193) * invT); + qf[500] *= k_f; + qr[500] *= k_f * exp(-(g_RT[6] - g_RT[18] - g_RT[33] + g_RT[52])); + // reaction 501: C2H6 + NO2 <=> C2H5 + HONO + k_f = 3.3e-06 * exp((3.84) * logT - (12026.8783127328) * invT); + qf[501] *= k_f; + qr[501] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39])); + // reaction 502: C2H6 + NO2 <=> C2H5 + HONO + k_f = 8.5e-05 * exp((3.45) * logT - (16102.933305751) * invT); + qf[502] *= k_f; + qr[502] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39])); + // reaction 503: C2H5 + NO2 <=> C2H5O + NO + k_f = 40000000 * exp((-0.2) * logT); + qf[503] *= k_f; + qr[503] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[38] - g_RT[47])); + // reaction 504: C2H5O + NO <=> CH3CHO + HNO + k_f = 6600000; + qf[504] *= k_f; + qr[504] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[47] - g_RT[48])); + // reaction 505: C2H5O + NO2 <=> CH3CHO + HONO + k_f = 1700000; + qf[505] *= k_f; + qr[505] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[47] - g_RT[48])); + // reaction 506: CH2CHO + NO2 <=> CH2CO + HONO + k_f = 2000000000 * exp((-0.68) * logT - (719.599832100749) * invT); + qf[506] *= k_f; + qr[506] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[41] - g_RT[42])); + // reaction 507: C2H5O2 + NO <=> C2H5O + NO2 + k_f = 1400000 * exp(-(-359.799916050375) * invT); + qf[507] *= k_f; + qr[507] *= k_f * exp(-(-g_RT[13] + g_RT[18] + g_RT[45] - g_RT[47])); + // reaction 508: C2H4 + NO2 <=> C2H3 + HONO + k_f = 3.1698e-05 * exp((3.7653) * logT - (16010.3917609095) * invT); + qf[508] *= k_f; + qr[508] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[34] - g_RT[40])); + // reaction 509: CH2CO + NO2 <=> HCCO + HONO + k_f = 3.1698e-05 * exp((3.7653) * logT - (16010.3917609095) * invT); + qf[509] *= k_f; + qr[509] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[42] - g_RT[49])); + // reaction 510: CH2O + NO2 <=> HCO + HONO + k_f = 0.0016 * exp((2.77) * logT - (6909.1648214988) * invT); + qf[510] *= k_f; + qr[510] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[32] + g_RT[33])); + // reaction 511: C2H3 + NO2 <=> CH2CHO + NO + k_f = 12000000 * exp((-0.2) * logT); + qf[511] *= k_f; + qr[511] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[40] - g_RT[41])); + // reaction 512: C3H8 + NO2 <=> HONO + NC3H7 + k_f = 6.175e-06 * exp((3.83) * logT - (12127.5216458937) * invT); + qf[512] *= k_f; + qr[512] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51])); + // reaction 513: C3H8 + NO2 <=> HONO + NC3H7 + k_f = 0.0001225 * exp((3.5) * logT - (16404.8633052339) * invT); + qf[513] *= k_f; + qr[513] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51])); + // reaction 514: C3H8 + NO2 <=> HONO + IC3H7 + k_f = 4.125e-06 * exp((3.69) * logT - (10617.8716484796) * invT); + qf[514] *= k_f; + qr[514] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55])); + // reaction 515: C3H8 + NO2 <=> HONO + IC3H7 + k_f = 4.5e-05 * exp((3.38) * logT - (14995.8566409806) * invT); + qf[515] *= k_f; + qr[515] *= k_f * exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55])); + // reaction 516: HNO + NC3H7 <=> C3H8 + NO + k_f = 150000 * exp((0.76) * logT - (175.119399700042) * invT); + qf[516] *= k_f; + qr[516] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[51])); + // reaction 517: HNO + IC3H7 <=> C3H8 + NO + k_f = 150000 * exp((0.76) * logT - (175.119399700042) * invT); + qf[517] *= k_f; + qr[517] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[55])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; + + for (int i = 0; i < 61; ++i) { + wdot[i] = 0.0; + } + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 61; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[61]; + gibbs(g_RT, T); + + { + // reaction 10: H + OH (+M) <=> H2O (+M) + const amrex::Real k_f = + 25000000 * exp((0.234) * logT - (-57.366699901738) * invT); + amrex::Real Corr = mixture + (-0.43) * sc[0] + (0.5) * sc[1] + + (12) * sc[5] + (-1) * sc[6] + (-0.6) * sc[8]; + const amrex::Real redP = + Corr / k_f * 4530000000 * exp(-1.81 * logT - 247.582599575922 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.27 * exp(-T * 1e+30) + 0.73 * exp(-T * 1e-30) + exp(-1e+30 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5])) * (refC) * (sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 13: H2O2 (+M) <=> 2 OH (+M) + const amrex::Real k_f = + 2000000000000 * exp((0.9) * logT - (24531.3092413143) * invT); + amrex::Real Corr = mixture + (-0.12) * sc[0] + sc[1] + (8) * sc[5] + + (0.5) * sc[6] + (0.5) * sc[7] + (8.9) * sc[9] + + (0.86) * sc[25] + (1.4) * sc[26]; + const amrex::Real redP = + Corr / k_f * 2.35302e+18 * exp(-2.2929 * logT - 24528.4912279858 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.57 * exp(-T * 1e+30) + 0.43 * exp(-T * 1e-30) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9]); + const amrex::Real qr = Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[9])) * + (refCinv) * ((sc[4] * sc[4])); + const amrex::Real qdot = qf - qr; + wdot[4] += 2.000000 * qdot; + wdot[9] -= qdot; + } + + { + // reaction 26: H + O2 (+M) <=> HO2 (+M) + const amrex::Real k_f = 4660000 * exp((0.44) * logT); + amrex::Real Corr = mixture + (-1) * sc[0] + sc[1] + (16.6) * sc[5] + + (-1) * sc[7] + (-1) * sc[8] + (2.25) * sc[25] + + (3) * sc[26] + sc[27]; + const amrex::Real redP = + Corr / k_f * 40662000 * exp(-1.4 * logT - -90.8492271943867 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.5 * exp(-T * 1) + 0.5 * exp(-T * 1e-10) + exp(-1e+30 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[6]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * (refC) * (sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 27: H + O2 (+N2) <=> HO2 (+N2) + const amrex::Real k_f = 4660000 * exp((0.44) * logT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 191000000 * exp(-1.5568 * logT - 127.746582781186 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.5 * exp(-T * 1) + 0.5 * exp(-T * 1e-10) + exp(-1e+30 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[6] * sc[7]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * + (refC) * (sc[7] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 28: H + O2 (+HE) <=> HO2 (+HE) + const amrex::Real k_f = 4660000 * exp((0.44) * logT); + amrex::Real Corr = mixture; + const amrex::Real redP = Corr / k_f * 12160000 * exp(-1.23 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.33 * exp(-T * 1e+30) + 0.67 * exp(-T * 1e-30) + exp(-1e+30 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[2] * sc[6]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * + (refC) * (sc[0] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 34: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = 69300000 * exp((0.18) * logT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + (1.86) * sc[1] + + (7.57) * sc[5] + (0.43) * sc[7] + (1.86) * sc[25] + + (1.14) * sc[26] + (1.86) * sc[27] + (3.29) * sc[39]; + const amrex::Real redP = + Corr / k_f * 1.134e+19 * exp(-4.115 * logT - 1126.19889807096 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3 * exp(-T * 9.93739441518434e-05) + + 0.7 * exp(-T * 0.00219250164437623) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] - g_RT[27] + g_RT[28])) * (refC) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 42: CH2 + H (+M) <=> CH3 (+M) + const amrex::Real k_f = 600000000; + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + sc[25] + + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - 805.146665287552 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.438 * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[31]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] - g_RT[28] + g_RT[31])) * (refC) * (sc[28]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[28] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 51: CH3 + O2 (+M) <=> CH3O2 (+M) + const amrex::Real k_f = 7812 * exp((0.9) * logT); + amrex::Real Corr = mixture; + const amrex::Real redP = Corr / k_f * 6850000000000 * exp(-3 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4 * exp(-T * 0.001) + 0.6 * exp(-T * 0.0142857142857143) + + exp(-1700 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[6] * sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[6] + g_RT[28] - g_RT[29])) * (refC) * (sc[29]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[28] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 76: CH3O2H (+M) <=> CH3O + OH (+M) + const amrex::Real k_f = + 4.04972e+19 * exp((-1.153) * logT - (22267.5890701917) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 3.80285e+36 * exp(-7.502 * logT - 23528.4487480321 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1625 * exp(-T * 2.73508013784804e-05) + + 0.8375 * exp(-T * 0.00200481154771451) + exp(-9990 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[30]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[4] + g_RT[30] - g_RT[35])) * + (refCinv) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 83: CH3OH (+M) <=> CH3 + OH (+M) + const amrex::Real k_f = + 2.084e+18 * exp((-0.615) * logT - (46567.9721835682) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 1.5e+37 * exp(-6.995 * logT - 49311.3081588693 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2344 * exp(-T * 0.016803898504453) + + 0.7656 * exp(-T * 0.000523560209424084) + exp(-9374 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[4] - g_RT[28] + g_RT[37])) * + (refCinv) * (sc[4] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[28] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 84: CH3OH (+M) <=> CH2OH + H (+M) + const amrex::Real k_f = + 0.007896 * exp((5.038) * logT - (42505.4033971936) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 3.39e+36 * exp(-7.244 * logT - 52953.4897426307 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3157 * exp(-T * 2.41004506784277e-05) + + 0.6843 * exp(-T * 2.69912818159734e-05) + exp(-3980 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[44])) * + (refCinv) * (sc[2] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 113: H + HCO (+M) <=> CH2O (+M) + const amrex::Real k_f = + 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 1350000000000 * exp(-2.57 * logT - 717.083748771726 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2176 * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[32]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[32] - g_RT[33])) * (refC) * (sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[32] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 114: CO + H2 (+M) <=> CH2O (+M) + const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42445.3193272965 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0679999999999999 * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[26]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[26] - g_RT[33])) * (refC) * (sc[33]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[26] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 135: CH2OH (+M) <=> CH2O + H (+M) + const amrex::Real k_f = + 56692000000 * exp((0.811) * logT - (19919.8317158798) * invT); + amrex::Real Corr = mixture + (-0.33) * sc[0] + sc[1] + (5) * sc[5] + + (-0.15) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + + (1.5) * sc[33] + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 2.6923e+15 * exp(-1.99 * logT - 12077.1999793133 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.156 * exp(-T * 0.00111111111111111) + 0.844 * exp(-T * 1) + + exp(-3315 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[44]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[33] + g_RT[44])) * + (refCinv) * (sc[2] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 136: CH3O (+M) <=> CH2O + H (+M) + const amrex::Real k_f = + 11300000000 * exp((1.21) * logT - (12119.9230742401) * invT); + amrex::Real Corr = mixture + (-0.33) * sc[0] + sc[1] + (5) * sc[5] + + (-0.15) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 60220000000 * exp(-0.547 * logT - 9069.92686279769 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.659 * exp(-T * 0.0357142857142857) + 0.341 * exp(-T * 0.001) + + exp(-2339 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[35]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[33] + g_RT[35])) * + (refCinv) * (sc[2] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 137: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[1] + (5) * sc[5] + + (-0.3) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.158 * exp(-T * 0.008) + 0.842 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[38]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[38] - g_RT[39])) * (refC) * (sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 138: 2 CH3 (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 235000000 * exp((-0.337) * logT - (-2.48639354574112) * invT); + amrex::Real Corr = mixture + (4) * sc[5] + (2) * sc[25] + sc[26]; + const amrex::Real redP = + Corr / k_f * 8.054e+19 * exp(-3.75 * logT - 493.957479153913 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(1 * exp(-T * 0.00175438596491228) + exp(-1e+30 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[28] * sc[28])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[28] - g_RT[39])) * (refC) * (sc[39]); + const amrex::Real qdot = qf - qr; + wdot[28] -= 2.000000 * qdot; + wdot[39] += qdot; + } + + { + // reaction 150: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 956.9 * exp((1.463) * logT - (681.858582165395) * invT); + amrex::Real Corr = mixture + (-0.5) * sc[0] + sc[1] + (5) * sc[5] + + (-0.3) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 1.419e+27 * exp(-6.642 * logT - 2903.05694502743 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 1.569 * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[34]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[34] - g_RT[38])) * (refC) * (sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[34] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 198: C2H2 + H (+M) <=> C2H3 (+M) + const amrex::Real k_f = + 17100 * exp((1.266) * logT - (1363.21394766499) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[1] + (5) * sc[5] + + (0.4) * sc[7] + (-0.3) * sc[8] + sc[25] + + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 6.346e+19 * exp(-4.664 * logT - 1902.15899674184 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.212 * exp(-T * -9.80392156862745e-05) + 0.788 * exp(-T * 1e+30) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[43]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] - g_RT[40] + g_RT[43])) * (refC) * (sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[40] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 226: CH3CHO (+M) <=> CH3 + HCO (+M) + const amrex::Real k_f = + 2.72e+22 * exp((-1.74) * logT - (43455.2751755666) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 1.144e+53 * exp(-11.3 * logT - 48264.7684589952 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.817 * exp(-T * 0.00216450216450216) + + 0.183 * exp(-T * 5.96196267811363e-06) + exp(-1580000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[48]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[28] - g_RT[32] + g_RT[48])) * (refCinv) * + (sc[28] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[32] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 245: CH2 + CO (+M) <=> CH2CO (+M) + const amrex::Real k_f = + 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[1] + (5) * sc[5] + + (-0.3) * sc[8] + sc[25] + (0.5) * sc[26] + sc[27] + + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[26] * sc[31]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[26] + g_RT[31] - g_RT[42])) * (refC) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[26] -= qdot; + wdot[31] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 270: C2H5O (+M) <=> CH2O + CH3 (+M) + const amrex::Real k_f = + 63000000000 * exp((0.93) * logT - (8603.9985519291) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 4.7e+19 * exp(-3 * logT - 8319.17791908363 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.574 * exp(-T * 3.33333333333333) + + 0.426 * exp(-T * 0.000438981562774363) + exp(-100000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[47]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[28] - g_RT[33] + g_RT[47])) * (refCinv) * + (sc[28] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[33] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 273: C3H8 (+M) <=> C2H5 + CH3 (+M) + const amrex::Real k_f = + 1.29e+37 * exp((-5.84) * logT - (49003.2389160636) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + (2) * sc[1] + (8) * sc[5] + + (0.5) * sc[7] + (1.9) * sc[25] + (1.2) * sc[26] + + (1.9) * sc[27] + (3.3) * sc[39]; + const amrex::Real redP = + Corr / k_f * 5.64e+68 * exp(-15.74 * logT - 49674.5299482471 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.69 * exp(-T * 0.02) + 0.31 * exp(-T * 0.000333333333333333) + + exp(-9000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[50]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[28] - g_RT[38] + g_RT[50])) * (refCinv) * + (sc[28] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[38] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 274: H + NC3H7 (+M) <=> C3H8 (+M) + const amrex::Real k_f = 36000000; + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (-0.3) * sc[8] + sc[25] + + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real redP = + Corr / k_f * 3.01e+36 * exp(-9.32 * logT - 2935.56474163841 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.502 * exp(-T * 0.00076103500761035) + + 0.498 * exp(-T * 0.00076103500761035) + exp(-50000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[51]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] - g_RT[50] + g_RT[51])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 387: 2 NH2 (+M) <=> N2H4 (+M) + const amrex::Real k_f = + 562000000 * exp((-0.414) * logT - (33.0110132767896) * invT); + amrex::Real Corr = + mixture + (-0.31) * sc[6] + (-0.41) * sc[8] + (3.87) * sc[11]; + const amrex::Real redP = Corr / k_f * 4.13e+16 * exp(-3.41 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.87 * exp(-T * 1e+30) + 0.13 * exp(-T * 1e-30) + exp(-1e+30 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[12] * sc[12])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[24])) * (refC) * (sc[24]); + const amrex::Real qdot = qf - qr; + wdot[12] -= 2.000000 * qdot; + wdot[24] += qdot; + } + + { + // reaction 399: N2H3 (+M) <=> NH + NH2 (+M) + const amrex::Real k_f = + 14790000000000 * exp((-0.179) * logT - (44659.4726568373) * invT); + amrex::Real Corr = mixture + (2) * sc[1] + (2) * sc[11]; + const amrex::Real redP = + Corr / k_f * 3.344e+36 * exp(-6.531 * logT - 63511.4786078795 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.394 * exp(-T * 8.65179135339972e-06) + + 0.606 * exp(-T * 0.000108861310690181) + exp(-9792.2 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[23]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[12] - g_RT[15] + g_RT[23])) * (refCinv) * + (sc[12] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[15] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 431: NO + O (+M) <=> NO2 (+M) + const amrex::Real k_f = 1300000000 * exp((-0.75) * logT); + amrex::Real Corr = mixture + (9) * sc[5] + (-0.2) * sc[6] + (-0.4) * sc[8] + + (5.2) * sc[13] + (0.8) * sc[18] + (3.4) * sc[21] + + (5) * sc[25]; + const amrex::Real redP = + Corr / k_f * 9440000000000 * exp(-2.87 * logT - 780.48904866312 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.038 * exp(-T * 0.1) + 0.962 * exp(-T * 0.000125596583772921) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] - g_RT[13] + g_RT[18])) * (refC) * (sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[13] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 493: CH3NO2 (+M) <=> CH3 + NO2 (+M) + const amrex::Real k_f = 2.14e+16 * exp(-(29941.3916153808) * invT); + amrex::Real Corr = mixture + sc[1] + (11) * sc[5] + (-0.1) * sc[6] + + (-0.3) * sc[8] + (2.6) * sc[25] + (0.75) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.992e+55 * exp(-12.662 * logT - 35673.0294388966 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.32 * exp(-T * 1000000) + 0.68 * exp(-T * 0.000666666666666667) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[53]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[13] - g_RT[28] + g_RT[53])) * (refCinv) * + (sc[13] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[28] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 30: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 13620 * exp(-(1199.66853127845) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[1] + (11) * sc[5] + + (-0.3) * sc[8] + (2.6) * sc[25] + (0.75) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1173000000000 * exp(-2.79 * logT - 2108.98104638758 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[3] * sc[26]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] - g_RT[25] + g_RT[26])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 438: N2O (+M) <=> N2 + O (+M) + const amrex::Real k_f = 169000000000 * exp(-(29011.9504336395) * invT); + amrex::Real Corr = mixture + (11) * sc[5] + (0.4) * sc[6] + (0.7) * sc[7] + + (2) * sc[18] + (2.5) * sc[21]; + const amrex::Real redP = + Corr / k_f * 1040000000 * exp(-30097.3887817803 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[21]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[3] - g_RT[7] + g_RT[21])) * + (refCinv) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 0: H2 + M <=> 2 H + M + const amrex::Real k_f = + 45770000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); + const amrex::Real Corr = mixture + (-0.17) * sc[0] + (1.5) * sc[1] + + (11) * sc[5] + (-1) * sc[6] + (2.8) * sc[25] + + (0.9) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real qf = Corr * k_f * (sc[1]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[1] - 2.000000 * g_RT[2])) * + (refCinv) * ((sc[2] * sc[2])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += 2.000000 * qdot; + } + + { + // reaction 4: 2 H + O2 <=> H2 + O2 + const amrex::Real k_f = + 88000000000 * exp((-1.835) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2])) * (refC) * (sc[1] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= 2.000000 * qdot; + } + + { + // reaction 6: H + O + O2 <=> OH + O2 + const amrex::Real k_f = + 73500000000 * exp((-1.835) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[3] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC) * (sc[4] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 7: H + OH + O2 <=> H2O + O2 + const amrex::Real k_f = + 25600000000 * exp((-1.835) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5])) * (refC) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 8: 2 O + M <=> O2 + M + const amrex::Real k_f = 6165 * exp((-0.5) * logT); + const amrex::Real Corr = mixture + (-0.17) * sc[0] + (1.5) * sc[1] + + (11) * sc[5] + (-0.17) * sc[8] + (2.8) * sc[25] + + (0.9) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real qf = Corr * k_f * ((sc[3] * sc[3])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[6])) * (refC) * (sc[6]); + const amrex::Real qdot = qf - qr; + wdot[3] -= 2.000000 * qdot; + wdot[6] += qdot; + } + + { + // reaction 12: H + O + M <=> OH + M + const amrex::Real k_f = 4714000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (-0.25) * sc[0] + (1.5) * sc[1] + + (11) * sc[5] + (-1) * sc[6] + (-0.25) * sc[8] + + sc[25] + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC) * (sc[4]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 29: H + O2 + AR <=> HO2 + AR + const amrex::Real k_f = + 6885210 * exp((-1.1925) * logT - (30.869172182125) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[6] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[10])) * (refC) * (sc[8] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 124: CH2O + H => CO + H2 + H + const amrex::Real k_f = + 19.4 * exp((2.192) * logT - (5907.91462154715) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[33]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[26] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 125: HCO + M <=> CO + H + M + const amrex::Real k_f = + 475000 * exp((0.66) * logT - (7482.83182051618) * invT); + const amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + sc[25] + + (0.5) * sc[26] + sc[27] + (2) * sc[39]; + const amrex::Real qf = Corr * k_f * (sc[32]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[26] + g_RT[32])) * + (refCinv) * (sc[2] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 334: NH3 + M <=> H + NH2 + M + const amrex::Real k_f = 28600000000 * exp(-(47035.6617527671) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[11]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[11] - g_RT[12])) * + (refCinv) * (sc[2] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 341: NH2 + M <=> H + NH + M + const amrex::Real k_f = 1200000000 * exp(-(38245.8756078229) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[12]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[12] - g_RT[15])) * + (refCinv) * (sc[2] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 365: NH + M <=> H + N + M + const amrex::Real k_f = 180000000 * exp(-(37620.4779355608) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[15]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[15] - g_RT[16])) * + (refCinv) * (sc[2] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 382: N2 + M <=> 2 N + M + const amrex::Real k_f = + 1890000000000 * exp((-0.85) * logT - (113198.588972772) * invT); + const amrex::Real Corr = mixture + (15.25) * sc[5]; + const amrex::Real qf = Corr * k_f * (sc[7]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[7] - 2.000000 * g_RT[16])) * + (refCinv) * ((sc[16] * sc[16])); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[16] += 2.000000 * qdot; + } + + { + // reaction 400: N2H3 + M <=> H + N2H2 + M + const amrex::Real k_f = + 3.54e+38 * exp((-7.9298) * logT - (34249.5301346682) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[23]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[22] + g_RT[23])) * + (refCinv) * (sc[2] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 411: N2H2 + M <=> H + NNH + M + const amrex::Real k_f = + 1.41e+37 * exp((-7.6036) * logT - (37623.2456272228) * invT); + const amrex::Real Corr = mixture + (6) * sc[5]; + const amrex::Real qf = Corr * k_f * (sc[22]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[20] + g_RT[22])) * + (refCinv) * (sc[2] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 429: N + O + M <=> NO + M + const amrex::Real k_f = + 760 * exp((-0.1) * logT - (-890.693498474354) * invT); + const amrex::Real Corr = mixture + (15.25) * sc[5]; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[16] - g_RT[18])) * (refC) * (sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 456: H2NO + M <=> H + HNO + M + const amrex::Real k_f = + 2.8e+18 * exp((-2.83) * logT - (32666.3098607134) * invT); + const amrex::Real Corr = mixture + (9) * sc[5]; + const amrex::Real qf = Corr * k_f * (sc[19]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[17] + g_RT[19])) * + (refCinv) * (sc[2] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 1: H2 + O <=> H + OH + const amrex::Real k_f = + 124 * exp((1.686) * logT - (4042.33947640931) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])) * (sc[2] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 2: H2 + O <=> H + OH + const amrex::Real k_f = + 43800000000 * exp((-0.34) * logT - (17916.0229526454) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])) * (sc[2] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 3: H2 + OH <=> H + H2O + const amrex::Real k_f = + 220 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[4]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[4] - g_RT[5])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 5: 2 H + O2 <=> 2 OH + const amrex::Real k_f = + 40000000000 * exp((-1.835) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[6]); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[2] - 2.000000 * g_RT[4] + g_RT[6])) * (refC) * + ((sc[4] * sc[4])); + const amrex::Real qdot = qf - qr; + wdot[2] -= 2.000000 * qdot; + wdot[4] += 2.000000 * qdot; + wdot[6] -= qdot; + } + + { + // reaction 9: H + O2 <=> O + OH + const amrex::Real k_f = 104000000 * exp(-(7692.16995349094) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 11: 2 OH <=> H2O + O + const amrex::Real k_f = + 2.88 * exp((1.79) * logT - (-880.629165158259) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[5])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[5] += qdot; + } + + { + // reaction 14: H + H2O2 <=> H2O + OH + const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[5] + g_RT[9])) * (sc[4] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 15: H + H2O2 <=> H2 + HO2 + const amrex::Real k_f = 16500 * exp((1) * logT - (3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[10])) * (sc[1] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 16: H2O2 + O <=> HO2 + OH + const amrex::Real k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[9] - g_RT[10])) * (sc[4] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 17: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 1740000 * exp(-(160.022899725901) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 18: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 75900000 * exp(-(3657.88194373451) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 19: H + HO2 <=> H2 + O2 + const amrex::Real k_f = + 2.8 * exp((2.09) * logT - (-730.167382082648) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[6] + g_RT[10])) * (sc[1] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 20: H + HO2 <=> 2 OH + const amrex::Real k_f = 70790000 * exp(-(148.448916412392) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[10])) * ((sc[4] * sc[4])); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[10] -= qdot; + } + + { + // reaction 21: HO2 + O <=> O2 + OH + const amrex::Real k_f = 32500000; + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[6] + g_RT[10])) * (sc[4] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 22: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = + 193000000000000 * exp((-2.49) * logT - (293.999304829749) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 23: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = + 1210 * exp((1.24) * logT - (-657.996047872935) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 24: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = + 1.93e-08 * exp((4.12) * logT - (-2495.95466239141) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] - g_RT[9] + 2.000000 * g_RT[10])) * (sc[6] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[9] += qdot; + wdot[10] -= 2.000000 * qdot; + } + + { + // reaction 25: 2 HO2 <=> O2 + 2 OH + const amrex::Real k_f = + 641000000000 * exp((-1.54) * logT - (4297.47032597231) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[4] - g_RT[6] + 2.000000 * g_RT[10])) * + (refCinv) * ((sc[4] * sc[4]) * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] += 2.000000 * qdot; + wdot[6] += qdot; + wdot[10] -= 2.000000 * qdot; + } + + { + // reaction 31: CO + OH <=> CO2 + H + const amrex::Real k_f = + 0.750086818110789 * + exp((1.74783886292387) * logT - (-366.128076728112) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[25] + g_RT[26])) * (sc[2] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 32: CO + HO2 <=> CO2 + OH + const amrex::Real k_f = + 0.00835 * exp((2.55) * logT - (8333.26798572616) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[26]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] - g_RT[25] + g_RT[26])) * + (sc[4] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 33: CO + O2 <=> CO2 + O + const amrex::Real k_f = 1119000 * exp(-(24003.4349588851) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[25] + g_RT[26])) * (sc[3] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 35: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 0.00408 * exp((3.16) * logT - (4406.16512578613) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[27] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 36: CH4 + O <=> CH3 + OH + const amrex::Real k_f = 4.9 * exp((2.2) * logT - (3819.91771012363) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[27] - g_RT[28])) * (sc[4] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 37: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = + 5.65476 * exp((1.9369) * logT - (1336.6793328771) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[27] - g_RT[28])) * (sc[5] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 38: CH4 + HO2 <=> CH3 + H2O2 + const amrex::Real k_f = + 1.12e-05 * exp((3.74) * logT - (10572.0789318914) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[27]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28])) * + (sc[9] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 39: CH3O2 + CH4 <=> CH3 + CH3O2H + const amrex::Real k_f = + 4.45e-09 * exp((4.691) * logT - (9997.90871620817) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - g_RT[28] + g_RT[29] - g_RT[30])) * + (sc[28] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 40: CH3 + HO2 <=> CH4 + O2 + const amrex::Real k_f = + 0.00194633 * exp((2.83) * logT - (-1876.9981634516) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] - g_RT[27] + g_RT[28])) * + (sc[6] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 41: CH2 + CH4 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - 2.000000 * g_RT[28] + g_RT[31])) * + ((sc[28] * sc[28])); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += 2.000000 * qdot; + wdot[31] -= qdot; + } + + { + // reaction 43: CH2 + O2 => CO2 + 2 H + const amrex::Real k_f = + 4620 * exp((0.993) * logT - (100.643333160944) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += 2.000000 * qdot; + wdot[6] -= qdot; + wdot[25] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 44: CH2 + O2 <=> CH2O + O + const amrex::Real k_f = + 0.156 * exp((2.42) * logT - (807.15953195077) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[31] - g_RT[33])) * (sc[3] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[31] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 45: CH2 + O => CO + 2 H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[26] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 46: CH2 + H2 <=> CH3 + H + const amrex::Real k_f = + 0.44 * exp((2.39) * logT - (3698.64249366469) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[28] + g_RT[31])) * (sc[2] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[28] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 47: CH2 + OH <=> CH2O + H + const amrex::Real k_f = + 28000000 * exp((0.1228) * logT - (-81.0178831945599) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[31] - g_RT[33])) * (sc[2] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[31] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 48: 2 CH2 => C2H2 + 2 H + const amrex::Real k_f = + 70000000 * exp((0.0022) * logT - (4.02573332643776) * invT); + const amrex::Real qf = k_f * ((sc[31] * sc[31])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += 2.000000 * qdot; + wdot[31] -= 2.000000 * qdot; + wdot[43] += qdot; + } + + { + // reaction 49: 2 CH2 <=> C2H2 + H2 + const amrex::Real k_f = + 18000000 * exp((0.0022) * logT - (4.02573332643776) * invT); + const amrex::Real qf = k_f * ((sc[31] * sc[31])); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + 2.000000 * g_RT[31] - g_RT[43])) * + (sc[1] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[31] -= 2.000000 * qdot; + wdot[43] += qdot; + } + + { + // reaction 50: CH2 + CH3 <=> C2H4 + H + const amrex::Real k_f = + 1200000000 * exp((-0.3432) * logT - (76.9921498681221) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[31]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[28] + g_RT[31] - g_RT[34])) * + (sc[2] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[28] -= qdot; + wdot[31] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 52: CH3 + O2 <=> CH3O + O + const amrex::Real k_f = 7546000 * exp(-(14251.0959755897) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[28] - g_RT[35])) * (sc[3] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 53: CH3 + O2 <=> CH2O + OH + const amrex::Real k_f = + 6.969e-05 * exp((2.858) * logT - (4916.95017024455) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[28] - g_RT[33])) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[28] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 54: CH3O2 <=> CH2O + OH + const amrex::Real k_f = + 4.45e+24 * exp((-6.39) * logT - (16772.2114712713) * invT); + const amrex::Real qf = k_f * (sc[29]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[29] - g_RT[33])) * + (refCinv) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[29] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 55: CH3O2 <=> CH2O2H + const amrex::Real k_f = + 227231 * exp((2.3807) * logT - (20938.6944991346) * invT); + const amrex::Real qf = k_f * (sc[29]); + const amrex::Real qr = k_f * exp(-(g_RT[29] - g_RT[36])) * (sc[36]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 56: CH3 + O <=> CH2O + H + const amrex::Real k_f = + 55400000 * exp((0.05) * logT - (-68.4374665494419) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[28] - g_RT[33])) * (sc[2] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[28] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 57: CH3 + OH <=> CH2 + H2O + const amrex::Real k_f = + 0.04293 * exp((2.568) * logT - (2011.75958655411) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[28] - g_RT[31])) * (sc[5] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[28] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 58: CH3 + OH <=> CH2O + H2 + const amrex::Real k_f = + 16.5 * exp((0.973) * logT - (-1011.46549826749) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[28] - g_RT[33])) * (sc[1] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[28] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 59: CH3 + OH <=> CH2OH + H + const amrex::Real k_f = + 30459 * exp((0.833) * logT - (1796.48349692285) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[44])) * (sc[2] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[28] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 60: CH3 + OH <=> CH3O + H + const amrex::Real k_f = + 1230 * exp((1.011) * logT - (6013.4391563664) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[35])) * (sc[2] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 61: CH3 + HO2 <=> CH3O + OH + const amrex::Real k_f = + 1000000 * exp((0.269) * logT - (-345.961457740745) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] + g_RT[28] - g_RT[35])) * + (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 62: CH3O2 + O <=> CH3O + O2 + const amrex::Real k_f = 36000000; + const amrex::Real qf = k_f * (sc[3] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[29] - g_RT[35])) * (sc[6] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[29] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 63: CH3O2 + H <=> CH3O + OH + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[2] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[29] - g_RT[35])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[29] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 64: CH3O2 + HO2 <=> CH3O2H + O2 + const amrex::Real k_f = 166000 * exp(-(-880.629165158259) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[29]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] + g_RT[29] - g_RT[30])) * + (sc[6] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 65: CH3O2 + OH <=> CH3O + HO2 + const amrex::Real k_f = 5110000000 * exp((-0.81) * logT); + const amrex::Real qf = k_f * (sc[4] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[10] + g_RT[29] - g_RT[35])) * + (sc[10] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[10] += qdot; + wdot[29] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 66: CH3O2 + OH <=> CH3OH + O2 + const amrex::Real k_f = + 222 * exp((1.04) * logT - (1787.92881360417) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[29] - g_RT[37])) * (sc[6] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[29] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 67: CH3 + CH3O2 <=> CH2O + CH3OH + const amrex::Real k_f = + 4.39 * exp((1.55) * logT - (-950.827890038018) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[28] + g_RT[29] - g_RT[33] - g_RT[37])) * + (sc[33] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[28] -= qdot; + wdot[29] -= qdot; + wdot[33] += qdot; + wdot[37] += qdot; + } + + { + // reaction 68: CH3O2 + HO2 => CH2O + H2O + O2 + const amrex::Real k_f = 24700 * exp(-(-790.05016531341) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[29] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 69: CH3O2H + HO2 <=> CH3O2 + H2O2 + const amrex::Real k_f = + 0.041 * exp((2.5) * logT - (5135.82929120297) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[29] + g_RT[30])) * + (sc[9] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 70: CH3 + CH3O2 <=> 2 CH3O + const amrex::Real k_f = + 543957 * exp((0.353) * logT - (-734.696332074891) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[28] + g_RT[29] - 2.000000 * g_RT[35])) * + ((sc[35] * sc[35])); + const amrex::Real qdot = qf - qr; + wdot[28] -= qdot; + wdot[29] -= qdot; + wdot[35] += 2.000000 * qdot; + } + + { + // reaction 71: 2 CH3O2 => CH2O + CH3OH + O2 + const amrex::Real k_f = + 311000000 * exp((-1.61) * logT - (-528.88071576076) * invT); + const amrex::Real qf = k_f * ((sc[29] * sc[29])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[29] -= 2.000000 * qdot; + wdot[33] += qdot; + wdot[37] += qdot; + } + + { + // reaction 72: 2 CH3O2 => 2 CH3O + O2 + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * ((sc[29] * sc[29])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[29] -= 2.000000 * qdot; + wdot[35] += 2.000000 * qdot; + } + + { + // reaction 73: CH3O2H + H <=> CH2O + H2 + OH + const amrex::Real k_f = + 0.0629 * exp((3.01) * logT - (3526.03917729367) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[4] + g_RT[30] - g_RT[33])) * + (refCinv) * (sc[1] * sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[30] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 74: CH3O2H + H <=> CH3O2 + H2 + const amrex::Real k_f = + 5.51e-05 * exp((3.56) * logT - (1315.91158107934) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[29] + g_RT[30])) * (sc[1] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 75: CH3O2H + H <=> CH3O + H2O + const amrex::Real k_f = + 8.413e-06 * exp((3.83) * logT - (1056.75499818991) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[30] - g_RT[35])) * (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 77: CH2O2H <=> CH2O + OH + const amrex::Real k_f = + 2400000000000 * exp((-0.925) * logT - (788.540515315996) * invT); + const amrex::Real qf = k_f * (sc[36]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] - g_RT[33] + g_RT[36])) * + (refCinv) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[33] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 78: CH3O + OH <=> CH2O + H2O + const amrex::Real k_f = + 0.00036192 * exp((2.4976) * logT - (950.802729204727) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[35]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[35])) * (sc[5] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 79: CH3O2H + O <=> CH2O2H + OH + const amrex::Real k_f = 16000000 * exp(-(2390.27916257242) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[30] - g_RT[36])) * (sc[4] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[30] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 80: CH3O2H + O <=> CH3O2 + OH + const amrex::Real k_f = 8700000 * exp(-(2390.27916257242) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30])) * (sc[4] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 81: CH3O2H + OH <=> CH3O2 + H2O + const amrex::Real k_f = 1100000 * exp(-(-219.905682956663) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[29] + g_RT[30])) * (sc[5] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 82: CH3O2H + OH <=> CH2O2H + H2O + const amrex::Real k_f = 720000 * exp(-(-129.829899777618) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[36])) * (sc[5] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[30] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 85: CH3OH + H <=> CH2OH + H2 + const amrex::Real k_f = + 0.00135 * exp((3.2) * logT - (1755.21973032686) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[37] - g_RT[44])) * (sc[1] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 86: CH3OH + H <=> CH3O + H2 + const amrex::Real k_f = + 0.041 * exp((2.658) * logT - (4640.16087538532) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[35] + g_RT[37])) * (sc[1] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 87: CH3OH + O <=> CH3O + OH + const amrex::Real k_f = 1700000 * exp(-(1149.85008136378) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[35] + g_RT[37])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 88: CH3OH + O <=> CH2OH + OH + const amrex::Real k_f = + 0.388 * exp((2.5) * logT - (1549.90733067854) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[37] - g_RT[44])) * (sc[4] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 89: CH3OH + OH <=> CH3O + H2O + const amrex::Real k_f = + 0.00015 * exp((3.03) * logT - (-383.954316009001) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[37])) * (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 90: CH3OH + OH <=> CH2OH + H2O + const amrex::Real k_f = + 0.0308 * exp((2.65) * logT - (-405.944884304667) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[37] - g_RT[44])) * (sc[5] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 91: CH3O + HO2 <=> CH3OH + O2 + const amrex::Real k_f = 140000; + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] + g_RT[35] - g_RT[37])) * + (sc[6] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 92: CH3OH + O2 <=> CH2OH + HO2 + const amrex::Real k_f = + 0.358 * exp((2.27) * logT - (21519.8091048059) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[37] - g_RT[44])) * + (sc[10] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 93: CH3OH + HO2 <=> CH3O + H2O2 + const amrex::Real k_f = 1220000 * exp(-(10099.9107343668) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[37]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[35] + g_RT[37])) * + (sc[9] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 94: CH3OH + HO2 <=> CH2OH + H2O2 + const amrex::Real k_f = 26100000 * exp(-(9451.5160604774) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[37]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[37] - g_RT[44])) * + (sc[9] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 95: CH3 + CH3OH <=> CH3O + CH4 + const amrex::Real k_f = + 0.00322 * exp((2.425) * logT - (4317.34738427159) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[37]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[35] + g_RT[37])) * + (sc[27] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 96: CH3OH + HCO <=> CH2O + CH2OH + const amrex::Real k_f = + 0.00963 * exp((2.9) * logT - (6597.17048869988) * invT); + const amrex::Real qf = k_f * (sc[32] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[32] - g_RT[33] + g_RT[37] - g_RT[44])) * + (sc[33] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[32] -= qdot; + wdot[33] += qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 97: CH3O + CH3OH <=> CH2OH + CH3OH + const amrex::Real k_f = 300000 * exp(-(2050.10469648843) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[35] + g_RT[37] - g_RT[37] - g_RT[44])) * + (sc[37] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[35] -= qdot; + wdot[37] -= qdot; + wdot[37] += qdot; + wdot[44] += qdot; + } + + { + // reaction 98: CH3O2 + CH3OH <=> CH3O + CH3O2H + const amrex::Real k_f = + 7.94e-10 * exp((4.71) * logT - (6843.74665494419) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] - g_RT[35] + g_RT[37])) * + (sc[30] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 99: CH2OH + O2 <=> CH2O + HO2 + const amrex::Real k_f = 72000000 * exp(-(1880.01746344643) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[44]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44])) * + (sc[10] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 100: CH2OH + O2 <=> CH2O + HO2 + const amrex::Real k_f = 29000000000 * exp((-1.5) * logT); + const amrex::Real qf = k_f * (sc[6] * sc[44]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44])) * + (sc[10] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 101: CH2OH + H <=> CH2O + H2 + const amrex::Real k_f = 4 * exp((1.86) * logT - (73.9728498732938) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[44]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[44])) * (sc[1] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 102: CH2OH + HO2 <=> CH2O + H2O2 + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[10] * sc[44]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[44])) * + (sc[9] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 103: CH2OH + CH3O2 <=> CH2O + CH3O2H + const amrex::Real k_f = + 6.18752e-07 * exp((2.69) * logT - (-1725.02673037858) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[44]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] - g_RT[33] + g_RT[44])) * + (sc[30] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 104: CH2OH + CH3O <=> CH2O + CH3OH + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[35] * sc[44]); + const amrex::Real qr = k_f * + exp(-(-g_RT[33] + g_RT[35] - g_RT[37] + g_RT[44])) * + (sc[33] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[33] += qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 105: CH2OH + OH <=> CH2O + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[4] * sc[44]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[44])) * (sc[5] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 106: CH2OH + O <=> CH2O + OH + const amrex::Real k_f = 42000000; + const amrex::Real qf = k_f * (sc[3] * sc[44]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[44])) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 107: 2 CH2OH <=> CH2O + CH3OH + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * ((sc[44] * sc[44])); + const amrex::Real qr = k_f * + exp(-(-g_RT[33] - g_RT[37] + 2.000000 * g_RT[44])) * + (sc[33] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[33] += qdot; + wdot[37] += qdot; + wdot[44] -= 2.000000 * qdot; + } + + { + // reaction 108: CH3O + O2 <=> CH2O + HO2 + const amrex::Real k_f = + 61770 * exp((0.009) * logT - (1302.82794776842) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[35])) * + (sc[10] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 109: CH3O + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[35])) * (sc[1] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 110: CH3O + HO2 <=> CH2O + H2O2 + const amrex::Real k_f = 301000; + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[35])) * + (sc[9] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 111: CH3 + CH3O <=> CH2O + CH4 + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[28] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[33] + g_RT[35])) * + (sc[27] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 112: 2 CH3O <=> CH2O + CH3OH + const amrex::Real k_f = + 0.144 * exp((2.45) * logT - (-1137.26966471867) * invT); + const amrex::Real qf = k_f * ((sc[35] * sc[35])); + const amrex::Real qr = k_f * + exp(-(-g_RT[33] + 2.000000 * g_RT[35] - g_RT[37])) * + (sc[33] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[33] += qdot; + wdot[35] -= 2.000000 * qdot; + wdot[37] += qdot; + } + + { + // reaction 115: CH2O + O2 <=> HCO + HO2 + const amrex::Real k_f = 8070000000 * exp(-(26881.8342872881) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[32] + g_RT[33])) * + (sc[10] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 116: CH2O + O <=> HCO + OH + const amrex::Real k_f = + 6260 * exp((1.15) * logT - (1137.26966471867) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[32] + g_RT[33])) * (sc[4] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 117: CH2O + H <=> H2 + HCO + const amrex::Real k_f = + 0.106912 * exp((2.7309) * logT - (949.640298706719) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[33]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[32] + g_RT[33])) * (sc[1] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 118: CH2O + OH <=> H2O + HCO + const amrex::Real k_f = + 2185 * exp((1.1782) * logT - (-289.862863836835) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 119: CH2O + HO2 <=> H2O2 + HCO + const amrex::Real k_f = + 7.1e-09 * exp((4.517) * logT - (3311.16566099506) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[33]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[32] + g_RT[33])) * + (sc[9] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 120: CH2O + CH3 <=> CH4 + HCO + const amrex::Real k_f = + 2.93e-08 * exp((4.3) * logT - (1424.60638089316) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[33]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[32] + g_RT[33])) * + (sc[27] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 121: CH2O + CH3O <=> CH3OH + HCO + const amrex::Real k_f = 662000 * exp(-(1154.37903135603) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[32] + g_RT[33] + g_RT[35] - g_RT[37])) * + (sc[32] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[32] += qdot; + wdot[33] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 122: CH2O + CH3O2 <=> CH3O2H + HCO + const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] - g_RT[32] + g_RT[33])) * + (sc[30] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 123: CH2O + OH => CO + H + H2O + const amrex::Real k_f = + 256500 * exp((0.693) * logT - (4714.48597692468) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[33]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[26] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 126: HCO + O2 <=> CO + HO2 + const amrex::Real k_f = + 12000 * exp((0.807) * logT - (-365.838516040031) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[32]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[26] + g_RT[32])) * + (sc[10] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 127: HCO + O <=> CO + OH + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[32])) * (sc[4] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 128: H + HCO <=> CO + H2 + const amrex::Real k_f = + 9360000 * exp((0.325) * logT - (-64.4117332230041) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[26] + g_RT[32])) * (sc[1] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 129: HCO + OH <=> CO + H2O + const amrex::Real k_f = 30110000; + const amrex::Real qf = k_f * (sc[4] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[26] + g_RT[32])) * (sc[5] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 130: CH3 + HCO <=> CH4 + CO + const amrex::Real k_f = 26500000; + const amrex::Real qf = k_f * (sc[28] * sc[32]); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] - g_RT[27] + g_RT[28] + g_RT[32])) * + (sc[26] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[32] -= qdot; + } + + { + // reaction 131: 2 HCO <=> CH2O + CO + const amrex::Real k_f = 27000000; + const amrex::Real qf = k_f * ((sc[32] * sc[32])); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] + 2.000000 * g_RT[32] - g_RT[33])) * + (sc[26] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[32] -= 2.000000 * qdot; + wdot[33] += qdot; + } + + { + // reaction 132: HCO + O <=> CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[25] + g_RT[32])) * (sc[2] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[25] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 133: HCO + HO2 => CO2 + H + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[10] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[25] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 134: 2 HCO => 2 CO + H2 + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * ((sc[32] * sc[32])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[26] += 2.000000 * qdot; + wdot[32] -= 2.000000 * qdot; + } + + { + // reaction 139: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 310000000 * exp((-0.362) * logT - (6729.26486347361) * invT); + const amrex::Real qf = k_f * ((sc[28] * sc[28])); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + 2.000000 * g_RT[28] - g_RT[38])) * + (sc[2] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[28] -= 2.000000 * qdot; + wdot[38] += qdot; + } + + { + // reaction 140: C2H6 + O2 <=> C2H5 + HO2 + const amrex::Real k_f = 60300000 * exp(-(26101.8484552908) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[38] + g_RT[39])) * + (sc[10] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 141: C2H6 + O <=> C2H5 + OH + const amrex::Real k_f = + 3.55 * exp((2.4) * logT - (2933.75316164152) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[38] + g_RT[39])) * (sc[4] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 142: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = + 0.00735 * exp((3.1) * logT - (2687.1769953972) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 143: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = 326000000 * exp(-(6894.06832152466) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 144: C2H6 + OH <=> C2H5 + H2O + const amrex::Real k_f = + 1.6139 * exp((2.224) * logT - (372.999289194432) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[38] + g_RT[39])) * (sc[5] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 145: C2H6 + HO2 <=> C2H5 + H2O2 + const amrex::Real k_f = + 2.216e-05 * exp((3.59) * logT - (7850.17998655363) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[39])) * + (sc[9] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 146: C2H6 + CH3 <=> C2H5 + CH4 + const amrex::Real k_f = + 3.45e-05 * exp((3.44) * logT - (5228.92437437684) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[38] + g_RT[39])) * + (sc[27] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 147: C2H6 + CH3O <=> C2H5 + CH3OH + const amrex::Real k_f = 241000 * exp(-(3567.80616055546) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[35] - g_RT[37] - g_RT[38] + g_RT[39])) * + (sc[37] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[35] -= qdot; + wdot[37] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 148: C2H6 + CH3O2 <=> C2H5 + CH3O2H + const amrex::Real k_f = + 4.04e-05 * exp((3.55) * logT - (8504.36165209976) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] - g_RT[38] + g_RT[39])) * + (sc[30] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 149: C2H5O2 + C2H6 <=> C2H5 + C2H5O2H + const amrex::Real k_f = + 5.88e-05 * exp((3.49) * logT - (8605.00498526071) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[38] + g_RT[39] + g_RT[45] - g_RT[46])) * + (sc[38] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 151: C2H5 + H <=> C2H4 + H2 + const amrex::Real k_f = 181000; + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[34] + g_RT[38])) * (sc[1] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[34] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 152: 2 C2H4 <=> C2H3 + C2H5 + const amrex::Real k_f = 482000000 * exp(-(35995.0881050116) * invT); + const amrex::Real qf = k_f * ((sc[34] * sc[34])); + const amrex::Real qr = k_f * + exp(-(2.000000 * g_RT[34] - g_RT[38] - g_RT[40])) * + (sc[38] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[34] -= 2.000000 * qdot; + wdot[38] += qdot; + wdot[40] += qdot; + } + + { + // reaction 153: C2H5 + CH3 <=> C2H4 + CH4 + const amrex::Real k_f = + 0.0118 * exp((2.45) * logT - (-1469.89588081559) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[34] + g_RT[38])) * + (sc[27] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[34] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 154: C2H5 + O <=> C2H5O + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.26736632706) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] + g_RT[38] - g_RT[47])) * (refC) * (sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[38] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 155: C2H5 + O <=> C2H4 + OH + const amrex::Real k_f = + 3170000 * exp((0.03) * logT - (-198.26736632706) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[34] + g_RT[38])) * (sc[4] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[34] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 156: C2H5 + OH <=> C2H4 + H2O + const amrex::Real k_f = + 7.94060000000001e+16 * exp((-2.9892) * logT - (1943.72469333731) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[34] + g_RT[38])) * (sc[5] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[34] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 157: C2H5 + OH <=> CH2OH + CH3 + const amrex::Real k_f = + 6.5278e+15 * exp((-2.3515) * logT - (3030.72301314209) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[28] + g_RT[38] - g_RT[44])) * + (sc[28] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[28] += qdot; + wdot[38] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 158: C2H5 + HO2 <=> C2H5O + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[10] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] + g_RT[38] - g_RT[47])) * + (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[38] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 159: C2H5 + HO2 <=> C2H4 + H2O2 + const amrex::Real k_f = 6200000; + const amrex::Real qf = k_f * (sc[10] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[34] + g_RT[38])) * + (sc[9] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[34] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 160: C2H5 + CH3O2 <=> C2H5O + CH3O + const amrex::Real k_f = 8000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[35] + g_RT[38] - g_RT[47])) * + (sc[35] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 161: C2H5 + O2 <=> C2H5O2 + const amrex::Real k_f = + 3.97999999999999e+36 * exp((-9.86) * logT - (4088.13219299754) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] + g_RT[38] - g_RT[45])) * (refC) * (sc[45]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[38] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 162: C2H4 + HO2 <=> C2H5 + O2 + const amrex::Real k_f = + 370.875393823943 * + exp((0.80733711223654) * logT - (6096.81485132986) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[34]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] + g_RT[34] - g_RT[38])) * + (sc[6] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[34] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 163: C2H4 + HO2 <=> C2H5O2 + const amrex::Real k_f = + 6.37279766479263e+41 * + exp((-12.1533508749782) * logT - (10511.7425110769) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[10] + g_RT[34] - g_RT[45])) * (refC) * (sc[45]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[34] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 164: C2H5O2 + H <=> C2H5O + OH + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[47])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 165: C2H5O2 + O <=> C2H5O + O2 + const amrex::Real k_f = + 28500 * exp((1) * logT - (-364.328866042617) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[45] - g_RT[47])) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 166: C2H5O2 + HO2 <=> C2H5O2H + O2 + const amrex::Real k_f = 362000 * exp(-(-637.57551557458) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] + g_RT[45] - g_RT[46])) * + (sc[6] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 167: C2H5O2 + CO <=> C2H5O + CO2 + const amrex::Real k_f = + 0.16 * exp((2.18) * logT - (9027.70698453667) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[25] + g_RT[26] + g_RT[45] - g_RT[47])) * + (sc[25] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[45] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 168: C2H5O2 + CH3 <=> C2H5O + CH3O + const amrex::Real k_f = 5100000 * exp(-(-710.038715450459) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[28] - g_RT[35] + g_RT[45] - g_RT[47])) * + (sc[35] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[28] -= qdot; + wdot[35] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 169: C2H5O2 + CH4 <=> C2H5O2H + CH3 + const amrex::Real k_f = + 1.24e-05 * exp((3.69) * logT - (10718.5149816405) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - g_RT[28] + g_RT[45] - g_RT[46])) * + (sc[28] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 170: C2H5O2 + CH2O <=> C2H5O2H + HCO + const amrex::Real k_f = + 1584.8 * exp((1.111) * logT - (6289.95671422609) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[32] + g_RT[33] + g_RT[45] - g_RT[46])) * + (sc[32] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[32] += qdot; + wdot[33] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 171: C2H5O2 + CH2O <=> C2H5O2H + CO + H + const amrex::Real k_f = + 245400000 * exp((0.027) * logT - (15163.5787556934) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[45]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] - g_RT[26] + g_RT[33] + g_RT[45] - g_RT[46])) * + (refCinv) * (sc[2] * sc[26] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[26] += qdot; + wdot[33] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 172: C2H5 + C2H5O2 <=> 2 C2H5O + const amrex::Real k_f = 5100000 * exp(-(-710.038715450459) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[38] + g_RT[45] - 2.000000 * g_RT[47])) * + ((sc[47] * sc[47])); + const amrex::Real qdot = qf - qr; + wdot[38] -= qdot; + wdot[45] -= qdot; + wdot[47] += 2.000000 * qdot; + } + + { + // reaction 173: 2 C2H5O2 <=> 2 C2H5O + O2 + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * ((sc[45] * sc[45])); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[45] - 2.000000 * g_RT[47])) * + (refCinv) * (sc[6] * (sc[47] * sc[47])); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[45] -= 2.000000 * qdot; + wdot[47] += 2.000000 * qdot; + } + + { + // reaction 174: C2H5O2H + H <=> C2H5O2 + H2 + const amrex::Real k_f = 43000 * exp(-(935.982998396779) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[46]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[45] + g_RT[46])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[45] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 175: C2H5O2H + H <=> C2H5O + H2O + const amrex::Real k_f = 12000 * exp(-(935.982998396779) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[46] - g_RT[47])) * (sc[5] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[46] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 176: C2H5O2H + O <=> C2H5O2 + OH + const amrex::Real k_f = 8700000 * exp(-(2390.27916257242) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[45] + g_RT[46])) * (sc[4] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[45] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 177: C2H5O2H + OH <=> C2H5O2 + H2O + const amrex::Real k_f = 1100000 * exp(-(-219.905682956663) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[45] + g_RT[46])) * (sc[5] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[45] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 178: C2H5O2H + HO2 <=> C2H5O2 + H2O2 + const amrex::Real k_f = + 0.041 * exp((2.5) * logT - (5135.82929120297) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[45] + g_RT[46])) * + (sc[9] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[45] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 179: C2H5O2H <=> C2H5O + OH + const amrex::Real k_f = + 9.26e+52 * exp((-11.91) * logT - (26860.6991873243) * invT); + const amrex::Real qf = k_f * (sc[46]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[46] - g_RT[47])) * + (refCinv) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[46] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 180: C2H3 + H <=> C2H4 + const amrex::Real k_f = + 8.81999999999999e+23 * exp((-5.236) * logT - (2556.4211769545) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[34] + g_RT[40])) * (refC) * (sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[34] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 181: C2H4 + O2 <=> C2H3 + HO2 + const amrex::Real k_f = 71700000 * exp(-(30198.0321149412) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[34] - g_RT[40])) * + (sc[10] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 182: C2H4 + H <=> C2H3 + H2 + const amrex::Real k_f = + 6.189 * exp((2.31) * logT - (6456.21950060797) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[34] - g_RT[40])) * (sc[1] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 183: C2H4 + OH <=> C2H3 + H2O + const amrex::Real k_f = + 1.3488e-07 * exp((4.1965) * logT - (-435.59944242054) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[40])) * (sc[5] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 184: C2H4 + HO2 <=> C2H3 + H2O2 + const amrex::Real k_f = + 0.001914 * exp((3.059) * logT - (10466.202145406) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[34]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[34] - g_RT[40])) * + (sc[9] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 185: C2H4 + CH3O <=> C2H3 + CH3OH + const amrex::Real k_f = 120000 * exp(-(3396.71249418186) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] + g_RT[35] - g_RT[37] - g_RT[40])) * + (sc[37] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + wdot[40] += qdot; + } + + { + // reaction 186: C2H4 + CH3O2 <=> C2H3 + CH3O2H + const amrex::Real k_f = + 0.003828 * exp((3.059) * logT - (10466.202145406) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] + g_RT[34] - g_RT[40])) * + (sc[30] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 187: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H + const amrex::Real k_f = + 0.003828 * exp((3.059) * logT - (10466.202145406) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] - g_RT[40] + g_RT[45] - g_RT[46])) * + (sc[40] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[40] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 188: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = + 0.000975564 * exp((2.947) * logT - (7622.72605360989) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[34]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40])) * + (sc[27] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 189: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = + 8.1297e-11 * exp((4.417) * logT - (4446.32181571734) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[34]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40])) * + (sc[27] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 190: C2H4 + C2H5 <=> C2H3 + C2H6 + const amrex::Real k_f = + 0.000487782 * exp((2.947) * logT - (7622.72605360989) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40])) * + (sc[39] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[40] += qdot; + } + + { + // reaction 191: C2H4 + C2H5 <=> C2H3 + C2H6 + const amrex::Real k_f = + 4.06485e-11 * exp((4.417) * logT - (4446.32181571734) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40])) * + (sc[39] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[40] += qdot; + } + + { + // reaction 192: C2H4 + O <=> CH3 + HCO + const amrex::Real k_f = + 570800000000 * exp((-1.713) * logT - (1453.16895884424) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[28] - g_RT[32] + g_RT[34])) * + (sc[28] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[28] += qdot; + wdot[32] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 193: C2H4 + O <=> CH2CHO + H + const amrex::Real k_f = + 30050 * exp((0.795) * logT - (982.545636483689) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[34] - g_RT[41])) * (sc[2] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[34] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 194: C2H4 + O <=> CH2 + CH2O + const amrex::Real k_f = + 116.7 * exp((1.567) * logT - (1615.32549723315) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[31] - g_RT[33] + g_RT[34])) * + (sc[31] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[31] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 195: C2H4 + O <=> CH2CO + H2 + const amrex::Real k_f = + 21180000000 * exp((-1.617) * logT - (1439.01347403515) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[3] + g_RT[34] - g_RT[42])) * (sc[1] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[34] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 196: C2H4 + OH <=> CH2O + CH3 + const amrex::Real k_f = + 0.178 * exp((1.68) * logT - (1036.87793989062) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[28] - g_RT[33] + g_RT[34])) * + (sc[28] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[28] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 197: C2H4 + OH <=> CH3CHO + H + const amrex::Real k_f = + 2.38e-08 * exp((3.91) * logT - (866.89135018179) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[34] - g_RT[48])) * (sc[2] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[34] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 199: C2H3 + O2 <=> CH2CHO + O + const amrex::Real k_f = + 16600 * exp((0.58) * logT - (19.3235199669012) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[40] - g_RT[41])) * (sc[3] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 200: C2H3 + O2 <=> C2H2 + HO2 + const amrex::Real k_f = + 4.6e-05 * exp((2.76) * logT - (-247.985172908566) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[40] - g_RT[43])) * + (sc[10] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[40] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 201: C2H3 + O2 <=> CH2CO + OH + const amrex::Real k_f = + 5.26e-07 * exp((3.01) * logT - (894.216015134987) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[40] - g_RT[42])) * (sc[4] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[40] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 202: C2H3 + O2 <=> CH2O + HCO + const amrex::Real k_f = + 6760000000 * exp((-1.31) * logT - (324.927001110108) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[32] - g_RT[33] + g_RT[40])) * + (sc[32] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[32] += qdot; + wdot[33] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 203: C2H3 + O2 => CH2O + CO + H + const amrex::Real k_f = + 15800000000 * exp((-1.31) * logT - (324.927001110108) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[33] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 204: C2H3 + O2 <=> CH3O + CO + const amrex::Real k_f = + 5.76999999999999e+15 * exp((-3.54) * logT - (2401.34992922012) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[26] - g_RT[35] + g_RT[40])) * + (sc[26] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[35] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 205: C2H3 + O2 <=> CH3 + CO2 + const amrex::Real k_f = + 53200000.0000001 * exp((-1.14) * logT - (224.786884614968) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[25] - g_RT[28] + g_RT[40])) * + (sc[25] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[25] += qdot; + wdot[28] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 206: C2H3 + H <=> C2H2 + H2 + const amrex::Real k_f = 170000000; + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[43])) * (sc[1] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[40] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 207: C2H3 + CH3 <=> C2H2 + CH4 + const amrex::Real k_f = 20500000; + const amrex::Real qf = k_f * (sc[28] * sc[40]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] + g_RT[40] - g_RT[43])) * + (sc[27] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[40] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 208: 2 C2H3 <=> C2H2 + C2H4 + const amrex::Real k_f = 14500000; + const amrex::Real qf = k_f * ((sc[40] * sc[40])); + const amrex::Real qr = k_f * + exp(-(-g_RT[34] + 2.000000 * g_RT[40] - g_RT[43])) * + (sc[34] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[34] += qdot; + wdot[40] -= 2.000000 * qdot; + wdot[43] += qdot; + } + + { + // reaction 209: C2H3 + HO2 => CH2CHO + OH + const amrex::Real k_f = 30110000; + const amrex::Real qf = k_f * (sc[10] * sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 210: C2H3 + O <=> CH2CHO + const amrex::Real k_f = + 10300000 * exp((0.2) * logT - (-214.873516298615) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 211: C2H3 + O <=> C2H2 + OH + const amrex::Real k_f = + 1030000 * exp((0.2) * logT - (-214.873516298615) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[40] - g_RT[43])) * (sc[4] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[40] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 212: C2H3 + HCO <=> C2H4 + CO + const amrex::Real k_f = 90330000; + const amrex::Real qf = k_f * (sc[32] * sc[40]); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] + g_RT[32] - g_RT[34] + g_RT[40])) * + (sc[26] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[32] -= qdot; + wdot[34] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 213: C2H2 + O2 <=> 2 HCO + const amrex::Real k_f = 6100000 * exp(-(26796.2874541013) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43])) * + ((sc[32] * sc[32])); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[32] += 2.000000 * qdot; + wdot[43] -= qdot; + } + + { + // reaction 214: C2H2 + O2 <=> 2 HCO + const amrex::Real k_f = 17 * exp((1.67) * logT - (35708.2546055029) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43])) * + ((sc[32] * sc[32])); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[32] += 2.000000 * qdot; + wdot[43] -= qdot; + } + + { + // reaction 215: C2H2 + CH3O2 <=> CH2CHO + CH2O + const amrex::Real k_f = + 4.458e-09 * exp((4.301) * logT - (4550.5983732054) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[33] - g_RT[41] + g_RT[43])) * + (sc[33] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[33] += qdot; + wdot[41] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 216: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 7.528 * exp((1.55) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[43]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[42] + g_RT[43])) * (sc[2] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[42] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 217: C2H2 + OH <=> CH3 + CO + const amrex::Real k_f = + 1277 * exp((0.73) * logT - (1297.79578111037) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[26] - g_RT[28] + g_RT[43])) * + (sc[26] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[26] += qdot; + wdot[28] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 218: C2H2 + O <=> CH2 + CO + const amrex::Real k_f = + 105 * exp((1.35) * logT - (850.436165209976) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[26] - g_RT[31] + g_RT[43])) * + (sc[26] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[26] += qdot; + wdot[31] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 219: C2H2 + O <=> H + HCCO + const amrex::Real k_f = + 443000 * exp((0.5) * logT - (1423.34833922865) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[43]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[43] - g_RT[49])) * (sc[2] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[43] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 220: C2H2 + HO2 <=> CH2CHO + O + const amrex::Real k_f = + 2.48e-10 * exp((4.19) * logT - (4127.88630959612) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[43]); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + g_RT[10] - g_RT[41] + g_RT[43])) * + (sc[3] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[10] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 221: C2H2 + HO2 <=> CH2CO + OH + const amrex::Real k_f = + 3.28e-21 * exp((6.7) * logT - (5077.45615796962) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[43]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] - g_RT[42] + g_RT[43])) * + (sc[4] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[42] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 222: C2H2 + HO2 <=> CH2O + HCO + const amrex::Real k_f = + 80.7000000000001 * exp((0.6) * logT - (5459.90082398121) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[32] - g_RT[33] + g_RT[43])) * + (sc[32] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[32] += qdot; + wdot[33] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 223: C2H2 + HO2 => CH2O + CO + H + const amrex::Real k_f = 188 * exp((0.6) * logT - (5459.90082398121) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[10] -= qdot; + wdot[26] += qdot; + wdot[33] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 224: C2H2 + HO2 <=> CH3O + CO + const amrex::Real k_f = + 0.538 * exp((0.86) * logT - (5384.4183241105) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[26] - g_RT[35] + g_RT[43])) * + (sc[26] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[26] += qdot; + wdot[35] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 225: C2H2 + HO2 <=> CH3 + CO2 + const amrex::Real k_f = + 1.38 * exp((0.68) * logT - (5439.77215734902) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[25] - g_RT[28] + g_RT[43])) * + (sc[25] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[25] += qdot; + wdot[28] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 227: CH3CHO <=> CH4 + CO + const amrex::Real k_f = + 1.867e+45 * exp((-9.43) * logT - (44995.118172929) * invT); + const amrex::Real qf = k_f * (sc[48]); + const amrex::Real qr = k_f * exp(-(-g_RT[26] - g_RT[27] + g_RT[48])) * + (refCinv) * (sc[26] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[27] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 228: CH3CHO <=> CH2CO + H2 + const amrex::Real k_f = + 8.54399999999994e+44 * exp((-9.77) * logT - (45744.911004978) * invT); + const amrex::Real qf = k_f * (sc[48]); + const amrex::Real qr = k_f * exp(-(-g_RT[1] - g_RT[42] + g_RT[48])) * + (refCinv) * (sc[1] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[42] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 229: CH3CHO + H <=> CH2CHO + H2 + const amrex::Real k_f = + 0.105 * exp((2.5) * logT - (4046.36520973575) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[48]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[41] + g_RT[48])) * (sc[1] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[41] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 230: CH3CHO + OH <=> CH2CHO + H2O + const amrex::Real k_f = 85000000 * exp(-(2673.59014542048) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[48]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[41] + g_RT[48])) * (sc[5] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[41] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 231: CH3CHO + HO2 <=> CH2CHO + H2O2 + const amrex::Real k_f = 11000000 * exp(-(11698.7810466281) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[41] + g_RT[48])) * + (sc[9] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[41] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 232: CH3 + CH3CHO <=> CH2CHO + CH4 + const amrex::Real k_f = + 1.437e-06 * exp((3.7) * logT - (4456.9900090324) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[41] + g_RT[48])) * + (sc[27] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[41] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 233: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + const amrex::Real k_f = + 8.23e-09 * exp((4.2759) * logT - (8462.59466883797) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[48]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48])) * + (sc[30] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[41] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 234: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + const amrex::Real k_f = + 7.08e-15 * exp((5.6571) * logT - (5887.13177324942) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[48]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48])) * + (sc[30] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[41] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 235: CH2CHO + HO2 => CH2O + CO + H2O + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[10] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[10] -= qdot; + wdot[26] += qdot; + wdot[33] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 236: CH2CHO + HO2 => CH2O + HCO + OH + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[10] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[32] += qdot; + wdot[33] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 237: CH2CHO <=> CH2CO + H + const amrex::Real k_f = + 1.32e+34 * exp((-6.57) * logT - (24886.0769907066) * invT); + const amrex::Real qf = k_f * (sc[41]); + const amrex::Real qr = k_f * exp(-(-g_RT[2] + g_RT[41] - g_RT[42])) * + (refCinv) * (sc[2] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 238: CH2CHO <=> CH3 + CO + const amrex::Real k_f = + 6.51000000000001e+34 * exp((-6.87) * logT - (23747.2976759905) * invT); + const amrex::Real qf = k_f * (sc[41]); + const amrex::Real qr = k_f * exp(-(-g_RT[26] - g_RT[28] + g_RT[41])) * + (refCinv) * (sc[26] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[28] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 239: CH2CHO + H <=> CH3 + HCO + const amrex::Real k_f = + 1.9282e+16 * exp((-2.3) * logT - (3871.09484503597) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[28] - g_RT[32] + g_RT[41])) * + (sc[28] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[28] += qdot; + wdot[32] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 240: CH2CHO + OH <=> CH2CO + H2O + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[42])) * (sc[5] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 241: CH2CHO + OH <=> CH2OH + HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[32] + g_RT[41] - g_RT[44])) * + (sc[32] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[32] += qdot; + wdot[41] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 242: CH2CHO + O <=> CH2O + HCO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[32] - g_RT[33] + g_RT[41])) * + (sc[32] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[32] += qdot; + wdot[33] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 243: CH2CHO + O2 <=> CH2CO + HO2 + const amrex::Real k_f = + 0.251 * exp((2.33) * logT - (11976.5566461523) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[41] - g_RT[42])) * + (sc[10] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 244: CH2CHO + O2 => CH2O + CO + OH + const amrex::Real k_f = + 16500000000000.1 * exp((-2.22) * logT - (5203.2603244208) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[33] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 246: CH2CO + H <=> H2 + HCCO + const amrex::Real k_f = + 1401000000 * exp((-0.171) * logT - (4419.85261909601) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[42] - g_RT[49])) * (sc[1] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[42] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 247: CH2CO + OH => H2O + HCCO + const amrex::Real k_f = + 0.0393 * exp((2.45) * logT - (2276.55219610055) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[42] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 248: CH2CO + OH => H2O + HCCO + const amrex::Real k_f = + 0.00026 * exp((2.7) * logT - (643.614115564236) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[42] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 249: CH2CO + OH <=> CH2OH + CO + const amrex::Real k_f = + 35 * exp((1.41) * logT - (-628.517615590095) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44])) * + (sc[26] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[26] += qdot; + wdot[42] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 250: CH2CO + OH <=> CH2OH + CO + const amrex::Real k_f = + 4.09 * exp((1.76) * logT - (1050.71639820025) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44])) * + (sc[26] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[26] += qdot; + wdot[42] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 251: CH2CO + OH => CH3 + CO2 + const amrex::Real k_f = + 306 * exp((0.91) * logT - (188.605606343609) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[25] += qdot; + wdot[28] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 252: CH2CO + H <=> CH3 + CO + const amrex::Real k_f = + 780 * exp((1.45) * logT - (1398.94233093712) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[26] - g_RT[28] + g_RT[42])) * + (sc[26] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[26] += qdot; + wdot[28] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 253: CH2CO + O2 => CH2O + CO2 + const amrex::Real k_f = 100000000 * exp(-(18619.0166347746) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[25] += qdot; + wdot[33] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 254: CH2CO + O2 => CO + HCO + OH + const amrex::Real k_f = 300000000 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[32] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 255: CH2CO + O2 => HCCO + HO2 + const amrex::Real k_f = 13.6 * exp((2) * logT - (27438.5932063345) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[42] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 256: CH2CO + O <=> CH2 + CO2 + const amrex::Real k_f = 1800000 * exp(-(679.342498836372) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[25] - g_RT[31] + g_RT[42])) * + (sc[25] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[25] += qdot; + wdot[31] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 257: CH2CO + CH3 <=> C2H5 + CO + const amrex::Real k_f = + 0.04769 * exp((2.312) * logT - (4764.45539183909) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[42]); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] + g_RT[28] - g_RT[38] + g_RT[42])) * + (sc[26] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[28] -= qdot; + wdot[38] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 258: HCCO + O2 => 2 CO + OH + const amrex::Real k_f = + 286500 * exp((-0.02) * logT - (513.280999120814) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[26] += 2.000000 * qdot; + wdot[49] -= qdot; + } + + { + // reaction 259: HCCO + O2 => CO + CO2 + H + const amrex::Real k_f = + 7170000 * exp((-0.142) * logT - (578.699165675428) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[6] -= qdot; + wdot[25] += qdot; + wdot[26] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 260: HCCO + O2 => CO + HCO + O + const amrex::Real k_f = + 0.000327 * exp((2.692) * logT - (1781.89021361451) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[32] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 261: HCCO + OH <=> CH2CO + O + const amrex::Real k_f = + 1.265 * exp((1.99) * logT - (5676.28399027724) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[42] + g_RT[49])) * (sc[3] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[42] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 262: HCCO + OH <=> CH2O + CO + const amrex::Real k_f = + 1.187e+15 * exp((-2.459) * logT - (1271.93044448801) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[26] - g_RT[33] + g_RT[49])) * + (sc[26] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[26] += qdot; + wdot[33] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 263: HCCO + OH => 2 CO + 2 H + const amrex::Real k_f = + 263.8 * exp((1.41) * logT - (427.230949268207) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += 2.000000 * qdot; + wdot[4] -= qdot; + wdot[26] += 2.000000 * qdot; + wdot[49] -= qdot; + } + + { + // reaction 264: HCCO + OH <=> CH2 + CO2 + const amrex::Real k_f = + 208200000000001 * exp((-2.415) * logT - (1057.25821485572) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[25] - g_RT[31] + g_RT[49])) * + (sc[25] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[25] += qdot; + wdot[31] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 265: HCCO + O => 2 CO + H + const amrex::Real k_f = 160000000; + const amrex::Real qf = k_f * (sc[3] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[26] += 2.000000 * qdot; + wdot[49] -= qdot; + } + + { + // reaction 266: CH2 + HCCO <=> C2H3 + CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[31] * sc[49]); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] + g_RT[31] - g_RT[40] + g_RT[49])) * + (sc[26] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[31] -= qdot; + wdot[40] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 267: H + HCCO <=> CH2 + CO + const amrex::Real k_f = + 0.0105 * exp((2.77) * logT - (736.205982072305) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[26] - g_RT[31] + g_RT[49])) * + (sc[26] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[26] += qdot; + wdot[31] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 268: 2 HCCO => C2H2 + 2 CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * ((sc[49] * sc[49])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[26] += 2.000000 * qdot; + wdot[43] += qdot; + wdot[49] -= 2.000000 * qdot; + } + + { + // reaction 269: CH3CHO + H <=> C2H5O + const amrex::Real k_f = + 46.1 * exp((1.71) * logT - (3567.80616055546) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[48]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[47] + g_RT[48])) * (refC) * (sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[47] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 271: C2H5O + O2 <=> CH3CHO + HO2 + const amrex::Real k_f = 42800 * exp(-(552.028682387778) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[47] - g_RT[48])) * + (sc[10] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[47] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 272: CH3O + HCO <=> CH3OH + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[32] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] + g_RT[32] + g_RT[35] - g_RT[37])) * + (sc[26] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[32] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 275: H + IC3H7 <=> C3H8 + const amrex::Real k_f = 16600000 * exp((0.22) * logT); + const amrex::Real qf = k_f * (sc[2] * sc[55]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[50] + g_RT[55])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[50] += qdot; + wdot[55] -= qdot; + } + + { + // reaction 276: C3H8 + IC3H7 <=> C3H8 + NC3H7 + const amrex::Real k_f = + 8.44e-09 * exp((4.2) * logT - (4390.06219248037) * invT); + const amrex::Real qf = k_f * (sc[50] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[50] - g_RT[50] - g_RT[51] + g_RT[55])) * + (sc[50] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[50] -= qdot; + wdot[50] += qdot; + wdot[51] += qdot; + wdot[55] -= qdot; + } + + { + // reaction 277: C3H8 + O2 <=> HO2 + NC3H7 + const amrex::Real k_f = 39700000 * exp(-(25613.7282894602) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[51])) * + (sc[10] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 278: C3H8 + H <=> H2 + NC3H7 + const amrex::Real k_f = + 7.7 * exp((2.25) * logT - (3737.89339359746) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[50]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[51])) * (sc[1] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 279: C3H8 + H <=> H2 + IC3H7 + const amrex::Real k_f = + 6.1 * exp((2.22) * logT - (2495.95466239141) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[50]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[55])) * (sc[1] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 280: C3H8 + O <=> NC3H7 + OH + const amrex::Real k_f = + 3.71 * exp((2.4) * logT - (2770.20774525498) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[51])) * (sc[4] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 281: C3H8 + OH <=> H2O + NC3H7 + const amrex::Real k_f = + 6.86508 * exp((2) * logT - (340.833176699529) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[51])) * (sc[5] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 282: C3H8 + OH <=> H2O + IC3H7 + const amrex::Real k_f = + 5.3 * exp((1.93) * logT - (-121.275216458937) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[55])) * (sc[5] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 283: C3H8 + HO2 <=> H2O2 + NC3H7 + const amrex::Real k_f = + 2.704e-07 * exp((4.125) * logT - (7636.81612025243) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[51])) * + (sc[9] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 284: C3H8 + HO2 <=> H2O2 + IC3H7 + const amrex::Real k_f = + 6.324e-06 * exp((3.67) * logT - (6751.15478843612) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[55])) * + (sc[9] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 285: C3H8 + CH3 <=> CH4 + IC3H7 + const amrex::Real k_f = + 1.51e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[55])) * + (sc[27] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 286: C3H8 + CH3 <=> CH4 + NC3H7 + const amrex::Real k_f = + 3.45e-05 * exp((3.44) * logT - (5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[51])) * + (sc[27] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 287: C2H3 + C3H8 <=> C2H4 + NC3H7 + const amrex::Real k_f = + 0.00084 * exp((3.05) * logT - (3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[40] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[51])) * + (sc[34] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[34] += qdot; + wdot[40] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 288: C2H5 + C3H8 <=> C2H6 + NC3H7 + const amrex::Real k_f = + 3.132e-07 * exp((3.76) * logT - (4823.73431507088) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[51])) * + (sc[39] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 289: C3H8 + CH3O2 <=> CH3O2H + NC3H7 + const amrex::Real k_f = + 6.71e-06 * exp((3.72) * logT - (8504.36165209976) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[51])) * + (sc[30] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 290: C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 + const amrex::Real k_f = + 7.14e-06 * exp((3.65) * logT - (8605.00498526071) * invT); + const amrex::Real qf = k_f * (sc[45] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[45] - g_RT[46] + g_RT[50] - g_RT[51])) * + (sc[46] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[45] -= qdot; + wdot[46] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 291: C3H8 + O2 <=> HO2 + IC3H7 + const amrex::Real k_f = 39700000 * exp(-(24003.4349588851) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[55])) * + (sc[10] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 292: C3H8 + O <=> IC3H7 + OH + const amrex::Real k_f = + 0.549 * exp((2.5) * logT - (1580.10033062682) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[55])) * (sc[4] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 293: C2H3 + C3H8 <=> C2H4 + IC3H7 + const amrex::Real k_f = + 0.00102 * exp((2.92) * logT - (2113.50999637982) * invT); + const amrex::Real qf = k_f * (sc[40] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[55])) * + (sc[34] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[34] += qdot; + wdot[40] -= qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 294: C2H5 + C3H8 <=> C2H6 + IC3H7 + const amrex::Real k_f = + 1.566e-07 * exp((3.71) * logT - (3298.78653101626) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[55])) * + (sc[39] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 295: C3H8 + CH3O2 <=> CH3O2H + IC3H7 + const amrex::Real k_f = + 4.02e-05 * exp((3.41) * logT - (7095.35498784655) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[55])) * + (sc[30] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 296: H + IC3H7 <=> C2H5 + CH3 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[28] - g_RT[38] + g_RT[55])) * + (sc[28] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[28] += qdot; + wdot[38] += qdot; + wdot[55] -= qdot; + } + + { + // reaction 297: IC3H7 + OH <=> C3H6 + H2O + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[4] * sc[55]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[55] - g_RT[56])) * (sc[5] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[55] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 298: IC3H7 + O <=> CH3 + CH3CHO + const amrex::Real k_f = 45600000; + const amrex::Real qf = k_f * (sc[3] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[28] - g_RT[48] + g_RT[55])) * + (sc[28] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[28] += qdot; + wdot[48] += qdot; + wdot[55] -= qdot; + } + + { + // reaction 299: IC3H7 + O <=> C3H6 + OH + const amrex::Real k_f = 27400000; + const amrex::Real qf = k_f * (sc[3] * sc[55]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[55] - g_RT[56])) * (sc[4] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[55] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 300: NC3H7 + O2 <=> C3H6 + HO2 + const amrex::Real k_f = + 11800000000000 * exp((-2.35) * logT - (3673.24514854153) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[51] - g_RT[56])) * + (sc[10] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[51] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 301: IC3H7 + O2 <=> C3H6 + HO2 + const amrex::Real k_f = + 4049999999999.99 * exp((-2.07) * logT - (2501.72655754819) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[55] - g_RT[56])) * + (sc[10] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[55] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 302: NC3H7 + O2 <=> C3H6OOH1-3 + const amrex::Real k_f = + 207000000 * exp((-0.4) * logT - (7627.80854193452) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] + g_RT[51] - g_RT[57])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[51] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 303: NC3H7 + O2 <=> NC3H7O2 + const amrex::Real k_f = + 20900100 * exp((-0.499) * logT - (-472.230093174462) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] + g_RT[51] - g_RT[54])) * (refC) * (sc[54]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[51] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 304: NC3H7O2 <=> C3H6OOH1-3 + const amrex::Real k_f = + 1500 * exp((2.32) * logT - (9963.68998293345) * invT); + const amrex::Real qf = k_f * (sc[54]); + const amrex::Real qr = k_f * exp(-(g_RT[54] - g_RT[57])) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[54] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 305: C3H6OOH1-3 <=> C3H6 + HO2 + const amrex::Real k_f = + 1.96999999999999e+26 * exp((-5.97) * logT - (9431.6893238447) * invT); + const amrex::Real qf = k_f * (sc[57]); + const amrex::Real qr = k_f * exp(-(-g_RT[10] - g_RT[56] + g_RT[57])) * + (refCinv) * (sc[10] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[56] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 306: C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 + const amrex::Real k_f = + 7.46999999999997e+30 * exp((-7.85) * logT - (3383.80498670397) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] + g_RT[57] - g_RT[58])) * (refC) * (sc[58]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[57] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 307: C3H6OOH1-3 + O2 => OCHCH2CH2O + 2 OH + const amrex::Real k_f = + 3.70000000000001e+21 * exp((-5.03) * logT - (4355.05340904034) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[57]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += 2.000000 * qdot; + wdot[6] -= qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 308: C3H6OOH1-3O2 <=> C3KET13 + OH + const amrex::Real k_f = + 1.5e+19 * exp((-2.88) * logT - (10466.9066487382) * invT); + const amrex::Real qf = k_f * (sc[58]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[58] - g_RT[60])) * + (refCinv) * (sc[4] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[58] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 309: NC3H7O2 <=> C3H6 + HO2 + const amrex::Real k_f = + 187200000 * exp((1.25) * logT - (14895.2133078197) * invT); + const amrex::Real qf = k_f * (sc[54]); + const amrex::Real qr = k_f * exp(-(-g_RT[10] + g_RT[54] - g_RT[56])) * + (refCinv) * (sc[10] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[54] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 310: C3KET13 <=> OCHCH2CH2O + OH + const amrex::Real k_f = + 1.07000000000001e+54 * exp((-12.1) * logT - (28111.0919585159) * invT); + const amrex::Real qf = k_f * (sc[60]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] - g_RT[59] + g_RT[60])) * + (refCinv) * (sc[4] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[59] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 311: OCHCH2CH2O <=> CH2CHO + CH2O + const amrex::Real k_f = + 49400000000 * exp((0.857) * logT - (2923.28625499278) * invT); + const amrex::Real qf = k_f * (sc[59]); + const amrex::Real qr = k_f * exp(-(-g_RT[33] - g_RT[41] + g_RT[59])) * + (refCinv) * (sc[33] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[33] += qdot; + wdot[41] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 312: C3KET13 + OH => CH2CO + CH2O + H2O + OH + const amrex::Real k_f = 0.639 * exp((2) * logT - (-1682.6709836178) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[33] += qdot; + wdot[42] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 313: C3KET13 + OH => CH3CHO + CO + H2O + OH + const amrex::Real k_f = + 0.1598 * exp((2) * logT - (-1682.6709836178) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[26] += qdot; + wdot[48] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 314: H + NC3H7 <=> C3H6 + H2 + const amrex::Real k_f = 1810000; + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[51] - g_RT[56])) * (sc[1] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[51] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 315: NC3H7 + OH <=> C3H6 + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[4] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[51] - g_RT[56])) * (sc[5] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[51] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 316: CH3 + NC3H7 <=> C3H6 + CH4 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[28] * sc[51]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] + g_RT[51] - g_RT[56])) * + (sc[27] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[51] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 317: H + IC3H7 <=> C3H6 + H2 + const amrex::Real k_f = 3610000; + const amrex::Real qf = k_f * (sc[2] * sc[55]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[55] - g_RT[56])) * (sc[1] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[55] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 318: C2H4 + IC3H7 <=> C2H5 + C3H6 + const amrex::Real k_f = 26500 * exp(-(3320.22356097954) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] - g_RT[38] + g_RT[55] - g_RT[56])) * + (sc[38] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[38] += qdot; + wdot[55] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 319: CH2CHO + H <=> CH3CHO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[41] - g_RT[48])) * (refC) * (sc[48]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[41] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 320: C3H6 <=> C2H3 + CH3 + const amrex::Real k_f = + 6.69999999999996e+54 * exp((-11.8) * logT - (57286.1852352093) * invT); + const amrex::Real qf = k_f * (sc[56]); + const amrex::Real qr = k_f * exp(-(-g_RT[28] - g_RT[40] + g_RT[56])) * + (refCinv) * (sc[28] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[40] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 321: C3H6 + O <=> CH2CHO + CH3 + const amrex::Real k_f = + 924 * exp((1.2) * logT - (-119.916531461265) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[28] - g_RT[41] + g_RT[56])) * + (sc[28] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[28] += qdot; + wdot[41] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 322: C3H6 + O <=> C2H5 + HCO + const amrex::Real k_f = + 6230 * exp((0.79) * logT - (-73.9728498732938) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[32] - g_RT[38] + g_RT[56])) * + (sc[32] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[32] += qdot; + wdot[38] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 323: C3H6 + O <=> C2H4 + CH2O + const amrex::Real k_f = + 0.146 * exp((2.365) * logT - (-418.726587616107) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[33] - g_RT[34] + g_RT[56])) * + (sc[33] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[33] += qdot; + wdot[34] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 324: C3H6 + H <=> NC3H7 + const amrex::Real k_f = + 1.25000000000001e+29 * exp((-7.36) * logT - (4522.91139225282) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[56]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[51] + g_RT[56])) * (refC) * (sc[51]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[51] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 325: C3H6 + H <=> C2H4 + CH3 + const amrex::Real k_f = 1e-16; + const amrex::Real qf = k_f * (sc[2] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[28] - g_RT[34] + g_RT[56])) * + (sc[28] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[28] += qdot; + wdot[34] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 326: C3H6 + H <=> IC3H7 + const amrex::Real k_f = + 1.34e+22 * exp((-4.72) * logT - (3338.33936094851) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[56]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[55] + g_RT[56])) * (refC) * (sc[55]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[55] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 327: NC3H7 <=> C2H4 + CH3 + const amrex::Real k_f = + 4.17999999999999e+31 * exp((-5.91) * logT - (18151.0251355762) * invT); + const amrex::Real qf = k_f * (sc[51]); + const amrex::Real qr = k_f * exp(-(-g_RT[28] - g_RT[34] + g_RT[51])) * + (refCinv) * (sc[28] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[34] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 328: C2H3 + CH2O <=> C2H4 + HCO + const amrex::Real k_f = + 14200 * exp((0.209) * logT - (1979.75500660893) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[40]); + const amrex::Real qr = k_f * + exp(-(-g_RT[32] + g_RT[33] - g_RT[34] + g_RT[40])) * + (sc[32] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[32] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 329: C3H6 + OH <=> CH3 + CH3CHO + const amrex::Real k_f = + 3.16e-10 * exp((4.05) * logT - (-575.679865680599) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[28] - g_RT[48] + g_RT[56])) * + (sc[28] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[28] += qdot; + wdot[48] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 330: C2H2 + HCO <=> C2H3 + CO + const amrex::Real k_f = + 4.01000000000004e+55 * exp((-14.55) * logT - (24544.896091291) * invT); + const amrex::Real qf = k_f * (sc[32] * sc[43]); + const amrex::Real qr = k_f * + exp(-(-g_RT[26] + g_RT[32] - g_RT[40] + g_RT[43])) * + (sc[26] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[26] += qdot; + wdot[32] -= qdot; + wdot[40] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 331: C2H4 + C2H5 <=> C3H6 + CH3 + const amrex::Real k_f = + 217000000 * exp((-0.54) * logT - (11589.0798134827) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[28] + g_RT[34] + g_RT[38] - g_RT[56])) * + (sc[28] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[34] -= qdot; + wdot[38] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 332: C2H3 + C2H4 <=> C2H2 + C2H5 + const amrex::Real k_f = 126 * exp((0.78) * logT - (10980.187647859) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] - g_RT[38] + g_RT[40] - g_RT[43])) * + (sc[38] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[38] += qdot; + wdot[40] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 333: C2H4 + NC3H7 <=> C2H5 + C3H6 + const amrex::Real k_f = + 3.00999999999998e+34 * exp((-8.18) * logT - (16255.2569904901) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[34] - g_RT[38] + g_RT[51] - g_RT[56])) * + (sc[38] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[34] -= qdot; + wdot[38] += qdot; + wdot[51] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 335: H + NH3 <=> H2 + NH2 + const amrex::Real k_f = + 2.89 * exp((2.23) * logT - (5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[12])) * (sc[1] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 336: NH3 + O <=> NH2 + OH + const amrex::Real k_f = + 9.33e-05 * exp((3.29) * logT - (1846.80516350332) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[11] - g_RT[12])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 337: NH3 + OH <=> H2O + NH2 + const amrex::Real k_f = + 0.109 * exp((2.37) * logT - (-91.0822165106543) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[11] - g_RT[12])) * (sc[5] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 338: HO2 + NH3 <=> H2O2 + NH2 + const amrex::Real k_f = + 1.173e-06 * exp((3.839) * logT - (8685.51965178946) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[11]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[11] - g_RT[12])) * + (sc[9] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 339: NH3 + NO2 <=> HONO + NH2 + const amrex::Real k_f = + 4.23562e-16 * exp((6.48) * logT - (13590.6744233875) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14])) * + (sc[12] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 340: NH3 + NO2 <=> HONO + NH2 + const amrex::Real k_f = + 2.68376e-07 * exp((4.02) * logT - (11700.0390882926) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14])) * + (sc[12] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 342: H + NH2 <=> H2 + NH + const amrex::Real k_f = + 0.109 * exp((2.59) * logT - (910.822165106543) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[15])) * (sc[1] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 343: NH2 + O <=> NH + OH + const amrex::Real k_f = + 0.00309 * exp((2.84) * logT - (-1398.94233093712) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[15])) * (sc[4] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 344: NH2 + OH <=> H2O + NH + const amrex::Real k_f = + 3.3 * exp((1.949) * logT - (-109.198016479624) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[12] - g_RT[15])) * (sc[5] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 345: 2 NH2 <=> NH + NH3 + const amrex::Real k_f = + 5.636e-06 * exp((3.53) * logT - (278.077529523688) * invT); + const amrex::Real qf = k_f * ((sc[12] * sc[12])); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + 2.000000 * g_RT[12] - g_RT[15])) * + (sc[11] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= 2.000000 * qdot; + wdot[15] += qdot; + } + + { + // reaction 346: 2 NH <=> N + NH2 + const amrex::Real k_f = + 5.66e-07 * exp((3.88) * logT - (172.100099705214) * invT); + const amrex::Real qf = k_f * ((sc[15] * sc[15])); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + 2.000000 * g_RT[15] - g_RT[16])) * + (sc[12] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[15] -= 2.000000 * qdot; + wdot[16] += qdot; + } + + { + // reaction 347: NH2 + O <=> H + HNO + const amrex::Real k_f = + 27800000 * exp((-0.065) * logT - (-94.6047331712873) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[17])) * (sc[2] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 348: NH2 + O <=> H2 + NO + const amrex::Real k_f = + 2380000 * exp((0.112) * logT - (-174.616183034238) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[3] + g_RT[12] - g_RT[18])) * (sc[1] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[12] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 349: NH2 + OH <=> H + H2NO + const amrex::Real k_f = 63812000 * exp(-(9272.92446578331) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[19])) * (sc[2] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 350: NH2 + O2 <=> HNO + OH + const amrex::Real k_f = + 2.9e-08 * exp((3.764) * logT - (9150.99506765883) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 351: NH2 + O2 <=> H2NO + O + const amrex::Real k_f = 30000000 * exp(-(14995.8566409806) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[19])) * (sc[3] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 352: HO2 + NH2 <=> NH3 + O2 + const amrex::Real k_f = + 6040000000000 * exp((-1.91) * logT - (153.984299736244) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12])) * + (sc[6] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 353: HO2 + NH2 <=> NH3 + O2 + const amrex::Real k_f = + 59.1 * exp((1.59) * logT - (-690.91648214988) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12])) * + (sc[6] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 354: HO2 + NH2 <=> H2NO + OH + const amrex::Real k_f = + 2550000 * exp((0.166) * logT - (-472.017232524827) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] + g_RT[12] - g_RT[19])) * + (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 355: HO2 + NH2 <=> H2O + HNO + const amrex::Real k_f = + 2190 * exp((0.791) * logT - (-718.59339876914) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[10] + g_RT[12] - g_RT[17])) * + (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[10] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 356: NH2 + NO <=> NNH + OH + const amrex::Real k_f = + 43000 * exp((0.294) * logT - (-435.785632586887) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[18]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[12] + g_RT[18] - g_RT[20])) * + (sc[4] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[12] -= qdot; + wdot[18] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 357: NH2 + NO <=> H2O + N2 + const amrex::Real k_f = + 26000000000000 * exp((-2.369) * logT - (437.798499250106) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] - g_RT[7] + g_RT[12] + g_RT[18])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[12] -= qdot; + wdot[18] -= qdot; + } + + { + // reaction 358: NH2 + NO2 <=> H2NO + NO + const amrex::Real k_f = + 818000 * exp((0.032) * logT - (-759.857165365127) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] + g_RT[13] - g_RT[18] - g_RT[19])) * + (sc[18] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[19] += qdot; + } + + { + // reaction 359: NH2 + NO2 <=> H2O + N2O + const amrex::Real k_f = + 2600000000000 * exp((-2.19) * logT - (228.963582941147) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[13]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[12] + g_RT[13] - g_RT[21])) * + (sc[5] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[12] -= qdot; + wdot[13] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 360: NH + NH2 <=> H + N2H2 + const amrex::Real k_f = 1500000000 * exp((-0.5) * logT); + const amrex::Real qf = k_f * (sc[12] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[12] + g_RT[15] - g_RT[22])) * + (sc[2] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[12] -= qdot; + wdot[15] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 361: N + NH2 => 2 H + N2 + const amrex::Real k_f = 45500000; + const amrex::Real qf = k_f * (sc[12] * sc[16]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += 2.000000 * qdot; + wdot[7] += qdot; + wdot[12] -= qdot; + wdot[16] -= qdot; + } + + { + // reaction 362: N + NH2 <=> H2 + N2 + const amrex::Real k_f = 24500000; + const amrex::Real qf = k_f * (sc[12] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] - g_RT[7] + g_RT[12] + g_RT[16])) * (sc[1] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] += qdot; + wdot[12] -= qdot; + wdot[16] -= qdot; + } + + { + // reaction 363: 2 NH2 <=> H2 + N2H2 + const amrex::Real k_f = + 174 * exp((1.02) * logT - (5929.40197317701) * invT); + const amrex::Real qf = k_f * ((sc[12] * sc[12])); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[22])) * + (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[12] -= 2.000000 * qdot; + wdot[22] += qdot; + } + + { + // reaction 364: NH2 + NH3 <=> H2 + N2H3 + const amrex::Real k_f = 15000000 * exp(-(29639.461615898) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[23])) * + (sc[1] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[12] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 366: H + NH <=> H2 + N + const amrex::Real k_f = + 165000 * exp((0.71) * logT - (468.494715864194) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[15] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 367: NH + O <=> N + OH + const amrex::Real k_f = + 20700 * exp((0.622) * logT - (-180.15156635809) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[15] - g_RT[16])) * (sc[4] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 368: NH + OH <=> H2O + N + const amrex::Real k_f = + 26.1 * exp((1.66) * logT - (-475.53974918546) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[15] - g_RT[16])) * (sc[5] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 369: NH + NH2 <=> N + NH3 + const amrex::Real k_f = + 0.00957 * exp((2.46) * logT - (53.844183241105) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] + g_RT[15] - g_RT[16])) * + (sc[11] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 370: NH + O <=> H + NO + const amrex::Real k_f = + 141000000 * exp((-0.216) * logT - (23.3358677300286) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[15] - g_RT[18])) * (sc[2] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[15] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 371: NH + OH <=> H + HNO + const amrex::Real k_f = + 151000000 * exp((-0.314) * logT - (-154.990733067854) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[15] - g_RT[17])) * (sc[2] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 372: NH + OH <=> H2 + NO + const amrex::Real k_f = + 34300000 * exp((-0.303) * logT - (-169.080799710386) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[15] - g_RT[18])) * (sc[1] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[15] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 373: NH + O2 <=> HNO + O + const amrex::Real k_f = + 3320 * exp((1.034) * logT - (5746.7343234899) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[15] - g_RT[17])) * (sc[3] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 374: NH + O2 <=> NO + OH + const amrex::Real k_f = 450 * exp((0.79) * logT - (601.34391563664) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[15] - g_RT[18])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[15] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 375: 2 NH => H2 + N2 + const amrex::Real k_f = + 6260000 * exp((-0.036) * logT - (-80.9675615279794) * invT); + const amrex::Real qf = k_f * ((sc[15] * sc[15])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] += qdot; + wdot[15] -= 2.000000 * qdot; + } + + { + // reaction 376: 2 NH => 2 H + N2 + const amrex::Real k_f = + 56340000 * exp((-0.036) * logT - (-80.9675615279794) * invT); + const amrex::Real qf = k_f * ((sc[15] * sc[15])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += 2.000000 * qdot; + wdot[7] += qdot; + wdot[15] -= 2.000000 * qdot; + } + + { + // reaction 377: N + NH <=> H + N2 + const amrex::Real k_f = + 642000 * exp((0.51) * logT - (9.61143831687015) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] - g_RT[7] + g_RT[15] + g_RT[16])) * (sc[2] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] += qdot; + wdot[15] -= qdot; + wdot[16] -= qdot; + } + + { + // reaction 378: NH + NO <=> H + N2O + const amrex::Real k_f = + 2250000000 * exp((-0.78) * logT - (10.0643333160944) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[18]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[15] + g_RT[18] - g_RT[21])) * + (sc[2] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[15] -= qdot; + wdot[18] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 379: NH + NO <=> N2 + OH + const amrex::Real k_f = + 680000000 * exp((-0.78) * logT - (10.0643333160944) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] - g_RT[7] + g_RT[15] + g_RT[18])) * (sc[4] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[7] += qdot; + wdot[15] -= qdot; + wdot[18] -= qdot; + } + + { + // reaction 380: NH + NO2 <=> HNO + NO + const amrex::Real k_f = 5718400; + const amrex::Real qf = k_f * (sc[13] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] + g_RT[15] - g_RT[17] - g_RT[18])) * + (sc[17] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[18] += qdot; + } + + { + // reaction 381: NH + NO2 <=> N2O + OH + const amrex::Real k_f = 3973800; + const amrex::Real qf = k_f * (sc[13] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[13] + g_RT[15] - g_RT[21])) * + (sc[4] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[15] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 383: N + OH <=> H + NO + const amrex::Real k_f = + 185000000 * exp((-0.3094) * logT - (2.00645065072987) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[16] - g_RT[18])) * (sc[2] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 384: N + O2 <=> NO + O + const amrex::Real k_f = + 5840 * exp((1.01) * logT - (3119.94332798926) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[16] - g_RT[18])) * (sc[3] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 385: N + NO <=> N2 + O + const amrex::Real k_f = + 70300000 * exp((-0.0505) * logT - (122.471865690221) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] += qdot; + wdot[16] -= qdot; + wdot[18] -= qdot; + } + + { + // reaction 386: N + NO <=> N2 + O + const amrex::Real k_f = + -65500000000 * exp((-1.0436) * logT - (750.301080881495) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] += qdot; + wdot[16] -= qdot; + wdot[18] -= qdot; + } + + { + // reaction 388: H + N2H4 <=> H2 + N2H3 + const amrex::Real k_f = + 0.276 * exp((2.56) * logT - (613.924332281758) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[23] + g_RT[24])) * (sc[1] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 389: N2H4 + O <=> N2H3 + OH + const amrex::Real k_f = 450000 * exp(-(-639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[23] + g_RT[24])) * (sc[4] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 390: N2H4 + OH <=> H2O + N2H3 + const amrex::Real k_f = + 151 * exp((1.6491) * logT - (-756.817736703666) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])) * (sc[5] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 391: N2H4 + O2 <=> HO2 + N2H3 + const amrex::Real k_f = 5050000 * exp(-(16153.2549723315) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[23] + g_RT[24])) * + (sc[10] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 392: N2H4 + NH2 <=> N2H3 + NH3 + const amrex::Real k_f = + 3.8e-05 * exp((3.44) * logT - (-288.846366171909) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[24]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[23] + g_RT[24])) * + (sc[11] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 393: N2H4 + NH <=> N2H3 + NH2 + const amrex::Real k_f = + 6.09e-05 * exp((3.61) * logT - (2922.60188032728) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[24]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[15] - g_RT[23] + g_RT[24])) * + (sc[12] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[15] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 394: N + N2H4 <=> N2H3 + NH + const amrex::Real k_f = 10000 * exp((1) * logT - (1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[24]); + const amrex::Real qr = k_f * + exp(-(-g_RT[15] + g_RT[16] - g_RT[23] + g_RT[24])) * + (sc[15] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[16] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 395: N2H4 + NO <=> HNO + N2H3 + const amrex::Real k_f = + 6e-05 * exp((3.16) * logT - (15521.7180567466) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[24]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[18] - g_RT[23] + g_RT[24])) * + (sc[17] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 396: N2H4 + NO2 <=> HONO + N2H3 + const amrex::Real k_f = + 8.2e-05 * exp((3.13) * logT - (4458.49965902982) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[23] + g_RT[24])) * + (sc[14] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 397: N2H4 + O <=> H2O + N2H2 + const amrex::Real k_f = 290000 * exp(-(-639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[22] + g_RT[24])) * (sc[5] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 398: H + N2H4 <=> NH2 + NH3 + const amrex::Real k_f = 2400 * exp(-(1559.97166399463) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[11] - g_RT[12] + g_RT[24])) * + (sc[11] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[12] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 401: H + N2H3 <=> H2 + N2H2 + const amrex::Real k_f = + 0.007476 * exp((2.796) * logT - (2355.05399596609) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[22] + g_RT[23])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 402: N2H3 + O <=> N2H2 + OH + const amrex::Real k_f = + 170 * exp((1.5) * logT - (-325.077966109849) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[22] + g_RT[23])) * (sc[4] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 403: N2H3 + OH <=> H2O + N2H2 + const amrex::Real k_f = 1.2 * exp((2) * logT - (-599.834265639226) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 404: HO2 + N2H3 <=> H2O2 + N2H2 + const amrex::Real k_f = + 0.028 * exp((2.69) * logT - (-805.146665287552) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[23]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[22] + g_RT[23])) * + (sc[9] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 405: N2H3 + NH <=> N2H2 + NH2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[15] * sc[23]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[15] - g_RT[22] + g_RT[23])) * + (sc[12] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[15] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 406: N2H3 + NH2 <=> N2H2 + NH3 + const amrex::Real k_f = + 6.08e-07 * exp((3.574) * logT - (598.827832307616) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[23]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[22] + g_RT[23])) * + (sc[11] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 407: H + N2H3 <=> NH + NH3 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[2] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[11] - g_RT[15] + g_RT[23])) * + (sc[11] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[15] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 408: N2H3 + O <=> HNO + NH2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[23])) * + (sc[12] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[17] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 409: N2H3 + O => H + NH2 + NO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[18] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 410: N2H3 + OH <=> HNO + NH3 + const amrex::Real k_f = 1000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[11] - g_RT[17] + g_RT[23])) * + (sc[11] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[11] += qdot; + wdot[17] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 412: H + N2H2 <=> H2 + NNH + const amrex::Real k_f = + 434 * exp((1.76) * logT - (1378.81366430493) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[20] + g_RT[22])) * (sc[1] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 413: N2H2 + O <=> NNH + OH + const amrex::Real k_f = + 111 * exp((1.62) * logT - (404.996824106291) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[20] + g_RT[22])) * (sc[4] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 414: N2H2 + OH <=> H2O + NNH + const amrex::Real k_f = + 0.00674 * exp((2.8) * logT - (-255.130849562993) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[20] + g_RT[22])) * (sc[5] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 415: N2H2 + NH <=> NH2 + NNH + const amrex::Real k_f = 2.4 * exp((2) * logT - (-599.834265639226) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[22]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[15] - g_RT[20] + g_RT[22])) * + (sc[12] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[15] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 416: N2H2 + NH2 <=> NH3 + NNH + const amrex::Real k_f = + 0.271 * exp((2.226) * logT - (-518.313165778861) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[22]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[20] + g_RT[22])) * + (sc[11] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 417: N2H2 + NO <=> N2O + NH2 + const amrex::Real k_f = 4000000 * exp(-(5999.34908972387) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[22]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[18] - g_RT[21] + g_RT[22])) * + (sc[12] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[18] -= qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 418: NNH <=> H + N2 + const amrex::Real k_f = 300000000; + const amrex::Real qf = k_f * (sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] - g_RT[7] + g_RT[20])) * (refCinv) * (sc[2] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 419: NNH + O <=> N2 + OH + const amrex::Real k_f = + 12000000 * exp((0.145) * logT - (-109.198016479624) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[7] + g_RT[20])) * (sc[4] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[7] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 420: NNH + O2 <=> HO2 + N2 + const amrex::Real k_f = + 560000000 * exp((-0.385) * logT - (-6.54181665546136) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[20])) * (sc[7] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 421: HO2 + NNH <=> H2O2 + N2 + const amrex::Real k_f = + 0.014 * exp((2.69) * logT - (-804.915185621281) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[7] - g_RT[9] + g_RT[10] + g_RT[20])) * (sc[7] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[20] -= qdot; + } + + { + // reaction 422: NH + NNH <=> N2 + NH2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[15] * sc[20]); + const amrex::Real qr = k_f * + exp(-(-g_RT[7] - g_RT[12] + g_RT[15] + g_RT[20])) * + (sc[7] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[12] += qdot; + wdot[15] -= qdot; + wdot[20] -= qdot; + } + + { + // reaction 423: H + NNH <=> H2 + N2 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[7] + g_RT[20])) * (sc[1] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[7] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 424: NNH + OH <=> H2O + N2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[20])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 425: NNH + NO <=> HNO + N2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[18] * sc[20]); + const amrex::Real qr = k_f * + exp(-(-g_RT[7] - g_RT[17] + g_RT[18] + g_RT[20])) * + (sc[7] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[20] -= qdot; + } + + { + // reaction 426: NH2 + NNH <=> N2 + NH3 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[12] * sc[20]); + const amrex::Real qr = k_f * + exp(-(-g_RT[7] - g_RT[11] + g_RT[12] + g_RT[20])) * + (sc[7] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[20] -= qdot; + } + + { + // reaction 427: NNH + O <=> NH + NO + const amrex::Real k_f = + 780000 * exp((0.381) * logT - (-205.81561631413) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[20]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[15] - g_RT[18] + g_RT[20])) * + (sc[15] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 428: NNH + O <=> H + N2O + const amrex::Real k_f = + 190000000 * exp((-0.274) * logT - (-11.0707666477038) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[20] - g_RT[21])) * (sc[2] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 430: HO2 + NO <=> NO2 + OH + const amrex::Real k_f = 2100000 * exp(-(-250.098682904946) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[18]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] - g_RT[13] + g_RT[18])) * + (sc[4] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[13] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 432: H + NO2 <=> NO + OH + const amrex::Real k_f = + 230000 * exp((0.84) * logT - (-532.403232421393) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[13] - g_RT[18])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 433: NO2 + O <=> NO + O2 + const amrex::Real k_f = + 5180000000 * exp((-1.035) * logT - (27.1693722901289) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18])) * (sc[6] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 434: NO2 + O <=> NO + O2 + const amrex::Real k_f = + 84800000000 * exp((-0.861) * logT - (6121.17784451519) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18])) * (sc[6] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 435: 2 NO2 <=> 2 NO + O2 + const amrex::Real k_f = 4500000 * exp(-(13888.2767595445) * invT); + const amrex::Real qf = k_f * ((sc[13] * sc[13])); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[13] - 2.000000 * g_RT[18])) * + (refCinv) * (sc[6] * (sc[18] * sc[18])); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[13] -= 2.000000 * qdot; + wdot[18] += 2.000000 * qdot; + } + + { + // reaction 436: H2 + NO2 <=> H + HONO + const amrex::Real k_f = + 1.155e-06 * exp((3.886) * logT - (13073.5689776066) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[14])) * (sc[2] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 437: HO2 + NO2 <=> HONO + O2 + const amrex::Real k_f = + 1.9e-06 * exp((3.32) * logT - (1531.79153070957) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[13]); + const amrex::Real qr = k_f * + exp(-(-g_RT[6] + g_RT[10] + g_RT[13] - g_RT[14])) * + (sc[6] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[10] -= qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 439: H + N2O <=> N2 + OH + const amrex::Real k_f = 67000 * exp(-(2712.33782868744) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21])) * (sc[4] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[7] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 440: H + N2O <=> N2 + OH + const amrex::Real k_f = 440000000 * exp(-(9510.7949837092) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21])) * (sc[4] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[7] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 441: N2O + O <=> 2 NO + const amrex::Real k_f = + 17480000000 * exp((-0.557) * logT - (14115.2274758224) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - 2.000000 * g_RT[18] + g_RT[21])) * + ((sc[18] * sc[18])); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[18] += 2.000000 * qdot; + wdot[21] -= qdot; + } + + { + // reaction 442: N2O + O <=> N2 + O2 + const amrex::Real k_f = 3690000 * exp(-(8019.26078626401) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[7] + g_RT[21])) * (sc[6] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[7] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 443: N2O + OH <=> HO2 + N2 + const amrex::Real k_f = + 1.3e-08 * exp((4.72) * logT - (18397.6013018206) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[10] + g_RT[21])) * (sc[7] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 444: N2O + OH <=> HNO + NO + const amrex::Real k_f = + 1.2e-10 * exp((4.33) * logT - (12620.6739783824) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[21]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[17] - g_RT[18] + g_RT[21])) * + (sc[17] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[17] += qdot; + wdot[18] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 445: N2O + NO <=> N2 + NO2 + const amrex::Real k_f = + 0.53 * exp((2.23) * logT - (23289.3705101082) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[21]); + const amrex::Real qr = k_f * + exp(-(-g_RT[7] - g_RT[13] + g_RT[18] + g_RT[21])) * + (sc[7] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[13] += qdot; + wdot[18] -= qdot; + wdot[21] -= qdot; + } + + { + // reaction 446: HNO <=> H + NO + const amrex::Real k_f = + 1.82590000000001e+20 * exp((-3.008) * logT - (24094.01395873) * invT); + const amrex::Real qf = k_f * (sc[17]); + const amrex::Real qr = k_f * exp(-(-g_RT[2] + g_RT[17] - g_RT[18])) * + (refCinv) * (sc[2] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 447: H + HNO <=> H2 + NO + const amrex::Real k_f = + 16600 * exp((1.18) * logT - (-224.434632948905) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[17] - g_RT[18])) * (sc[1] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 448: NH3 + NO <=> HNO + NH2 + const amrex::Real k_f = + 0.0014583 * exp((3.12) * logT - (27421.9367346963) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[18]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[17] + g_RT[18])) * + (sc[12] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 449: HNO + O <=> NO + OH + const amrex::Real k_f = 23000000; + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[17] - g_RT[18])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 450: HNO + OH <=> H2O + NO + const amrex::Real k_f = + 1200 * exp((1.189) * logT - (168.074366378776) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 451: HNO + OH <=> H2O + NO + const amrex::Real k_f = + 63000 * exp((0.39) * logT - (1903.16543007345) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 452: HNO + O2 <=> HO2 + NO + const amrex::Real k_f = 20000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[17]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] + g_RT[17] - g_RT[18])) * + (sc[10] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 453: HNO + NO2 <=> HONO + NO + const amrex::Real k_f = + 0.044 * exp((2.6) * logT - (2032.99532985107) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[17]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[17] - g_RT[18])) * + (sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 454: HNO + OH <=> H + HONO + const amrex::Real k_f = + 0.00148 * exp((2.72) * logT - (2291.64869607469) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[14] + g_RT[17])) * (sc[2] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 455: 2 HNO <=> H2O + N2O + const amrex::Real k_f = 900 * exp(-(1559.97166399463) * invT); + const amrex::Real qf = k_f * ((sc[17] * sc[17])); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + 2.000000 * g_RT[17] - g_RT[21])) * + (sc[5] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[17] -= 2.000000 * qdot; + wdot[21] += qdot; + } + + { + // reaction 457: H + H2NO <=> H2 + HNO + const amrex::Real k_f = 480 * exp((1.5) * logT - (784.917355322202) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[19]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[17] + g_RT[19])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 458: H2NO + O <=> HNO + OH + const amrex::Real k_f = 330 * exp((1.5) * logT - (244.965872913738) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[19])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 459: H2NO + OH <=> H2O + HNO + const amrex::Real k_f = 2.4 * exp((2) * logT - (599.934908972387) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 460: H2NO + O2 <=> HNO + HO2 + const amrex::Real k_f = + 0.173 * exp((2.19) * logT - (9057.89998448495) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[19]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[10] - g_RT[17] + g_RT[19])) * + (sc[10] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 461: H2NO + HO2 <=> H2O2 + HNO + const amrex::Real k_f = + 0.1082 * exp((2.16) * logT - (-1810.07034689958) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[19]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[17] + g_RT[19])) * + (sc[9] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 462: H2NO + NO2 <=> HNO + HONO + const amrex::Real k_f = 300000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[19]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[17] + g_RT[19])) * + (sc[14] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 463: H2NO + NH2 <=> HNO + NH3 + const amrex::Real k_f = + 0.9 * exp((1.94) * logT - (-291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[19]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[17] + g_RT[19])) * + (sc[11] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 464: H2NO + NO <=> 2 HNO + const amrex::Real k_f = 0.02 * exp((2) * logT - (6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[19]); + const amrex::Real qr = k_f * + exp(-(-2.000000 * g_RT[17] + g_RT[18] + g_RT[19])) * + ((sc[17] * sc[17])); + const amrex::Real qdot = qf - qr; + wdot[17] += 2.000000 * qdot; + wdot[18] -= qdot; + wdot[19] -= qdot; + } + + { + // reaction 465: NO + OH <=> HONO + const amrex::Real k_f = + 3.09e+17 * exp((-4.17) * logT - (815.714215269451) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[14] + g_RT[18])) * (refC) * (sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 466: HONO + O <=> NO2 + OH + const amrex::Real k_f = 12000000 * exp(-(2999.17132819613) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[13] + g_RT[14])) * (sc[4] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 467: HONO + OH <=> H2O + NO2 + const amrex::Real k_f = 1700000 * exp(-(-261.672666218454) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[13] + g_RT[14])) * (sc[5] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 468: 2 HONO <=> H2O + NO + NO2 + const amrex::Real k_f = + 3.5e-07 * exp((3.64) * logT - (6109.0503228693) * invT); + const amrex::Real qf = k_f * ((sc[14] * sc[14])); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] - g_RT[13] + 2.000000 * g_RT[14] - g_RT[18])) * + (refCinv) * (sc[5] * sc[13] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[13] += qdot; + wdot[14] -= 2.000000 * qdot; + wdot[18] += qdot; + } + + { + // reaction 469: H + HONO <=> H2O + NO + const amrex::Real k_f = + 4300 * exp((0.98) * logT - (2048.09182982521) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[14] - g_RT[18])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[14] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 470: CO + NO2 <=> CO2 + NO + const amrex::Real k_f = 90000000 * exp(-(17008.7233041995) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] - g_RT[25] + g_RT[26])) * + (sc[18] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 471: CO + N2O <=> CO2 + N2 + const amrex::Real k_f = 270000 * exp(-(10183.5956658901) * invT); + const amrex::Real qf = k_f * (sc[21] * sc[26]); + const amrex::Real qr = k_f * + exp(-(-g_RT[7] + g_RT[21] - g_RT[25] + g_RT[26])) * + (sc[7] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[21] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 472: HCO + NO <=> CO + HNO + const amrex::Real k_f = 6900000; + const amrex::Real qf = k_f * (sc[18] * sc[32]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[18] - g_RT[26] + g_RT[32])) * + (sc[17] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 473: HCO + HNO <=> CH2O + NO + const amrex::Real k_f = + 5.8e-07 * exp((3.84) * logT - (57.8699165675428) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[32]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[18] + g_RT[32] - g_RT[33])) * + (sc[18] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[32] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 474: HCO + NO2 <=> CO2 + H + NO + const amrex::Real k_f = 23000000; + const amrex::Real qf = k_f * (sc[13] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[13] - g_RT[18] - g_RT[25] + g_RT[32])) * + (refCinv) * (sc[2] * sc[18] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[25] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 475: HCO + NO2 <=> CO + HONO + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[13] * sc[32]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[32])) * + (sc[14] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 476: HCO + NO2 <=> CO + NO + OH + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[13] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[13] - g_RT[18] - g_RT[26] + g_RT[32])) * + (refCinv) * (sc[4] * sc[18] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[26] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 477: CH4 + NH2 <=> CH3 + NH3 + const amrex::Real k_f = + 0.0015 * exp((3.01) * logT - (5001.97365809891) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[27]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] + g_RT[27] - g_RT[28])) * + (sc[11] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 478: CH4 + NO2 <=> CH3 + HONO + const amrex::Real k_f = + 1.1e-07 * exp((4.28) * logT - (13234.5983106641) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28])) * + (sc[14] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 479: CH4 + NO2 <=> CH3 + HONO + const amrex::Real k_f = + 7.4e-05 * exp((3.42) * logT - (16656.4716381362) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28])) * + (sc[14] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 480: CH3 + NH2 <=> CH4 + NH + const amrex::Real k_f = + 2.8 * exp((1.94) * logT - (4634.62549206147) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[15] - g_RT[27] + g_RT[28])) * + (sc[15] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[15] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 481: CH3 + NH2 <=> CH2 + NH3 + const amrex::Real k_f = + 1.6 * exp((1.87) * logT - (3809.35016014173) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] + g_RT[28] - g_RT[31])) * + (sc[11] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[28] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 482: CH3 + H2NO <=> CH3O + NH2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[19] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[19] + g_RT[28] - g_RT[35])) * + (sc[12] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[19] -= qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 483: CH3 + H2NO <=> CH4 + HNO + const amrex::Real k_f = + 1.6 * exp((1.87) * logT - (1490.02454744777) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[19] - g_RT[27] + g_RT[28])) * + (sc[17] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[19] -= qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 484: CH3 + HNO <=> CH4 + NO + const amrex::Real k_f = + 150000 * exp((0.76) * logT - (175.119399700042) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[18] - g_RT[27] + g_RT[28])) * + (sc[18] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 485: CH3 + NO <=> H2CN + OH + const amrex::Real k_f = + 1.5e-07 * exp((3.52) * logT - (1987.70582992864) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[18] + g_RT[28] - g_RT[52])) * + (sc[4] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[18] -= qdot; + wdot[28] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 486: CH3 + NO2 <=> CH3O + NO + const amrex::Real k_f = 43000000 * exp((-0.2) * logT); + const amrex::Real qf = k_f * (sc[13] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[28] - g_RT[35])) * + (sc[18] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 487: CH2 + NO2 <=> CH2O + NO + const amrex::Real k_f = 59000000; + const amrex::Real qf = k_f * (sc[13] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[31] - g_RT[33])) * + (sc[18] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[31] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 488: CH3O + NO <=> CH2O + HNO + const amrex::Real k_f = 7500000 * exp(-(1014.98801492812) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35])) * + (sc[17] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 489: CH3O + NO <=> CH2O + HNO + const amrex::Real k_f = 2500000000000 * exp((-2.56) * logT); + const amrex::Real qf = k_f * (sc[18] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35])) * + (sc[17] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 490: CH3O + NO2 <=> CH2O + HONO + const amrex::Real k_f = 6000000 * exp(-(1149.85008136378) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[35])) * + (sc[14] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 491: CH2OH + NO2 <=> CH2O + HONO + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[13] * sc[44]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[44])) * + (sc[14] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 492: CH3O2 + NO <=> CH3O + NO2 + const amrex::Real k_f = 1400000 * exp(-(-359.799916050375) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[29]); + const amrex::Real qr = k_f * + exp(-(-g_RT[13] + g_RT[18] + g_RT[29] - g_RT[35])) * + (sc[13] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[18] -= qdot; + wdot[29] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 494: CH3NO2 <=> CH3O + NO + const amrex::Real k_f = + 1.299e+57 * exp((-13.41) * logT - (37016.6179365952) * invT); + const amrex::Real qf = k_f * (sc[53]); + const amrex::Real qr = k_f * exp(-(-g_RT[18] - g_RT[35] + g_RT[53])) * + (refCinv) * (sc[18] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[35] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 495: CH3OH + NH2 <=> CH3O + NH3 + const amrex::Real k_f = + 2.4669e-06 * exp((3.564) * logT - (2080.0712489371) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[37]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[35] + g_RT[37])) * + (sc[11] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 496: CH3OH + NH2 <=> CH2OH + NH3 + const amrex::Real k_f = + 3.55145e-06 * exp((3.7243) * logT - (2016.15266804658) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[37]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] + g_RT[37] - g_RT[44])) * + (sc[11] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[37] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 497: CH2OH + NH2 <=> CH2O + NH3 + const amrex::Real k_f = + 1.3 * exp((1.94) * logT - (578.699165675428) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[44]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[44])) * + (sc[11] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[33] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 498: CH2OH + NH2 <=> CH3OH + NH + const amrex::Real k_f = + 5.6 * exp((1.94) * logT - (7333.37647077218) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[44]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[15] - g_RT[37] + g_RT[44])) * + (sc[15] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[15] += qdot; + wdot[37] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 499: CH3O + NH2 <=> CH2O + NH3 + const amrex::Real k_f = + 3.3 * exp((1.94) * logT - (-578.699165675428) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[35])) * + (sc[11] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[33] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 500: H2CN + O2 <=> CH2O + NO + const amrex::Real k_f = 3000000 * exp(-(2999.67454486193) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[52]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[18] - g_RT[33] + g_RT[52])) * + (sc[18] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[18] += qdot; + wdot[33] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 501: C2H6 + NO2 <=> C2H5 + HONO + const amrex::Real k_f = + 3.3e-06 * exp((3.84) * logT - (12026.8783127328) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39])) * + (sc[14] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 502: C2H6 + NO2 <=> C2H5 + HONO + const amrex::Real k_f = + 8.5e-05 * exp((3.45) * logT - (16102.933305751) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39])) * + (sc[14] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 503: C2H5 + NO2 <=> C2H5O + NO + const amrex::Real k_f = 40000000 * exp((-0.2) * logT); + const amrex::Real qf = k_f * (sc[13] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[38] - g_RT[47])) * + (sc[18] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[38] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 504: C2H5O + NO <=> CH3CHO + HNO + const amrex::Real k_f = 6600000; + const amrex::Real qf = k_f * (sc[18] * sc[47]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[18] + g_RT[47] - g_RT[48])) * + (sc[17] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[47] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 505: C2H5O + NO2 <=> CH3CHO + HONO + const amrex::Real k_f = 1700000; + const amrex::Real qf = k_f * (sc[13] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[47] - g_RT[48])) * + (sc[14] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[47] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 506: CH2CHO + NO2 <=> CH2CO + HONO + const amrex::Real k_f = + 2000000000 * exp((-0.68) * logT - (719.599832100749) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[41] - g_RT[42])) * + (sc[14] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 507: C2H5O2 + NO <=> C2H5O + NO2 + const amrex::Real k_f = 1400000 * exp(-(-359.799916050375) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[13] + g_RT[18] + g_RT[45] - g_RT[47])) * + (sc[13] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[18] -= qdot; + wdot[45] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 508: C2H4 + NO2 <=> C2H3 + HONO + const amrex::Real k_f = + 3.1698e-05 * exp((3.7653) * logT - (16010.3917609095) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[34] - g_RT[40])) * + (sc[14] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[34] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 509: CH2CO + NO2 <=> HCCO + HONO + const amrex::Real k_f = + 3.1698e-05 * exp((3.7653) * logT - (16010.3917609095) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[42] - g_RT[49])) * + (sc[14] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[42] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 510: CH2O + NO2 <=> HCO + HONO + const amrex::Real k_f = + 0.0016 * exp((2.77) * logT - (6909.1648214988) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[32] + g_RT[33])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 511: C2H3 + NO2 <=> CH2CHO + NO + const amrex::Real k_f = 12000000 * exp((-0.2) * logT); + const amrex::Real qf = k_f * (sc[13] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[40] - g_RT[41])) * + (sc[18] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 512: C3H8 + NO2 <=> HONO + NC3H7 + const amrex::Real k_f = + 6.175e-06 * exp((3.83) * logT - (12127.5216458937) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51])) * + (sc[14] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 513: C3H8 + NO2 <=> HONO + NC3H7 + const amrex::Real k_f = + 0.0001225 * exp((3.5) * logT - (16404.8633052339) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51])) * + (sc[14] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 514: C3H8 + NO2 <=> HONO + IC3H7 + const amrex::Real k_f = + 4.125e-06 * exp((3.69) * logT - (10617.8716484796) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55])) * + (sc[14] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 515: C3H8 + NO2 <=> HONO + IC3H7 + const amrex::Real k_f = + 4.5e-05 * exp((3.38) * logT - (14995.8566409806) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55])) * + (sc[14] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[50] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 516: HNO + NC3H7 <=> C3H8 + NO + const amrex::Real k_f = + 150000 * exp((0.76) * logT - (175.119399700042) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[51])) * + (sc[18] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 517: HNO + IC3H7 <=> C3H8 + NO + const amrex::Real k_f = + 150000 * exp((0.76) * logT - (175.119399700042) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[55])) * + (sc[18] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[50] += qdot; + wdot[55] -= qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 61; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[61]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 61; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 61; i++) { + c[i] = PWORT * y[i] * imw(i); + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[61]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 61; ++id) { + c[id] = x[id] * PORT; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[61]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 61; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[61]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 4.0026020000000004e+00; // HE + XW += x[1] * 2.0160000000000000e+00; // H2 + XW += x[2] * 1.0080000000000000e+00; // H + XW += x[3] * 1.5999000000000001e+01; // O + XW += x[4] * 1.7007000000000001e+01; // OH + XW += x[5] * 1.8015000000000001e+01; // H2O + XW += x[6] * 3.1998000000000001e+01; // O2 + XW += x[7] * 2.8013999999999999e+01; // N2 + XW += x[8] * 3.9950000000000003e+01; // AR + XW += x[9] * 3.4014000000000003e+01; // H2O2 + XW += x[10] * 3.3006000000000000e+01; // HO2 + XW += x[11] * 1.7030999999999999e+01; // NH3 + XW += x[12] * 1.6023000000000000e+01; // NH2 + XW += x[13] * 4.6005000000000003e+01; // NO2 + XW += x[14] * 4.7013000000000005e+01; // HONO + XW += x[15] * 1.5015000000000001e+01; // NH + XW += x[16] * 1.4007000000000000e+01; // N + XW += x[17] * 3.1014000000000003e+01; // HNO + XW += x[18] * 3.0006000000000000e+01; // NO + XW += x[19] * 3.2021999999999998e+01; // H2NO + XW += x[20] * 2.9021999999999998e+01; // NNH + XW += x[21] * 4.4012999999999998e+01; // N2O + XW += x[22] * 3.0030000000000001e+01; // N2H2 + XW += x[23] * 3.1038000000000000e+01; // N2H3 + XW += x[24] * 3.2045999999999999e+01; // N2H4 + XW += x[25] * 4.4009000000000000e+01; // CO2 + XW += x[26] * 2.8009999999999998e+01; // CO + XW += x[27] * 1.6042999999999999e+01; // CH4 + XW += x[28] * 1.5035000000000000e+01; // CH3 + XW += x[29] * 4.7033000000000001e+01; // CH3O2 + XW += x[30] * 4.8040999999999997e+01; // CH3O2H + XW += x[31] * 1.4026999999999999e+01; // CH2 + XW += x[32] * 2.9018000000000001e+01; // HCO + XW += x[33] * 3.0026000000000000e+01; // CH2O + XW += x[34] * 2.8053999999999998e+01; // C2H4 + XW += x[35] * 3.1033999999999999e+01; // CH3O + XW += x[36] * 4.7033000000000001e+01; // CH2O2H + XW += x[37] * 3.2042000000000002e+01; // CH3OH + XW += x[38] * 2.9061999999999998e+01; // C2H5 + XW += x[39] * 3.0070000000000000e+01; // C2H6 + XW += x[40] * 2.7045999999999999e+01; // C2H3 + XW += x[41] * 4.3045000000000002e+01; // CH2CHO + XW += x[42] * 4.2036999999999999e+01; // CH2CO + XW += x[43] * 2.6037999999999997e+01; // C2H2 + XW += x[44] * 3.1033999999999999e+01; // CH2OH + XW += x[45] * 6.1060000000000002e+01; // C2H5O2 + XW += x[46] * 6.2067999999999998e+01; // C2H5O2H + XW += x[47] * 4.5061000000000000e+01; // C2H5O + XW += x[48] * 4.4052999999999997e+01; // CH3CHO + XW += x[49] * 4.1028999999999996e+01; // HCCO + XW += x[50] * 4.4097000000000001e+01; // C3H8 + XW += x[51] * 4.3088999999999999e+01; // NC3H7 + XW += x[52] * 2.8033999999999999e+01; // H2CN + XW += x[53] * 6.1040000000000006e+01; // CH3NO2 + XW += x[54] * 7.5087000000000003e+01; // NC3H7O2 + XW += x[55] * 4.3088999999999999e+01; // IC3H7 + XW += x[56] * 4.2081000000000003e+01; // C3H6 + XW += x[57] * 7.5087000000000003e+01; // C3H6OOH1-3 + XW += x[58] * 1.0708500000000001e+02; // C3H6OOH1-3O2 + XW += x[59] * 7.3070999999999998e+01; // OCHCH2CH2O + XW += x[60] * 9.0078000000000003e+01; // C3KET13 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 61; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 61; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // HE + kcharge[1] = 0; // H2 + kcharge[2] = 0; // H + kcharge[3] = 0; // O + kcharge[4] = 0; // OH + kcharge[5] = 0; // H2O + kcharge[6] = 0; // O2 + kcharge[7] = 0; // N2 + kcharge[8] = 0; // AR + kcharge[9] = 0; // H2O2 + kcharge[10] = 0; // HO2 + kcharge[11] = 0; // NH3 + kcharge[12] = 0; // NH2 + kcharge[13] = 0; // NO2 + kcharge[14] = 0; // HONO + kcharge[15] = 0; // NH + kcharge[16] = 0; // N + kcharge[17] = 0; // HNO + kcharge[18] = 0; // NO + kcharge[19] = 0; // H2NO + kcharge[20] = 0; // NNH + kcharge[21] = 0; // N2O + kcharge[22] = 0; // N2H2 + kcharge[23] = 0; // N2H3 + kcharge[24] = 0; // N2H4 + kcharge[25] = 0; // CO2 + kcharge[26] = 0; // CO + kcharge[27] = 0; // CH4 + kcharge[28] = 0; // CH3 + kcharge[29] = 0; // CH3O2 + kcharge[30] = 0; // CH3O2H + kcharge[31] = 0; // CH2 + kcharge[32] = 0; // HCO + kcharge[33] = 0; // CH2O + kcharge[34] = 0; // C2H4 + kcharge[35] = 0; // CH3O + kcharge[36] = 0; // CH2O2H + kcharge[37] = 0; // CH3OH + kcharge[38] = 0; // C2H5 + kcharge[39] = 0; // C2H6 + kcharge[40] = 0; // C2H3 + kcharge[41] = 0; // CH2CHO + kcharge[42] = 0; // CH2CO + kcharge[43] = 0; // C2H2 + kcharge[44] = 0; // CH2OH + kcharge[45] = 0; // C2H5O2 + kcharge[46] = 0; // C2H5O2H + kcharge[47] = 0; // C2H5O + kcharge[48] = 0; // CH3CHO + kcharge[49] = 0; // HCCO + kcharge[50] = 0; // C3H8 + kcharge[51] = 0; // NC3H7 + kcharge[52] = 0; // H2CN + kcharge[53] = 0; // CH3NO2 + kcharge[54] = 0; // NC3H7O2 + kcharge[55] = 0; // IC3H7 + kcharge[56] = 0; // C3H6 + kcharge[57] = 0; // C3H6OOH1-3 + kcharge[58] = 0; // C3H6OOH1-3O2 + kcharge[59] = 0; // OCHCH2CH2O + kcharge[60] = 0; // C3KET13 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[61]; + CKCHRG(kchrg); + + for (int id = 0; id < 61; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + } +} + +// compute an approx to the reaction Jacobian +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +aJacobian_precond( + amrex::Real* J, const amrex::Real* sc, const amrex::Real T, const int HP) +{ + +#if defined(PELE_COMPILE_AJACOBIAN) || !defined(AMREX_USE_HIP) + for (int i = 0; i < 3844; i++) { + J[i] = 0.0; + } + + amrex::Real wdot[61]; + for (auto& val : wdot) { + val = 0.0; + } + + const amrex::Real invT = 1.0 / T; + const amrex::Real invT2 = invT * invT; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 / T; + amrex::Real refCinv = 1.0 / refC; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int k = 0; k < 61; ++k) { + mixture += sc[k]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[61]; + gibbs(g_RT, T); + + // compute the species enthalpy + amrex::Real h_RT[61]; + speciesEnthalpy(h_RT, T); + + amrex::Real phi_f, k_f, k_r, phi_r, Kc, q, q_nocor, Corr, alpha; + amrex::Real dlnkfdT, dlnk0dT, dlnKcdT, dkrdT, dqdT; + amrex::Real dqdci, dcdc_fac, dqdc[61]; + amrex::Real Pr, fPr, F, k_0, logPr; + amrex::Real logFcent, troe_c, troe_n, troePr_den, troePr, troe; + amrex::Real Fcent1, Fcent2, Fcent3, Fcent; + amrex::Real dlogFdc, dlogFdn, dlogFdcn_fac; + amrex::Real dlogPrdT, dlogfPrdT, dlogFdT, dlogFcentdT, dlogFdlogPr, dlnCorrdT; + const amrex::Real ln10 = log(10.0); + const amrex::Real log10e = 1.0 / log(10.0); + // reaction 10: H + OH (+M) <=> H2O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.57 - 1) * sc[0] + (1.5 - 1) * sc[1] + (13 - 1) * sc[5] + + (0 - 1) * sc[6] + (0.4 - 1) * sc[8]; + // forward + phi_f = sc[2] * sc[4]; + k_f = 25000000 * exp(0.234 * logT - (-57.366699901738) * invT); + dlnkfdT = 0.234 * invT + (-57.366699901738) * invT2; + // pressure-fall-off + k_0 = 4.53e+21 * exp(-1.81 * logT - (247.582599575922) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.81 * invT + (247.582599575922) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.73) * exp(-T / 1e-30); + Fcent2 = 0.73 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1e-30 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[5]; + Kc = refCinv * exp(g_RT[2] + g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[4]) + (h_RT[5]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.57 * dcdc_fac; + dqdc[1] = 1.5 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[4]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac + k_f * sc[2]; + dqdc[5] = 13 * dcdc_fac - k_r; + dqdc[6] = 0.0; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.4 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 4] -= dqdc[k]; + J[62 * k + 5] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 13: H2O2 (+M) <=> 2 OH (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.88 - 1) * sc[0] + sc[1] + (9 - 1) * sc[5] + + (1.5 - 1) * sc[6] + (1.5 - 1) * sc[7] + (9.9 - 1) * sc[9] + + (1.86 - 1) * sc[25] + (2.4 - 1) * sc[26]; + // forward + phi_f = sc[9]; + k_f = 2000000000000 * exp(0.9 * logT - (24531.3092413143) * invT); + dlnkfdT = 0.9 * invT + (24531.3092413143) * invT2; + // pressure-fall-off + k_0 = 2.35302e+24 * exp(-2.2929 * logT - (24528.4912279858) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.2929 * invT + (24528.4912279858) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.43) * exp(-T / 1e-30); + Fcent2 = 0.43 * exp(-T / 1e+30); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 1e-30 - Fcent2 / 1e+30); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = (sc[4] * sc[4]); + Kc = refC * exp(-2.000000 * g_RT[4] + g_RT[9]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[9]) + (2.000000 * h_RT[4]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[4] += 2 * q; // OH + wdot[9] -= q; // H2O2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.88 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac - k_r * 2.000000 * sc[4]; + dqdc[5] = 9 * dcdc_fac; + dqdc[6] = 1.5 * dcdc_fac; + dqdc[7] = 1.5 * dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = 9.9 * dcdc_fac + k_f; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 1.86 * dcdc_fac; + dqdc[26] = 2.4 * dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 4] += 2 * dqdc[k]; + J[62 * k + 9] -= dqdc[k]; + } + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + + // reaction 26: H + O2 (+M) <=> HO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0 - 1) * sc[0] + sc[1] + (17.6 - 1) * sc[5] + + (0 - 1) * sc[7] + (0 - 1) * sc[8] + (3.25 - 1) * sc[25] + + (4 - 1) * sc[26] + sc[27]; + // forward + phi_f = sc[2] * sc[6]; + k_f = 4660000 * exp(0.44 * logT); + dlnkfdT = 0.44 * invT; + // pressure-fall-off + k_0 = 4.0662e+19 * exp(-1.4 * logT - (-90.8492271943867) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.4 * invT + (-90.8492271943867) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.5) * exp(-T / 1); + Fcent2 = 0.5 * exp(-T / 10000000000); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1 - Fcent2 / 10000000000 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[6]) + (h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.0; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[6]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 17.6 * dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[2]; + dqdc[7] = 0.0; + dqdc[8] = 0.0; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac - k_r; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3.25 * dcdc_fac; + dqdc[26] = 4 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 10] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 27: H + O2 (+N2) <=> HO2 (+N2) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[2] * sc[6] * sc[7]; + k_f = 4660000 * exp(0.44 * logT); + dlnkfdT = 0.44 * invT; + // pressure-fall-off + k_0 = 1.91e+20 * exp(-1.5568 * logT - (127.746582781186) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.5568 * invT + (127.746582781186) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.5) * exp(-T / 1); + Fcent2 = 0.5 * exp(-T / 10000000000); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1 - Fcent2 / 10000000000 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[7] * sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[6] + h_RT[7]) + (h_RT[7] + h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[6] * sc[7]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[2] * sc[7]; + dqdc[7] = dcdc_fac + k_f * sc[2] * sc[6] - k_r * sc[10]; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac - k_r * sc[7]; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 10] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 28: H + O2 (+HE) <=> HO2 (+HE) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[0] * sc[2] * sc[6]; + k_f = 4660000 * exp(0.44 * logT); + dlnkfdT = 0.44 * invT; + // pressure-fall-off + k_0 = 1.216e+19 * exp(-1.23 * logT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.23 * invT; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.67) * exp(-T / 1e-30); + Fcent2 = 0.67 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1e-30 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[0] * sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[0] + h_RT[2] + h_RT[6]) + (h_RT[0] + h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac + k_f * sc[2] * sc[6] - k_r * sc[10]; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[0] * sc[6]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[0] * sc[2]; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac - k_r * sc[0]; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 10] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 34: CH3 + H (+M) <=> CH4 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + (2.86 - 1) * sc[1] + + (8.57 - 1) * sc[5] + (1.43 - 1) * sc[7] + (2.86 - 1) * sc[25] + + (2.14 - 1) * sc[26] + (2.86 - 1) * sc[27] + (4.29 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[28]; + k_f = 69300000 * exp(0.18 * logT); + dlnkfdT = 0.18 * invT; + // pressure-fall-off + k_0 = 1.134e+31 * exp(-4.115 * logT - (1126.19889807096) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -4.115 * invT + (1126.19889807096) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.7) * exp(-T / 10063); + Fcent2 = 0.7 * exp(-T / 456.1); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 10063 - Fcent2 / 456.1); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[27]; + Kc = refCinv * exp(g_RT[2] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[28]) + (h_RT[27]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2.86 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[28]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 8.57 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = 1.43 * dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2.86 * dcdc_fac; + dqdc[26] = 2.14 * dcdc_fac; + dqdc[27] = 2.86 * dcdc_fac - k_r; + dqdc[28] = dcdc_fac + k_f * sc[2]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 4.29 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 27] += dqdc[k]; + J[62 * k + 28] -= dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 42: CH2 + H (+M) <=> CH3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (6 - 1) * sc[5] + (0.7 - 1) * sc[8] + sc[25] + + (1.5 - 1) * sc[26] + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[31]; + k_f = 600000000; + dlnkfdT = 0.0; + // pressure-fall-off + k_0 = 1.04e+26 * exp(-2.76 * logT - (805.146665287552) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.76 * invT + (805.146665287552) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.562) * exp(-T / 91); + Fcent2 = 0.562 * exp(-T / 5836); + Fcent3 = exp(-8552 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 91 - Fcent2 / 5836 + Fcent3 * 8552 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28]; + Kc = refCinv * exp(g_RT[2] - g_RT[28] + g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[31]) + (h_RT[28]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[31] -= q; // CH2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[31]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac - k_r; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac + k_f * sc[2]; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 28] += dqdc[k]; + J[62 * k + 31] -= dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 51: CH3 + O2 (+M) <=> CH3O2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[6] * sc[28]; + k_f = 7812 * exp(0.9 * logT); + dlnkfdT = 0.9 * invT; + // pressure-fall-off + k_0 = 6.85e+24 * exp(-3 * logT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3 * invT; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.6) * exp(-T / 1000); + Fcent2 = 0.6 * exp(-T / 70); + Fcent3 = exp(-1700 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 1000 - Fcent2 / 70 + Fcent3 * 1700 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[29]; + Kc = refCinv * exp(g_RT[6] + g_RT[28] - g_RT[29]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[28]) + (h_RT[29]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[6] -= q; // O2 + wdot[28] -= q; // CH3 + wdot[29] += q; // CH3O2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[28]; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac + k_f * sc[6]; + dqdc[29] = dcdc_fac - k_r; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 28] -= dqdc[k]; + J[62 * k + 29] += dqdc[k]; + } + J[3788] -= dqdT; // dwdot[O2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + + // reaction 76: CH3O2H (+M) <=> CH3O + OH (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[30]; + k_f = 4.04972e+19 * exp(-1.153 * logT - (22267.5890701917) * invT); + dlnkfdT = -1.153 * invT + (22267.5890701917) * invT2; + // pressure-fall-off + k_0 = 3.80285e+42 * exp(-7.502 * logT - (23528.4487480321) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -7.502 * invT + (23528.4487480321) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.8375) * exp(-T / 36562); + Fcent2 = 0.8375 * exp(-T / 498.8); + Fcent3 = exp(-9990 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 36562 - Fcent2 / 498.8 + Fcent3 * 9990 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[4] * sc[35]; + Kc = refC * exp(-g_RT[4] + g_RT[30] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[30]) + (h_RT[4] + h_RT[35]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[4] += q; // OH + wdot[30] -= q; // CH3O2H + wdot[35] += q; // CH3O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac - k_r * sc[35]; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac + k_f; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac - k_r * sc[4]; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 4] += dqdc[k]; + J[62 * k + 30] -= dqdc[k]; + J[62 * k + 35] += dqdc[k]; + } + J[3786] += dqdT; // dwdot[OH]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 83: CH3OH (+M) <=> CH3 + OH (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[37]; + k_f = 2.084e+18 * exp(-0.615 * logT - (46567.9721835682) * invT); + dlnkfdT = -0.615 * invT + (46567.9721835682) * invT2; + // pressure-fall-off + k_0 = 1.5e+43 * exp(-6.995 * logT - (49311.3081588693) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -6.995 * invT + (49311.3081588693) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.7656) * exp(-T / 59.51); + Fcent2 = 0.7656 * exp(-T / 1910); + Fcent3 = exp(-9374 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 59.51 - Fcent2 / 1910 + Fcent3 * 9374 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[4] * sc[28]; + Kc = refC * exp(-g_RT[4] - g_RT[28] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[37]) + (h_RT[4] + h_RT[28]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[4] += q; // OH + wdot[28] += q; // CH3 + wdot[37] -= q; // CH3OH + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac - k_r * sc[28]; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[4]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac + k_f; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 4] += dqdc[k]; + J[62 * k + 28] += dqdc[k]; + J[62 * k + 37] -= dqdc[k]; + } + J[3786] += dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 84: CH3OH (+M) <=> CH2OH + H (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[37]; + k_f = 0.007896 * exp(5.038 * logT - (42505.4033971936) * invT); + dlnkfdT = 5.038 * invT + (42505.4033971936) * invT2; + // pressure-fall-off + k_0 = 3.39e+42 * exp(-7.244 * logT - (52953.4897426307) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -7.244 * invT + (52953.4897426307) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.6843) * exp(-T / 41493); + Fcent2 = 0.6843 * exp(-T / 37049); + Fcent3 = exp(-3980 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 41493 - Fcent2 / 37049 + Fcent3 * 3980 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[2] * sc[44]; + Kc = refC * exp(-g_RT[2] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[37]) + (h_RT[2] + h_RT[44]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] += q; // H + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac - k_r * sc[44]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac + k_f; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac - k_r * sc[2]; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 37] -= dqdc[k]; + J[62 * k + 44] += dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 113: H + HCO (+M) <=> CH2O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[2] * sc[32]; + k_f = 1090000 * exp(0.48 * logT - (-130.836333109227) * invT); + dlnkfdT = 0.48 * invT + (-130.836333109227) * invT2; + // pressure-fall-off + k_0 = 1.35e+24 * exp(-2.57 * logT - (717.083748771726) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.57 * invT + (717.083748771726) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.7824) * exp(-T / 271); + Fcent2 = 0.7824 * exp(-T / 2755); + Fcent3 = exp(-6570 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 271 - Fcent2 / 2755 + Fcent3 * 6570 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[33]; + Kc = refCinv * exp(g_RT[2] + g_RT[32] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[32]) + (h_RT[33]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[32] -= q; // HCO + wdot[33] += q; // CH2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[32]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac + k_f * sc[2]; + dqdc[33] = dcdc_fac - k_r; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 32] -= dqdc[k]; + J[62 * k + 33] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 114: CO + H2 (+M) <=> CH2O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[1] * sc[26]; + k_f = 43 * exp(1.5 * logT - (40056.0465980557) * invT); + dlnkfdT = 1.5 * invT + (40056.0465980557) * invT2; + // pressure-fall-off + k_0 = 5.07e+27 * exp(-3.42 * logT - (42445.3193272965) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3.42 * invT + (42445.3193272965) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.932) * exp(-T / 197); + Fcent2 = 0.932 * exp(-T / 1540); + Fcent3 = exp(-10300 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 197 - Fcent2 / 1540 + Fcent3 * 10300 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[33]; + Kc = refCinv * exp(g_RT[1] + g_RT[26] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[26]) + (h_RT[33]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[1] -= q; // H2 + wdot[26] -= q; // CO + wdot[33] += q; // CH2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac + k_f * sc[26]; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac + k_f * sc[1]; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac - k_r; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 1] -= dqdc[k]; + J[62 * k + 26] -= dqdc[k]; + J[62 * k + 33] += dqdc[k]; + } + J[3783] -= dqdT; // dwdot[H2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 135: CH2OH (+M) <=> CH2O + H (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.67 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.85 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (2.5 - 1) * sc[33] + (3 - 1) * sc[39]; + // forward + phi_f = sc[44]; + k_f = 56692000000 * exp(0.811 * logT - (19919.8317158798) * invT); + dlnkfdT = 0.811 * invT + (19919.8317158798) * invT2; + // pressure-fall-off + k_0 = 2.6923e+21 * exp(-1.99 * logT - (12077.1999793133) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.99 * invT + (12077.1999793133) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.844) * exp(-T / 900); + Fcent2 = 0.844 * exp(-T / 1); + Fcent3 = exp(-3315 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 900 - Fcent2 / 1 + Fcent3 * 3315 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[2] * sc[33]; + Kc = refC * exp(-g_RT[2] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[44]) + (h_RT[2] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] += q; // H + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.67 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac - k_r * sc[33]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.85 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = 2.5 * dcdc_fac - k_r * sc[2]; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac + k_f; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 33] += dqdc[k]; + J[62 * k + 44] -= dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 136: CH3O (+M) <=> CH2O + H (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.67 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.85 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[35]; + k_f = 11300000000 * exp(1.21 * logT - (12119.9230742401) * invT); + dlnkfdT = 1.21 * invT + (12119.9230742401) * invT2; + // pressure-fall-off + k_0 = 6.022e+16 * exp(-0.547 * logT - (9069.92686279769) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -0.547 * invT + (9069.92686279769) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.341) * exp(-T / 28); + Fcent2 = 0.341 * exp(-T / 1000); + Fcent3 = exp(-2339 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 28 - Fcent2 / 1000 + Fcent3 * 2339 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[2] * sc[33]; + Kc = refC * exp(-g_RT[2] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35]) + (h_RT[2] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] += q; // H + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.67 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac - k_r * sc[33]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.85 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac - k_r * sc[2]; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac + k_f; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 33] += dqdc[k]; + J[62 * k + 35] -= dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 137: C2H5 + H (+M) <=> C2H6 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[38]; + k_f = 521000000000 * exp(-0.99 * logT - (795.082331971457) * invT); + dlnkfdT = -0.99 * invT + (795.082331971457) * invT2; + // pressure-fall-off + k_0 = 1.99e+41 * exp(-7.08 * logT - (3364.00341090455) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -7.08 * invT + (3364.00341090455) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.842) * exp(-T / 125); + Fcent2 = 0.842 * exp(-T / 2219); + Fcent3 = exp(-6882 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 125 - Fcent2 / 2219 + Fcent3 * 6882 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[39]; + Kc = refCinv * exp(g_RT[2] + g_RT[38] - g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[38]) + (h_RT[39]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[38]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac + k_f * sc[2]; + dqdc[39] = 3 * dcdc_fac - k_r; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 38] -= dqdc[k]; + J[62 * k + 39] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + + // reaction 138: 2 CH3 (+M) <=> C2H6 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (5 - 1) * sc[5] + (3 - 1) * sc[25] + sc[26]; + // forward + phi_f = (sc[28] * sc[28]); + k_f = 235000000 * exp(-0.337 * logT - (-2.48639354574112) * invT); + dlnkfdT = -0.337 * invT + (-2.48639354574112) * invT2; + // pressure-fall-off + k_0 = 8.054e+31 * exp(-3.75 * logT - (493.957479153913) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3.75 * invT + (493.957479153913) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0) * exp(-T / 570); + Fcent2 = 0 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 570 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[39]; + Kc = refCinv * exp(2.000000 * g_RT[28] - g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[28]) + (h_RT[39]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] -= 2 * q; // CH3 + wdot[39] += q; // C2H6 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 5 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3 * dcdc_fac; + dqdc[26] = 2 * dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac + k_f * 2.000000 * sc[28]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac - k_r; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += -2 * dqdc[k]; + J[62 * k + 39] += dqdc[k]; + } + J[3810] += -2 * dqdT; // dwdot[CH3]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + + // reaction 150: C2H4 + H (+M) <=> C2H5 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.5 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[34]; + k_f = 956.9 * exp(1.463 * logT - (681.858582165395) * invT); + dlnkfdT = 1.463 * invT + (681.858582165395) * invT2; + // pressure-fall-off + k_0 = 1.419e+39 * exp(-6.642 * logT - (2903.05694502743) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -6.642 * invT + (2903.05694502743) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. + 0.569) * exp(-T / 299); + Fcent2 = -0.569 * exp(-T / -9147); + Fcent3 = exp(-152.4 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 299 - Fcent2 / -9147 + Fcent3 * 152.4 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[38]; + Kc = refCinv * exp(g_RT[2] + g_RT[34] - g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[34]) + (h_RT[38]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.5 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[34]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac + k_f * sc[2]; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac - k_r; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 34] -= dqdc[k]; + J[62 * k + 38] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + + // reaction 198: C2H2 + H (+M) <=> C2H3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (1.4 - 1) * sc[7] + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[43]; + k_f = 17100 * exp(1.266 * logT - (1363.21394766499) * invT); + dlnkfdT = 1.266 * invT + (1363.21394766499) * invT2; + // pressure-fall-off + k_0 = 6.346e+31 * exp(-4.664 * logT - (1902.15899674184) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -4.664 * invT + (1902.15899674184) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.788) * exp(-T / -10200); + Fcent2 = 0.788 * exp(-T / 1e-30); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / -10200 - Fcent2 / 1e-30); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[40]; + Kc = refCinv * exp(g_RT[2] - g_RT[40] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[43]) + (h_RT[40]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[40] += q; // C2H3 + wdot[43] -= q; // C2H2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[43]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = 1.4 * dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac - k_r; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac + k_f * sc[2]; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 40] += dqdc[k]; + J[62 * k + 43] -= dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 226: CH3CHO (+M) <=> CH3 + HCO (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[48]; + k_f = 2.72e+22 * exp(-1.74 * logT - (43455.2751755666) * invT); + dlnkfdT = -1.74 * invT + (43455.2751755666) * invT2; + // pressure-fall-off + k_0 = 1.144e+59 * exp(-11.3 * logT - (48264.7684589952) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -11.3 * invT + (48264.7684589952) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.183) * exp(-T / 462); + Fcent2 = 0.183 * exp(-T / 167730); + Fcent3 = exp(-1580000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 462 - Fcent2 / 167730 + Fcent3 * 1580000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28] * sc[32]; + Kc = refC * exp(-g_RT[28] - g_RT[32] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[48]) + (h_RT[28] + h_RT[32]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] += q; // CH3 + wdot[32] += q; // HCO + wdot[48] -= q; // CH3CHO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[32]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac - k_r * sc[28]; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac + k_f; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += dqdc[k]; + J[62 * k + 32] += dqdc[k]; + J[62 * k + 48] -= dqdc[k]; + } + J[3810] += dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 245: CH2 + CO (+M) <=> CH2CO (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[26] * sc[31]; + k_f = 810000 * exp(0.5 * logT - (2269.50716277929) * invT); + dlnkfdT = 0.5 * invT + (2269.50716277929) * invT2; + // pressure-fall-off + k_0 = 2.69e+33 * exp(-5.11 * logT - (3570.32224388449) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -5.11 * invT + (3570.32224388449) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.5907) * exp(-T / 275); + Fcent2 = 0.5907 * exp(-T / 1226); + Fcent3 = exp(-5185 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 275 - Fcent2 / 1226 + Fcent3 * 5185 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[42]; + Kc = refCinv * exp(g_RT[26] + g_RT[31] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[26] + h_RT[31]) + (h_RT[42]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[26] -= q; // CO + wdot[31] -= q; // CH2 + wdot[42] += q; // CH2CO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac + k_f * sc[31]; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac + k_f * sc[26]; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac - k_r; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 26] -= dqdc[k]; + J[62 * k + 31] -= dqdc[k]; + J[62 * k + 42] += dqdc[k]; + } + J[3808] -= dqdT; // dwdot[CO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 270: C2H5O (+M) <=> CH2O + CH3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[47]; + k_f = 63000000000 * exp(0.93 * logT - (8603.9985519291) * invT); + dlnkfdT = 0.93 * invT + (8603.9985519291) * invT2; + // pressure-fall-off + k_0 = 4.7e+25 * exp(-3 * logT - (8319.17791908363) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3 * invT + (8319.17791908363) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.426) * exp(-T / 0.3); + Fcent2 = 0.426 * exp(-T / 2278); + Fcent3 = exp(-100000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 0.3 - Fcent2 / 2278 + Fcent3 * 100000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28] * sc[33]; + Kc = refC * exp(-g_RT[28] - g_RT[33] + g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[47]) + (h_RT[28] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] += q; // CH3 + wdot[33] += q; // CH2O + wdot[47] -= q; // C2H5O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[33]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac - k_r * sc[28]; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac + k_f; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += dqdc[k]; + J[62 * k + 33] += dqdc[k]; + J[62 * k + 47] -= dqdc[k]; + } + J[3810] += dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + + // reaction 273: C3H8 (+M) <=> C2H5 + CH3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + (3 - 1) * sc[1] + (9 - 1) * sc[5] + + (1.5 - 1) * sc[7] + (2.9 - 1) * sc[25] + (2.2 - 1) * sc[26] + + (2.9 - 1) * sc[27] + (4.3 - 1) * sc[39]; + // forward + phi_f = sc[50]; + k_f = 1.29e+37 * exp(-5.84 * logT - (49003.2389160636) * invT); + dlnkfdT = -5.84 * invT + (49003.2389160636) * invT2; + // pressure-fall-off + k_0 = 5.64e+74 * exp(-15.74 * logT - (49674.5299482471) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -15.74 * invT + (49674.5299482471) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.31) * exp(-T / 50); + Fcent2 = 0.31 * exp(-T / 3000); + Fcent3 = exp(-9000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 50 - Fcent2 / 3000 + Fcent3 * 9000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28] * sc[38]; + Kc = refC * exp(-g_RT[28] - g_RT[38] + g_RT[50]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[50]) + (h_RT[28] + h_RT[38]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] += q; // CH3 + wdot[38] += q; // C2H5 + wdot[50] -= q; // C3H8 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 3 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 9 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = 1.5 * dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2.9 * dcdc_fac; + dqdc[26] = 2.2 * dcdc_fac; + dqdc[27] = 2.9 * dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[38]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac - k_r * sc[28]; + dqdc[39] = 4.3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac + k_f; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += dqdc[k]; + J[62 * k + 38] += dqdc[k]; + J[62 * k + 50] -= dqdc[k]; + } + J[3810] += dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + + // reaction 274: H + NC3H7 (+M) <=> C3H8 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (6 - 1) * sc[5] + (0.7 - 1) * sc[8] + sc[25] + + (1.5 - 1) * sc[26] + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[51]; + k_f = 36000000; + dlnkfdT = 0.0; + // pressure-fall-off + k_0 = 3.01e+48 * exp(-9.32 * logT - (2935.56474163841) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -9.32 * invT + (2935.56474163841) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.498) * exp(-T / 1314); + Fcent2 = 0.498 * exp(-T / 1314); + Fcent3 = exp(-50000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 1314 - Fcent2 / 1314 + Fcent3 * 50000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[50]; + Kc = refCinv * exp(g_RT[2] - g_RT[50] + g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[51]) + (h_RT[50]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[50] += q; // C3H8 + wdot[51] -= q; // NC3H7 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[51]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac - k_r; + dqdc[51] = dcdc_fac + k_f * sc[2]; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 50] += dqdc[k]; + J[62 * k + 51] -= dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + + // reaction 387: 2 NH2 (+M) <=> N2H4 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = + mixture + (0.69 - 1) * sc[6] + (0.59 - 1) * sc[8] + (4.87 - 1) * sc[11]; + // forward + phi_f = (sc[12] * sc[12]); + k_f = 562000000 * exp(-0.414 * logT - (33.0110132767896) * invT); + dlnkfdT = -0.414 * invT + (33.0110132767896) * invT2; + // pressure-fall-off + k_0 = 4.13e+28 * exp(-3.41 * logT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3.41 * invT; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.13) * exp(-T / 1e-30); + Fcent2 = 0.13 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1e-30 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[24]; + Kc = refCinv * exp(2.000000 * g_RT[12] - g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[12]) + (h_RT[24]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[12] -= 2 * q; // NH2 + wdot[24] += q; // N2H4 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = 0.69 * dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.59 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = 4.87 * dcdc_fac; + dqdc[12] = dcdc_fac + k_f * 2.000000 * sc[12]; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac - k_r; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 12] += -2 * dqdc[k]; + J[62 * k + 24] += dqdc[k]; + } + J[3794] += -2 * dqdT; // dwdot[NH2]/dT + J[3806] += dqdT; // dwdot[N2H4]/dT + + // reaction 399: N2H3 (+M) <=> NH + NH2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (3 - 1) * sc[1] + (3 - 1) * sc[11]; + // forward + phi_f = sc[23]; + k_f = 14790000000000 * exp(-0.179 * logT - (44659.4726568373) * invT); + dlnkfdT = -0.179 * invT + (44659.4726568373) * invT2; + // pressure-fall-off + k_0 = 3.344e+42 * exp(-6.531 * logT - (63511.4786078795) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -6.531 * invT + (63511.4786078795) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.606) * exp(-T / 115583); + Fcent2 = 0.606 * exp(-T / 9186); + Fcent3 = exp(-9792.2 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 115583 - Fcent2 / 9186 + Fcent3 * 9792.2 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[12] * sc[15]; + Kc = refC * exp(-g_RT[12] - g_RT[15] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[23]) + (h_RT[12] + h_RT[15]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[12] += q; // NH2 + wdot[15] += q; // NH + wdot[23] -= q; // N2H3 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = 3 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = 3 * dcdc_fac; + dqdc[12] = dcdc_fac - k_r * sc[15]; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac - k_r * sc[12]; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac + k_f; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 12] += dqdc[k]; + J[62 * k + 15] += dqdc[k]; + J[62 * k + 23] -= dqdc[k]; + } + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 431: NO + O (+M) <=> NO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (10 - 1) * sc[5] + (0.8 - 1) * sc[6] + (0.6 - 1) * sc[8] + + (6.2 - 1) * sc[13] + (1.8 - 1) * sc[18] + (4.4 - 1) * sc[21] + + (6 - 1) * sc[25]; + // forward + phi_f = sc[3] * sc[18]; + k_f = 1300000000 * exp(-0.75 * logT); + dlnkfdT = -0.75 * invT; + // pressure-fall-off + k_0 = 9.44e+24 * exp(-2.87 * logT - (780.48904866312) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.87 * invT + (780.48904866312) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.962) * exp(-T / 10); + Fcent2 = 0.962 * exp(-T / 7962); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 10 - Fcent2 / 7962); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[13]; + Kc = refCinv * exp(g_RT[3] - g_RT[13] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[18]) + (h_RT[13]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[3] -= q; // O + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac + k_f * sc[18]; + dqdc[4] = dcdc_fac; + dqdc[5] = 10 * dcdc_fac; + dqdc[6] = 0.8 * dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.6 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = 6.2 * dcdc_fac - k_r; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = 1.8 * dcdc_fac + k_f * sc[3]; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = 4.4 * dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 6 * dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 13] += dqdc[k]; + J[62 * k + 18] -= dqdc[k]; + } + J[3785] -= dqdT; // dwdot[O]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 493: CH3NO2 (+M) <=> CH3 + NO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (12 - 1) * sc[5] + (0.9 - 1) * sc[6] + + (0.7 - 1) * sc[8] + (3.6 - 1) * sc[25] + (1.75 - 1) * sc[26]; + // forward + phi_f = sc[53]; + k_f = 2.14e+16 * exp(-(29941.3916153808) * invT); + dlnkfdT = (29941.3916153808) * invT2; + // pressure-fall-off + k_0 = 1.992e+61 * exp(-12.662 * logT - (35673.0294388966) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -12.662 * invT + (35673.0294388966) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.68) * exp(-T / 1e-06); + Fcent2 = 0.68 * exp(-T / 1500); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 1e-06 - Fcent2 / 1500); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[13] * sc[28]; + Kc = refC * exp(-g_RT[13] - g_RT[28] + g_RT[53]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[53]) + (h_RT[13] + h_RT[28]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[13] += q; // NO2 + wdot[28] += q; // CH3 + wdot[53] -= q; // CH3NO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 12 * dcdc_fac; + dqdc[6] = 0.9 * dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac - k_r * sc[28]; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3.6 * dcdc_fac; + dqdc[26] = 1.75 * dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[13]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac + k_f; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 13] += dqdc[k]; + J[62 * k + 28] += dqdc[k]; + J[62 * k + 53] -= dqdc[k]; + } + J[3795] += dqdT; // dwdot[NO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3835] -= dqdT; // dwdot[CH3NO2]/dT + + // reaction 30: CO + O (+M) <=> CO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (12 - 1) * sc[5] + + (0.7 - 1) * sc[8] + (3.6 - 1) * sc[25] + (1.75 - 1) * sc[26]; + // forward + phi_f = sc[3] * sc[26]; + k_f = 13620 * exp(-(1199.66853127845) * invT); + dlnkfdT = (1199.66853127845) * invT2; + // pressure-fall-off + k_0 = 1.173e+24 * exp(-2.79 * logT - (2108.98104638758) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.79 * invT + (2108.98104638758) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Lindemann form + F = 1.0; + // dlogFdlogPr is 0.0 and unused + dlogFdT = 0.0; + // reverse + phi_r = sc[25]; + Kc = refCinv * exp(g_RT[3] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[26]) + (h_RT[25]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[3] -= q; // O + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac + k_f * sc[26]; + dqdc[4] = dcdc_fac; + dqdc[5] = 12 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3.6 * dcdc_fac - k_r; + dqdc[26] = 1.75 * dcdc_fac + k_f * sc[3]; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 25] += dqdc[k]; + J[62 * k + 26] -= dqdc[k]; + } + J[3785] -= dqdT; // dwdot[O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 438: N2O (+M) <=> N2 + O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (12 - 1) * sc[5] + (1.4 - 1) * sc[6] + (1.7 - 1) * sc[7] + + (3 - 1) * sc[18] + (3.5 - 1) * sc[21]; + // forward + phi_f = sc[21]; + k_f = 169000000000 * exp(-(29011.9504336395) * invT); + dlnkfdT = (29011.9504336395) * invT2; + // pressure-fall-off + k_0 = 1.04e+15 * exp(-(30097.3887817803) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = (30097.3887817803) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Lindemann form + F = 1.0; + // dlogFdlogPr is 0.0 and unused + dlogFdT = 0.0; + // reverse + phi_r = sc[3] * sc[7]; + Kc = refC * exp(-g_RT[3] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[21]) + (h_RT[3] + h_RT[7]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[3] += q; // O + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = 0.0; + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac - k_r * sc[7]; + dqdc[4] = dcdc_fac; + dqdc[5] = 12 * dcdc_fac; + dqdc[6] = 1.4 * dcdc_fac; + dqdc[7] = 1.7 * dcdc_fac - k_r * sc[3]; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = 3 * dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = 3.5 * dcdc_fac + k_f; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] += dqdc[k]; + J[62 * k + 7] += dqdc[k]; + J[62 * k + 21] -= dqdc[k]; + } + J[3785] += dqdT; // dwdot[O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 0: H2 + M <=> 2 H + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.83 - 1) * sc[0] + (2.5 - 1) * sc[1] + (12 - 1) * sc[5] + + (0 - 1) * sc[6] + (3.8 - 1) * sc[25] + (1.9 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[1]; + k_f = 45770000000000 * exp(-1.4 * logT - (52535.8199100127) * invT); + dlnkfdT = -1.4 * invT + (52535.8199100127) * invT2; + // reverse + phi_r = (sc[2] * sc[2]); + Kc = refC * exp(g_RT[1] - 2.000000 * g_RT[2]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1]) + (2.000000 * h_RT[2]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += 2 * q; // H + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = 0.83 * q_nocor; + dqdc[1] = 2.5 * q_nocor + k_f; + dqdc[2] = q_nocor - k_r * 2.000000 * sc[2]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 12 * q_nocor; + dqdc[6] = 0.0; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 3.8 * q_nocor; + dqdc[26] = 1.9 * q_nocor; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 1] -= dqdc[k]; + J[62 * k + 2] += 2 * dqdc[k]; + } + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + + // reaction 4: 2 H + O2 <=> H2 + O2 + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[2] * sc[2]) * sc[6]; + k_f = 88000000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = sc[1] * sc[6]; + Kc = refCinv * exp(-g_RT[1] + 2.000000 * g_RT[2]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(2.000000 * h_RT[2] + h_RT[6]) + (h_RT[1] + h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= 2 * q; // H + // d()/d[H2] + dqdci = -k_r * sc[6]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] += -2 * dqdci; // dwdot[H]/d[H2] + // d()/d[H] + dqdci = +k_f * 2.000000 * sc[2] * sc[6]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] += -2 * dqdci; // dwdot[H]/d[H] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[2] - k_r * sc[1]; + J[373] += dqdci; // dwdot[H2]/d[O2] + J[374] += -2 * dqdci; // dwdot[H]/d[O2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] += -2 * dqdT; // dwdot[H]/dT + + // reaction 6: H + O + O2 <=> OH + O2 + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[3] * sc[6]; + k_f = 73500000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = sc[4] * sc[6]; + Kc = refCinv * exp(g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[3] + h_RT[6]) + (h_RT[4] + h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // d()/d[H] + dqdci = +k_f * sc[3] * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[2] * sc[6]; + J[188] -= dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[6]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[3] - k_r * sc[4]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[375] -= dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 7: H + OH + O2 <=> H2O + O2 + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[4] * sc[6]; + k_f = 25600000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = sc[5] * sc[6]; + Kc = refCinv * exp(g_RT[2] + g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[4] + h_RT[6]) + (h_RT[5] + h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + // d()/d[H] + dqdci = +k_f * sc[4] * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[2] * sc[6]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[6]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[4] - k_r * sc[5]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 8: 2 O + M <=> O2 + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.83 - 1) * sc[0] + (2.5 - 1) * sc[1] + (12 - 1) * sc[5] + + (0.83 - 1) * sc[8] + (3.8 - 1) * sc[25] + (1.9 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = (sc[3] * sc[3]); + k_f = 6165 * exp(-0.5 * logT); + dlnkfdT = -0.5 * invT; + // reverse + phi_r = sc[6]; + Kc = refCinv * exp(2.000000 * g_RT[3] - g_RT[6]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[3]) + (h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= 2 * q; // O + wdot[6] += q; // O2 + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = 0.83 * q_nocor; + dqdc[1] = 2.5 * q_nocor; + dqdc[2] = q_nocor; + dqdc[3] = q_nocor + k_f * 2.000000 * sc[3]; + dqdc[4] = q_nocor; + dqdc[5] = 12 * q_nocor; + dqdc[6] = q_nocor - k_r; + dqdc[7] = q_nocor; + dqdc[8] = 0.83 * q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 3.8 * q_nocor; + dqdc[26] = 1.9 * q_nocor; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] += -2 * dqdc[k]; + J[62 * k + 6] += dqdc[k]; + } + J[3785] += -2 * dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + + // reaction 12: H + O + M <=> OH + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.75 - 1) * sc[0] + (2.5 - 1) * sc[1] + (12 - 1) * sc[5] + + (0 - 1) * sc[6] + (0.75 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[3]; + k_f = 4714000 * exp(-1 * logT); + dlnkfdT = -1 * invT; + // reverse + phi_r = sc[4]; + Kc = refCinv * exp(g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[3]) + (h_RT[4]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = 0.75 * q_nocor; + dqdc[1] = 2.5 * q_nocor; + dqdc[2] = q_nocor + k_f * sc[3]; + dqdc[3] = q_nocor + k_f * sc[2]; + dqdc[4] = q_nocor - k_r; + dqdc[5] = 12 * q_nocor; + dqdc[6] = 0.0; + dqdc[7] = q_nocor; + dqdc[8] = 0.75 * q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 2 * q_nocor; + dqdc[26] = 1.5 * q_nocor; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 4] += dqdc[k]; + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 29: H + O2 + AR <=> HO2 + AR + // forward + phi_f = sc[2] * sc[6] * sc[8]; + k_f = 6885210 * exp(-1.1925 * logT - (30.869172182125) * invT); + dlnkfdT = -1.1925 * invT + (30.869172182125) * invT2; + // reverse + phi_r = sc[8] * sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[6] + h_RT[8]) + (h_RT[8] + h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // d()/d[H] + dqdci = +k_f * sc[6] * sc[8]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[8]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + // d()/d[AR] + dqdci = +k_f * sc[2] * sc[6] - k_r * sc[10]; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[502] -= dqdci; // dwdot[O2]/d[AR] + J[506] += dqdci; // dwdot[HO2]/d[AR] + // d()/d[HO2] + dqdci = -k_r * sc[8]; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 124: CH2O + H => CO + H2 + H + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[33]; + k_f = 19.4 * exp(2.192 * logT - (5907.91462154715) * invT); + dlnkfdT = 2.192 * invT + (5907.91462154715) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[1] += q; // H2 + wdot[26] += q; // CO + wdot[33] -= q; // CH2O + // d()/d[H] + dqdci = +k_f * sc[33]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[157] -= dqdci; // dwdot[CH2O]/d[H] + // d()/d[CH2O] + dqdci = +k_f * sc[2]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 125: HCO + M <=> CO + H + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (6 - 1) * sc[5] + sc[25] + (1.5 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[32]; + k_f = 475000 * exp(0.66 * logT - (7482.83182051618) * invT); + dlnkfdT = 0.66 * invT + (7482.83182051618) * invT2; + // reverse + phi_r = sc[2] * sc[26]; + Kc = refC * exp(-g_RT[2] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32]) + (h_RT[2] + h_RT[26]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = 2 * q_nocor; + dqdc[2] = q_nocor - k_r * sc[26]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 6 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 2 * q_nocor; + dqdc[26] = 1.5 * q_nocor - k_r * sc[2]; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor + k_f; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 26] += dqdc[k]; + J[62 * k + 32] -= dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 334: NH3 + M <=> H + NH2 + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[11]; + k_f = 28600000000 * exp(-(47035.6617527671) * invT); + dlnkfdT = (47035.6617527671) * invT2; + // reverse + phi_r = sc[2] * sc[12]; + Kc = refC * exp(-g_RT[2] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11]) + (h_RT[2] + h_RT[12]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[12]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor + k_f; + dqdc[12] = q_nocor - k_r * sc[2]; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 11] -= dqdc[k]; + J[62 * k + 12] += dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 341: NH2 + M <=> H + NH + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[12]; + k_f = 1200000000 * exp(-(38245.8756078229) * invT); + dlnkfdT = (38245.8756078229) * invT2; + // reverse + phi_r = sc[2] * sc[15]; + Kc = refC * exp(-g_RT[2] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12]) + (h_RT[2] + h_RT[15]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[15]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor + k_f; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor - k_r * sc[2]; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 12] -= dqdc[k]; + J[62 * k + 15] += dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 365: NH + M <=> H + N + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[15]; + k_f = 180000000 * exp(-(37620.4779355608) * invT); + dlnkfdT = (37620.4779355608) * invT2; + // reverse + phi_r = sc[2] * sc[16]; + Kc = refC * exp(-g_RT[2] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15]) + (h_RT[2] + h_RT[16]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[15] -= q; // NH + wdot[16] += q; // N + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[16]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor + k_f; + dqdc[16] = q_nocor - k_r * sc[2]; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 15] -= dqdc[k]; + J[62 * k + 16] += dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 382: N2 + M <=> 2 N + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (16.25 - 1) * sc[5]; + // forward + phi_f = sc[7]; + k_f = 1890000000000 * exp(-0.85 * logT - (113198.588972772) * invT); + dlnkfdT = -0.85 * invT + (113198.588972772) * invT2; + // reverse + phi_r = (sc[16] * sc[16]); + Kc = refC * exp(g_RT[7] - 2.000000 * g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[7]) + (2.000000 * h_RT[16]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] -= q; // N2 + wdot[16] += 2 * q; // N + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 16.25 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor + k_f; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor - k_r * 2.000000 * sc[16]; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 7] -= dqdc[k]; + J[62 * k + 16] += 2 * dqdc[k]; + } + J[3789] -= dqdT; // dwdot[N2]/dT + J[3798] += 2 * dqdT; // dwdot[N]/dT + + // reaction 400: N2H3 + M <=> H + N2H2 + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[23]; + k_f = 3.54e+38 * exp(-7.9298 * logT - (34249.5301346682) * invT); + dlnkfdT = -7.9298 * invT + (34249.5301346682) * invT2; + // reverse + phi_r = sc[2] * sc[22]; + Kc = refC * exp(-g_RT[2] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[23]) + (h_RT[2] + h_RT[22]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[22]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor - k_r * sc[2]; + dqdc[23] = q_nocor + k_f; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 22] += dqdc[k]; + J[62 * k + 23] -= dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 411: N2H2 + M <=> H + NNH + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (7 - 1) * sc[5]; + // forward + phi_f = sc[22]; + k_f = 1.41e+37 * exp(-7.6036 * logT - (37623.2456272228) * invT); + dlnkfdT = -7.6036 * invT + (37623.2456272228) * invT2; + // reverse + phi_r = sc[2] * sc[20]; + Kc = refC * exp(-g_RT[2] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[22]) + (h_RT[2] + h_RT[20]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[20]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 7 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor - k_r * sc[2]; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor + k_f; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 20] += dqdc[k]; + J[62 * k + 22] -= dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 429: N + O + M <=> NO + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (16.25 - 1) * sc[5]; + // forward + phi_f = sc[3] * sc[16]; + k_f = 760 * exp(-0.1 * logT - (-890.693498474354) * invT); + dlnkfdT = -0.1 * invT + (-890.693498474354) * invT2; + // reverse + phi_r = sc[18]; + Kc = refCinv * exp(g_RT[3] + g_RT[16] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[16]) + (h_RT[18]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[16] -= q; // N + wdot[18] += q; // NO + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor; + dqdc[3] = q_nocor + k_f * sc[16]; + dqdc[4] = q_nocor; + dqdc[5] = 16.25 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor + k_f * sc[3]; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor - k_r; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 16] -= dqdc[k]; + J[62 * k + 18] += dqdc[k]; + } + J[3785] -= dqdT; // dwdot[O]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 456: H2NO + M <=> H + HNO + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (10 - 1) * sc[5]; + // forward + phi_f = sc[19]; + k_f = 2.8e+18 * exp(-2.83 * logT - (32666.3098607134) * invT); + dlnkfdT = -2.83 * invT + (32666.3098607134) * invT2; + // reverse + phi_r = sc[2] * sc[17]; + Kc = refC * exp(-g_RT[2] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[19]) + (h_RT[2] + h_RT[17]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // for convenience + k_f *= alpha; + k_r *= alpha; + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[17]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 10 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor - k_r * sc[2]; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor + k_f; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 17] += dqdc[k]; + J[62 * k + 19] -= dqdc[k]; + } + J[3784] += dqdT; // dwdot[H]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 1: H2 + O <=> H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[3]; + k_f = 124 * exp(1.686 * logT - (4042.33947640931) * invT); + dlnkfdT = 1.686 * invT + (4042.33947640931) * invT2; + // reverse + phi_r = sc[2] * sc[4]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[3]) + (h_RT[2] + h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // d()/d[H2] + dqdci = +k_f * sc[3]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[4]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[1]; + J[187] -= dqdci; // dwdot[H2]/d[O] + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[2]; + J[249] -= dqdci; // dwdot[H2]/d[OH] + J[250] += dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 2: H2 + O <=> H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[3]; + k_f = 43800000000 * exp(-0.34 * logT - (17916.0229526454) * invT); + dlnkfdT = -0.34 * invT + (17916.0229526454) * invT2; + // reverse + phi_r = sc[2] * sc[4]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[3]) + (h_RT[2] + h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // d()/d[H2] + dqdci = +k_f * sc[3]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[4]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[1]; + J[187] -= dqdci; // dwdot[H2]/d[O] + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[2]; + J[249] -= dqdci; // dwdot[H2]/d[OH] + J[250] += dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 3: H2 + OH <=> H + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[4]; + k_f = 220 * exp(1.51 * logT - (1726.03316371019) * invT); + dlnkfdT = 1.51 * invT + (1726.03316371019) * invT2; + // reverse + phi_r = sc[2] * sc[5]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[4]) + (h_RT[2] + h_RT[5])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + // d()/d[H2] + dqdci = +k_f * sc[4]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[67] += dqdci; // dwdot[H2O]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[5]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[1]; + J[249] -= dqdci; // dwdot[H2]/d[OH] + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[2]; + J[311] -= dqdci; // dwdot[H2]/d[H2O] + J[312] += dqdci; // dwdot[H]/d[H2O] + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 5: 2 H + O2 <=> 2 OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[2] * sc[2]) * sc[6]; + k_f = 40000000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = (sc[4] * sc[4]); + Kc = refCinv * exp(2.000000 * g_RT[2] - 2.000000 * g_RT[4] + g_RT[6]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(2.000000 * h_RT[2] + h_RT[6]) + (2.000000 * h_RT[4]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= 2 * q; // H + wdot[4] += 2 * q; // OH + wdot[6] -= q; // O2 + // d()/d[H] + dqdci = +k_f * 2.000000 * sc[2] * sc[6]; + J[126] += -2 * dqdci; // dwdot[H]/d[H] + J[128] += 2 * dqdci; // dwdot[OH]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4]; + J[250] += -2 * dqdci; // dwdot[H]/d[OH] + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[2]; + J[374] += -2 * dqdci; // dwdot[H]/d[O2] + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + // d()/dT + J[3784] += -2 * dqdT; // dwdot[H]/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + + // reaction 9: H + O2 <=> O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[6]; + k_f = 104000000 * exp(-(7692.16995349094) * invT); + dlnkfdT = (7692.16995349094) * invT2; + // reverse + phi_r = sc[3] * sc[4]; + Kc = exp(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[6]) + (h_RT[3] + h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[3] += q; // O + wdot[4] += q; // OH + wdot[6] -= q; // O2 + // d()/d[H] + dqdci = +k_f * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[127] += dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + // d()/d[O] + dqdci = -k_r * sc[4]; + J[188] -= dqdci; // dwdot[H]/d[O] + J[189] += dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[3]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[251] += dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[2]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[375] += dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + + // reaction 11: 2 OH <=> H2O + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[4] * sc[4]); + k_f = 2.88 * exp(1.79 * logT - (-880.629165158259) * invT); + dlnkfdT = 1.79 * invT + (-880.629165158259) * invT2; + // reverse + phi_r = sc[3] * sc[5]; + Kc = exp(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[4]) + (h_RT[3] + h_RT[5])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[4] -= 2 * q; // OH + wdot[5] += q; // H2O + // d()/d[O] + dqdci = -k_r * sc[5]; + J[189] += dqdci; // dwdot[O]/d[O] + J[190] += -2 * dqdci; // dwdot[OH]/d[O] + J[191] += dqdci; // dwdot[H2O]/d[O] + // d()/d[OH] + dqdci = +k_f * 2.000000 * sc[4]; + J[251] += dqdci; // dwdot[O]/d[OH] + J[252] += -2 * dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[3]; + J[313] += dqdci; // dwdot[O]/d[H2O] + J[314] += -2 * dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3786] += -2 * dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 14: H + H2O2 <=> H2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[9]; + k_f = 24100000 * exp(-(1997.77016324474) * invT); + dlnkfdT = (1997.77016324474) * invT2; + // reverse + phi_r = sc[4] * sc[5]; + Kc = exp(g_RT[2] - g_RT[4] - g_RT[5] + g_RT[9]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[9]) + (h_RT[4] + h_RT[5])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[5] += q; // H2O + wdot[9] -= q; // H2O2 + // d()/d[H] + dqdci = +k_f * sc[9]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[133] -= dqdci; // dwdot[H2O2]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[5]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[4]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[314] += dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + // d()/d[H2O2] + dqdci = +k_f * sc[2]; + J[560] -= dqdci; // dwdot[H]/d[H2O2] + J[562] += dqdci; // dwdot[OH]/d[H2O2] + J[563] += dqdci; // dwdot[H2O]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + + // reaction 15: H + H2O2 <=> H2 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[9]; + k_f = 16500 * exp(1 * logT - (3019.29999482832) * invT); + dlnkfdT = 1 * invT + (3019.29999482832) * invT2; + // reverse + phi_r = sc[1] * sc[10]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[9]) + (h_RT[1] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[H2] + dqdci = -k_r * sc[10]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[71] -= dqdci; // dwdot[H2O2]/d[H2] + J[72] += dqdci; // dwdot[HO2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[9]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[133] -= dqdci; // dwdot[H2O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[H2O2] + dqdci = +k_f * sc[2]; + J[559] += dqdci; // dwdot[H2]/d[H2O2] + J[560] -= dqdci; // dwdot[H]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[1]; + J[621] += dqdci; // dwdot[H2]/d[HO2] + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 16: H2O2 + O <=> HO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[9]; + k_f = 9.55 * exp(2 * logT - (1997.77016324474) * invT); + dlnkfdT = 2 * invT + (1997.77016324474) * invT2; + // reverse + phi_r = sc[4] * sc[10]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[9]) + (h_RT[4] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[O] + dqdci = +k_f * sc[9]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[195] -= dqdci; // dwdot[H2O2]/d[O] + J[196] += dqdci; // dwdot[HO2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[10]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O2] + dqdci = +k_f * sc[3]; + J[561] -= dqdci; // dwdot[O]/d[H2O2] + J[562] += dqdci; // dwdot[OH]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[4]; + J[623] -= dqdci; // dwdot[O]/d[HO2] + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 17: H2O2 + OH <=> H2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[9]; + k_f = 1740000 * exp(-(160.022899725901) * invT); + dlnkfdT = (160.022899725901) * invT2; + // reverse + phi_r = sc[5] * sc[10]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[9]) + (h_RT[5] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[9]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[10]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + J[320] += dqdci; // dwdot[HO2]/d[H2O] + // d()/d[H2O2] + dqdci = +k_f * sc[4]; + J[562] -= dqdci; // dwdot[OH]/d[H2O2] + J[563] += dqdci; // dwdot[H2O]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[5]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 18: H2O2 + OH <=> H2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[9]; + k_f = 75900000 * exp(-(3657.88194373451) * invT); + dlnkfdT = (3657.88194373451) * invT2; + // reverse + phi_r = sc[5] * sc[10]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[9]) + (h_RT[5] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[9]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[10]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + J[320] += dqdci; // dwdot[HO2]/d[H2O] + // d()/d[H2O2] + dqdci = +k_f * sc[4]; + J[562] -= dqdci; // dwdot[OH]/d[H2O2] + J[563] += dqdci; // dwdot[H2O]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[5]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 19: H + HO2 <=> H2 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[10]; + k_f = 2.8 * exp(2.09 * logT - (-730.167382082648) * invT); + dlnkfdT = 2.09 * invT + (-730.167382082648) * invT2; + // reverse + phi_r = sc[1] * sc[6]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[10]) + (h_RT[1] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[H2] + dqdci = -k_r * sc[6]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[68] += dqdci; // dwdot[O2]/d[H2] + J[72] -= dqdci; // dwdot[HO2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[10]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] += dqdci; // dwdot[O2]/d[H] + J[134] -= dqdci; // dwdot[HO2]/d[H] + // d()/d[O2] + dqdci = -k_r * sc[1]; + J[373] += dqdci; // dwdot[H2]/d[O2] + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[2]; + J[621] += dqdci; // dwdot[H2]/d[HO2] + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 20: H + HO2 <=> 2 OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[10]; + k_f = 70790000 * exp(-(148.448916412392) * invT); + dlnkfdT = (148.448916412392) * invT2; + // reverse + phi_r = (sc[4] * sc[4]); + Kc = exp(g_RT[2] - 2.000000 * g_RT[4] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[10]) + (2.000000 * h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += 2 * q; // OH + wdot[10] -= q; // HO2 + // d()/d[H] + dqdci = +k_f * sc[10]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += 2 * dqdci; // dwdot[OH]/d[H] + J[134] -= dqdci; // dwdot[HO2]/d[H] + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[2]; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[624] += 2 * dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 21: HO2 + O <=> O2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[10]; + k_f = 32500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[6]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[10]) + (h_RT[4] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[O] + dqdci = +k_f * sc[10]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[196] -= dqdci; // dwdot[HO2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[6]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[O2] + dqdci = -k_r * sc[4]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[3]; + J[623] -= dqdci; // dwdot[O]/d[HO2] + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 22: HO2 + OH <=> H2O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[10]; + k_f = 193000000000000 * exp(-2.49 * logT - (293.999304829749) * invT); + dlnkfdT = -2.49 * invT + (293.999304829749) * invT2; + // reverse + phi_r = sc[5] * sc[6]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[10]) + (h_RT[5] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[10]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[6]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[316] += dqdci; // dwdot[O2]/d[H2O] + J[320] -= dqdci; // dwdot[HO2]/d[H2O] + // d()/d[O2] + dqdci = -k_r * sc[5]; + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[4]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 23: HO2 + OH <=> H2O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[10]; + k_f = 1210 * exp(1.24 * logT - (-657.996047872935) * invT); + dlnkfdT = 1.24 * invT + (-657.996047872935) * invT2; + // reverse + phi_r = sc[5] * sc[6]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[10]) + (h_RT[5] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[10]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[6]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[316] += dqdci; // dwdot[O2]/d[H2O] + J[320] -= dqdci; // dwdot[HO2]/d[H2O] + // d()/d[O2] + dqdci = -k_r * sc[5]; + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[4]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 24: 2 HO2 <=> H2O2 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[10] * sc[10]); + k_f = 1.93e-08 * exp(4.12 * logT - (-2495.95466239141) * invT); + dlnkfdT = 4.12 * invT + (-2495.95466239141) * invT2; + // reverse + phi_r = sc[6] * sc[9]; + Kc = exp(-g_RT[6] - g_RT[9] + 2.000000 * g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[10]) + (h_RT[6] + h_RT[9])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[9] += q; // H2O2 + wdot[10] -= 2 * q; // HO2 + // d()/d[O2] + dqdci = -k_r * sc[9]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[381] += dqdci; // dwdot[H2O2]/d[O2] + J[382] += -2 * dqdci; // dwdot[HO2]/d[O2] + // d()/d[H2O2] + dqdci = -k_r * sc[6]; + J[564] += dqdci; // dwdot[O2]/d[H2O2] + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += -2 * dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * 2.000000 * sc[10]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] += -2 * dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] += -2 * dqdT; // dwdot[HO2]/dT + + // reaction 25: 2 HO2 <=> O2 + 2 OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[10] * sc[10]); + k_f = 641000000000 * exp(-1.54 * logT - (4297.47032597231) * invT); + dlnkfdT = -1.54 * invT + (4297.47032597231) * invT2; + // reverse + phi_r = (sc[4] * sc[4]) * sc[6]; + Kc = refC * exp(-2.000000 * g_RT[4] - g_RT[6] + 2.000000 * g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(2.000000 * h_RT[10]) + (2.000000 * h_RT[4] + h_RT[6]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += 2 * q; // OH + wdot[6] += q; // O2 + wdot[10] -= 2 * q; // HO2 + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4] * sc[6]; + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] += -2 * dqdci; // dwdot[HO2]/d[OH] + // d()/d[O2] + dqdci = -k_r * sc[4] * sc[4]; + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] += -2 * dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * 2.000000 * sc[10]; + J[624] += 2 * dqdci; // dwdot[OH]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] += -2 * dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] += -2 * dqdT; // dwdot[HO2]/dT + + // reaction 31: CO + OH <=> CO2 + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[26]; + k_f = 0.750086818110789 * + exp(1.74783886292387 * logT - (-366.128076728112) * invT); + dlnkfdT = 1.74783886292387 * invT + (-366.128076728112) * invT2; + // reverse + phi_r = sc[2] * sc[25]; + Kc = exp(-g_RT[2] + g_RT[4] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[26]) + (h_RT[2] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[H] + dqdci = -k_r * sc[25]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[149] += dqdci; // dwdot[CO2]/d[H] + J[150] -= dqdci; // dwdot[CO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[26]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[274] -= dqdci; // dwdot[CO]/d[OH] + // d()/d[CO2] + dqdci = -k_r * sc[2]; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1554] -= dqdci; // dwdot[OH]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[4]; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 32: CO + HO2 <=> CO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[26]; + k_f = 0.00835 * exp(2.55 * logT - (8333.26798572616) * invT); + dlnkfdT = 2.55 * invT + (8333.26798572616) * invT2; + // reverse + phi_r = sc[4] * sc[25]; + Kc = exp(-g_RT[4] + g_RT[10] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[26]) + (h_RT[4] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[OH] + dqdci = -k_r * sc[25]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[274] -= dqdci; // dwdot[CO]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[26]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[645] += dqdci; // dwdot[CO2]/d[HO2] + J[646] -= dqdci; // dwdot[CO]/d[HO2] + // d()/d[CO2] + dqdci = -k_r * sc[4]; + J[1554] += dqdci; // dwdot[OH]/d[CO2] + J[1560] -= dqdci; // dwdot[HO2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[10]; + J[1616] += dqdci; // dwdot[OH]/d[CO] + J[1622] -= dqdci; // dwdot[HO2]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 33: CO + O2 <=> CO2 + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[26]; + k_f = 1119000 * exp(-(24003.4349588851) * invT); + dlnkfdT = (24003.4349588851) * invT2; + // reverse + phi_r = sc[3] * sc[25]; + Kc = exp(-g_RT[3] + g_RT[6] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[26]) + (h_RT[3] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[O] + dqdci = -k_r * sc[25]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[212] -= dqdci; // dwdot[CO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[26]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[398] -= dqdci; // dwdot[CO]/d[O2] + // d()/d[CO2] + dqdci = -k_r * sc[3]; + J[1553] += dqdci; // dwdot[O]/d[CO2] + J[1556] -= dqdci; // dwdot[O2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[6]; + J[1615] += dqdci; // dwdot[O]/d[CO] + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 35: CH4 + H <=> CH3 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[27]; + k_f = 0.00408 * exp(3.16 * logT - (4406.16512578613) * invT); + dlnkfdT = 3.16 * invT + (4406.16512578613) * invT2; + // reverse + phi_r = sc[1] * sc[28]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[27]) + (h_RT[1] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[H2] + dqdci = -k_r * sc[28]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[89] -= dqdci; // dwdot[CH4]/d[H2] + J[90] += dqdci; // dwdot[CH3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[27]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[151] -= dqdci; // dwdot[CH4]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + // d()/d[CH4] + dqdci = +k_f * sc[2]; + J[1675] += dqdci; // dwdot[H2]/d[CH4] + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[1]; + J[1737] += dqdci; // dwdot[H2]/d[CH3] + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 36: CH4 + O <=> CH3 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[27]; + k_f = 4.9 * exp(2.2 * logT - (3819.91771012363) * invT); + dlnkfdT = 2.2 * invT + (3819.91771012363) * invT2; + // reverse + phi_r = sc[4] * sc[28]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[27]) + (h_RT[4] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[O] + dqdci = +k_f * sc[27]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[213] -= dqdci; // dwdot[CH4]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[28]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[275] -= dqdci; // dwdot[CH4]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + // d()/d[CH4] + dqdci = +k_f * sc[3]; + J[1677] -= dqdci; // dwdot[O]/d[CH4] + J[1678] += dqdci; // dwdot[OH]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[4]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 37: CH4 + OH <=> CH3 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[27]; + k_f = 5.65476 * exp(1.9369 * logT - (1336.6793328771) * invT); + dlnkfdT = 1.9369 * invT + (1336.6793328771) * invT2; + // reverse + phi_r = sc[5] * sc[28]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[27]) + (h_RT[5] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[OH] + dqdci = +k_f * sc[27]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[275] -= dqdci; // dwdot[CH4]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[28]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[337] -= dqdci; // dwdot[CH4]/d[H2O] + J[338] += dqdci; // dwdot[CH3]/d[H2O] + // d()/d[CH4] + dqdci = +k_f * sc[4]; + J[1678] -= dqdci; // dwdot[OH]/d[CH4] + J[1679] += dqdci; // dwdot[H2O]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[5]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1741] += dqdci; // dwdot[H2O]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 38: CH4 + HO2 <=> CH3 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[27]; + k_f = 1.12e-05 * exp(3.74 * logT - (10572.0789318914) * invT); + dlnkfdT = 3.74 * invT + (10572.0789318914) * invT2; + // reverse + phi_r = sc[9] * sc[28]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[27]) + (h_RT[9] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[H2O2] + dqdci = -k_r * sc[28]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[585] -= dqdci; // dwdot[CH4]/d[H2O2] + J[586] += dqdci; // dwdot[CH3]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[27]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[647] -= dqdci; // dwdot[CH4]/d[HO2] + J[648] += dqdci; // dwdot[CH3]/d[HO2] + // d()/d[CH4] + dqdci = +k_f * sc[10]; + J[1683] += dqdci; // dwdot[H2O2]/d[CH4] + J[1684] -= dqdci; // dwdot[HO2]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[9]; + J[1745] += dqdci; // dwdot[H2O2]/d[CH3] + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 39: CH3O2 + CH4 <=> CH3 + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[27] * sc[29]; + k_f = 4.45e-09 * exp(4.691 * logT - (9997.90871620817) * invT); + dlnkfdT = 4.691 * invT + (9997.90871620817) * invT2; + // reverse + phi_r = sc[28] * sc[30]; + Kc = exp(g_RT[27] - g_RT[28] + g_RT[29] - g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[27] + h_RT[29]) + (h_RT[28] + h_RT[30])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + // d()/d[CH4] + dqdci = +k_f * sc[29]; + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + J[1703] -= dqdci; // dwdot[CH3O2]/d[CH4] + J[1704] += dqdci; // dwdot[CH3O2H]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[30]; + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1765] -= dqdci; // dwdot[CH3O2]/d[CH3] + J[1766] += dqdci; // dwdot[CH3O2H]/d[CH3] + // d()/d[CH3O2] + dqdci = +k_f * sc[27]; + J[1825] -= dqdci; // dwdot[CH4]/d[CH3O2] + J[1826] += dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[28]; + J[1887] -= dqdci; // dwdot[CH4]/d[CH3O2H] + J[1888] += dqdci; // dwdot[CH3]/d[CH3O2H] + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + + // reaction 40: CH3 + HO2 <=> CH4 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[28]; + k_f = 0.00194633 * exp(2.83 * logT - (-1876.9981634516) * invT); + dlnkfdT = 2.83 * invT + (-1876.9981634516) * invT2; + // reverse + phi_r = sc[6] * sc[27]; + Kc = exp(-g_RT[6] + g_RT[10] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[28]) + (h_RT[6] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[O2] + dqdci = -k_r * sc[27]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[399] += dqdci; // dwdot[CH4]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[28]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[647] += dqdci; // dwdot[CH4]/d[HO2] + J[648] -= dqdci; // dwdot[CH3]/d[HO2] + // d()/d[CH4] + dqdci = -k_r * sc[6]; + J[1680] += dqdci; // dwdot[O2]/d[CH4] + J[1684] -= dqdci; // dwdot[HO2]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[10]; + J[1742] += dqdci; // dwdot[O2]/d[CH3] + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 41: CH2 + CH4 <=> 2 CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[27] * sc[31]; + k_f = 2.46 * exp(2 * logT - (4161.60182620503) * invT); + dlnkfdT = 2 * invT + (4161.60182620503) * invT2; + // reverse + phi_r = (sc[28] * sc[28]); + Kc = exp(g_RT[27] - 2.000000 * g_RT[28] + g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[27] + h_RT[31]) + (2.000000 * h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] -= q; // CH4 + wdot[28] += 2 * q; // CH3 + wdot[31] -= q; // CH2 + // d()/d[CH4] + dqdci = +k_f * sc[31]; + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += 2 * dqdci; // dwdot[CH3]/d[CH4] + J[1705] -= dqdci; // dwdot[CH2]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * 2.000000 * sc[28]; + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += 2 * dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[27]; + J[1949] -= dqdci; // dwdot[CH4]/d[CH2] + J[1950] += 2 * dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += 2 * dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 43: CH2 + O2 => CO2 + 2 H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[31]; + k_f = 4620 * exp(0.993 * logT - (100.643333160944) * invT); + dlnkfdT = 0.993 * invT + (100.643333160944) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[31] -= q; // CH2 + // d()/d[O2] + dqdci = +k_f * sc[31]; + J[374] += 2 * dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[403] -= dqdci; // dwdot[CH2]/d[O2] + // d()/d[CH2] + dqdci = +k_f * sc[6]; + J[1924] += 2 * dqdci; // dwdot[H]/d[CH2] + J[1928] -= dqdci; // dwdot[O2]/d[CH2] + J[1947] += dqdci; // dwdot[CO2]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 44: CH2 + O2 <=> CH2O + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[31]; + k_f = 0.156 * exp(2.42 * logT - (807.15953195077) * invT); + dlnkfdT = 2.42 * invT + (807.15953195077) * invT2; + // reverse + phi_r = sc[3] * sc[33]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[31] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[31]) + (h_RT[3] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[31] -= q; // CH2 + wdot[33] += q; // CH2O + // d()/d[O] + dqdci = -k_r * sc[33]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[217] -= dqdci; // dwdot[CH2]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[31]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[403] -= dqdci; // dwdot[CH2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + // d()/d[CH2] + dqdci = +k_f * sc[6]; + J[1925] += dqdci; // dwdot[O]/d[CH2] + J[1928] -= dqdci; // dwdot[O2]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[3]; + J[2049] += dqdci; // dwdot[O]/d[CH2O] + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2077] -= dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 45: CH2 + O => CO + 2 H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[31]; + k_f = 50000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[3] -= q; // O + wdot[26] += q; // CO + wdot[31] -= q; // CH2 + // d()/d[O] + dqdci = +k_f * sc[31]; + J[188] += 2 * dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[212] += dqdci; // dwdot[CO]/d[O] + J[217] -= dqdci; // dwdot[CH2]/d[O] + // d()/d[CH2] + dqdci = +k_f * sc[3]; + J[1924] += 2 * dqdci; // dwdot[H]/d[CH2] + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 46: CH2 + H2 <=> CH3 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[31]; + k_f = 0.44 * exp(2.39 * logT - (3698.64249366469) * invT); + dlnkfdT = 2.39 * invT + (3698.64249366469) * invT2; + // reverse + phi_r = sc[2] * sc[28]; + Kc = exp(g_RT[1] - g_RT[2] - g_RT[28] + g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[31]) + (h_RT[2] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[28] += q; // CH3 + wdot[31] -= q; // CH2 + // d()/d[H2] + dqdci = +k_f * sc[31]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[90] += dqdci; // dwdot[CH3]/d[H2] + J[93] -= dqdci; // dwdot[CH2]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[28]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[2]; + J[1737] -= dqdci; // dwdot[H2]/d[CH3] + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[1]; + J[1923] -= dqdci; // dwdot[H2]/d[CH2] + J[1924] += dqdci; // dwdot[H]/d[CH2] + J[1950] += dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 47: CH2 + OH <=> CH2O + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[31]; + k_f = 28000000 * exp(0.1228 * logT - (-81.0178831945599) * invT); + dlnkfdT = 0.1228 * invT + (-81.0178831945599) * invT2; + // reverse + phi_r = sc[2] * sc[33]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[31] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[31]) + (h_RT[2] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[31] -= q; // CH2 + wdot[33] += q; // CH2O + // d()/d[H] + dqdci = -k_r * sc[33]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[31]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[279] -= dqdci; // dwdot[CH2]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH2] + dqdci = +k_f * sc[4]; + J[1924] += dqdci; // dwdot[H]/d[CH2] + J[1926] -= dqdci; // dwdot[OH]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[2]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2077] -= dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 48: 2 CH2 => C2H2 + 2 H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[31] * sc[31]); + k_f = 70000000 * exp(0.0022 * logT - (4.02573332643776) * invT); + dlnkfdT = 0.0022 * invT + (4.02573332643776) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[31] -= 2 * q; // CH2 + wdot[43] += q; // C2H2 + // d()/d[CH2] + dqdci = +k_f * 2.000000 * sc[31]; + J[1924] += 2 * dqdci; // dwdot[H]/d[CH2] + J[1953] += -2 * dqdci; // dwdot[CH2]/d[CH2] + J[1965] += dqdci; // dwdot[C2H2]/d[CH2] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3813] += -2 * dqdT; // dwdot[CH2]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 49: 2 CH2 <=> C2H2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[31] * sc[31]); + k_f = 18000000 * exp(0.0022 * logT - (4.02573332643776) * invT); + dlnkfdT = 0.0022 * invT + (4.02573332643776) * invT2; + // reverse + phi_r = sc[1] * sc[43]; + Kc = exp(-g_RT[1] + 2.000000 * g_RT[31] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[31]) + (h_RT[1] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[31] -= 2 * q; // CH2 + wdot[43] += q; // C2H2 + // d()/d[H2] + dqdci = -k_r * sc[43]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[93] += -2 * dqdci; // dwdot[CH2]/d[H2] + J[105] += dqdci; // dwdot[C2H2]/d[H2] + // d()/d[CH2] + dqdci = +k_f * 2.000000 * sc[31]; + J[1923] += dqdci; // dwdot[H2]/d[CH2] + J[1953] += -2 * dqdci; // dwdot[CH2]/d[CH2] + J[1965] += dqdci; // dwdot[C2H2]/d[CH2] + // d()/d[C2H2] + dqdci = -k_r * sc[1]; + J[2667] += dqdci; // dwdot[H2]/d[C2H2] + J[2697] += -2 * dqdci; // dwdot[CH2]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3813] += -2 * dqdT; // dwdot[CH2]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 50: CH2 + CH3 <=> C2H4 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[31]; + k_f = 1200000000 * exp(-0.3432 * logT - (76.9921498681221) * invT); + dlnkfdT = -0.3432 * invT + (76.9921498681221) * invT2; + // reverse + phi_r = sc[2] * sc[34]; + Kc = exp(-g_RT[2] + g_RT[28] + g_RT[31] - g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[31]) + (h_RT[2] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[28] -= q; // CH3 + wdot[31] -= q; // CH2 + wdot[34] += q; // C2H4 + // d()/d[H] + dqdci = -k_r * sc[34]; + J[126] += dqdci; // dwdot[H]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + // d()/d[CH3] + dqdci = +k_f * sc[31]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[28]; + J[1924] += dqdci; // dwdot[H]/d[CH2] + J[1950] -= dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1956] += dqdci; // dwdot[C2H4]/d[CH2] + // d()/d[C2H4] + dqdci = -k_r * sc[2]; + J[2110] += dqdci; // dwdot[H]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2139] -= dqdci; // dwdot[CH2]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + + // reaction 52: CH3 + O2 <=> CH3O + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[28]; + k_f = 7546000 * exp(-(14251.0959755897) * invT); + dlnkfdT = (14251.0959755897) * invT2; + // reverse + phi_r = sc[3] * sc[35]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[28]) + (h_RT[3] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[O] + dqdci = -k_r * sc[35]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[214] -= dqdci; // dwdot[CH3]/d[O] + J[221] += dqdci; // dwdot[CH3O]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[28]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + J[407] += dqdci; // dwdot[CH3O]/d[O2] + // d()/d[CH3] + dqdci = +k_f * sc[6]; + J[1739] += dqdci; // dwdot[O]/d[CH3] + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[3]; + J[2173] += dqdci; // dwdot[O]/d[CH3O] + J[2176] -= dqdci; // dwdot[O2]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 53: CH3 + O2 <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[28]; + k_f = 6.969e-05 * exp(2.858 * logT - (4916.95017024455) * invT); + dlnkfdT = 2.858 * invT + (4916.95017024455) * invT2; + // reverse + phi_r = sc[4] * sc[33]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[28] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[28]) + (h_RT[4] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[28]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + // d()/d[CH3] + dqdci = +k_f * sc[6]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 54: CH3O2 <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[29]; + k_f = 4.45e+24 * exp(-6.39 * logT - (16772.2114712713) * invT); + dlnkfdT = -6.39 * invT + (16772.2114712713) * invT2; + // reverse + phi_r = sc[4] * sc[33]; + Kc = refC * exp(-g_RT[4] + g_RT[29] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29]) + (h_RT[4] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH3O2] + dqdci = +k_f; + J[1802] += dqdci; // dwdot[OH]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 55: CH3O2 <=> CH2O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29]; + k_f = 227231 * exp(2.3807 * logT - (20938.6944991346) * invT); + dlnkfdT = 2.3807 * invT + (20938.6944991346) * invT2; + // reverse + phi_r = sc[36]; + Kc = exp(g_RT[29] - g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29]) + (h_RT[36])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[36] += q; // CH2O2H + // d()/d[CH3O2] + dqdci = +k_f; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1834] += dqdci; // dwdot[CH2O2H]/d[CH3O2] + // d()/d[CH2O2H] + dqdci = -k_r; + J[2261] -= dqdci; // dwdot[CH3O2]/d[CH2O2H] + J[2268] += dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3818] += dqdT; // dwdot[CH2O2H]/dT + + // reaction 56: CH3 + O <=> CH2O + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[28]; + k_f = 55400000 * exp(0.05 * logT - (-68.4374665494419) * invT); + dlnkfdT = 0.05 * invT + (-68.4374665494419) * invT2; + // reverse + phi_r = sc[2] * sc[33]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[28] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[28]) + (h_RT[2] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + // d()/d[H] + dqdci = -k_r * sc[33]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[O] + dqdci = +k_f * sc[28]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] -= dqdci; // dwdot[CH3]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + // d()/d[CH3] + dqdci = +k_f * sc[3]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[2]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 57: CH3 + OH <=> CH2 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[28]; + k_f = 0.04293 * exp(2.568 * logT - (2011.75958655411) * invT); + dlnkfdT = 2.568 * invT + (2011.75958655411) * invT2; + // reverse + phi_r = sc[5] * sc[31]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[28] - g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[5] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[28] -= q; // CH3 + wdot[31] += q; // CH2 + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[279] += dqdci; // dwdot[CH2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[31]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[338] -= dqdci; // dwdot[CH3]/d[H2O] + J[341] += dqdci; // dwdot[CH2]/d[H2O] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1741] += dqdci; // dwdot[H2O]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1767] += dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = -k_r * sc[5]; + J[1926] -= dqdci; // dwdot[OH]/d[CH2] + J[1927] += dqdci; // dwdot[H2O]/d[CH2] + J[1950] -= dqdci; // dwdot[CH3]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + + // reaction 58: CH3 + OH <=> CH2O + H2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[28]; + k_f = 16.5 * exp(0.973 * logT - (-1011.46549826749) * invT); + dlnkfdT = 0.973 * invT + (-1011.46549826749) * invT2; + // reverse + phi_r = sc[1] * sc[33]; + Kc = exp(-g_RT[1] + g_RT[4] + g_RT[28] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[1] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[4] -= q; // OH + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + // d()/d[H2] + dqdci = -k_r * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[90] -= dqdci; // dwdot[CH3]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[249] += dqdci; // dwdot[H2]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1737] += dqdci; // dwdot[H2]/d[CH3] + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[1]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 59: CH3 + OH <=> CH2OH + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[28]; + k_f = 30459 * exp(0.833 * logT - (1796.48349692285) * invT); + dlnkfdT = 0.833 * invT + (1796.48349692285) * invT2; + // reverse + phi_r = sc[2] * sc[44]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[2] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[28] -= q; // CH3 + wdot[44] += q; // CH2OH + // d()/d[H] + dqdci = -k_r * sc[44]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[168] += dqdci; // dwdot[CH2OH]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1780] += dqdci; // dwdot[CH2OH]/d[CH3] + // d()/d[CH2OH] + dqdci = -k_r * sc[2]; + J[2730] += dqdci; // dwdot[H]/d[CH2OH] + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2756] -= dqdci; // dwdot[CH3]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 60: CH3 + OH <=> CH3O + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[28]; + k_f = 1230 * exp(1.011 * logT - (6013.4391563664) * invT); + dlnkfdT = 1.011 * invT + (6013.4391563664) * invT2; + // reverse + phi_r = sc[2] * sc[35]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[2] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[H] + dqdci = -k_r * sc[35]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[2]; + J[2172] += dqdci; // dwdot[H]/d[CH3O] + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 61: CH3 + HO2 <=> CH3O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[28]; + k_f = 1000000 * exp(0.269 * logT - (-345.961457740745) * invT); + dlnkfdT = 0.269 * invT + (-345.961457740745) * invT2; + // reverse + phi_r = sc[4] * sc[35]; + Kc = exp(-g_RT[4] + g_RT[10] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[28]) + (h_RT[4] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[28]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[648] -= dqdci; // dwdot[CH3]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH3] + dqdci = +k_f * sc[10]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 62: CH3O2 + O <=> CH3O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[29]; + k_f = 36000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[6] * sc[35]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[29]) + (h_RT[6] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[O] + dqdci = +k_f * sc[29]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[215] -= dqdci; // dwdot[CH3O2]/d[O] + J[221] += dqdci; // dwdot[CH3O]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[35]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[401] -= dqdci; // dwdot[CH3O2]/d[O2] + J[407] += dqdci; // dwdot[CH3O]/d[O2] + // d()/d[CH3O2] + dqdci = +k_f * sc[3]; + J[1801] -= dqdci; // dwdot[O]/d[CH3O2] + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[6]; + J[2173] -= dqdci; // dwdot[O]/d[CH3O] + J[2176] += dqdci; // dwdot[O2]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 63: CH3O2 + H <=> CH3O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[29]; + k_f = 96000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[35]; + Kc = exp(g_RT[2] - g_RT[4] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[29]) + (h_RT[4] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[H] + dqdci = +k_f * sc[29]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[153] -= dqdci; // dwdot[CH3O2]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[CH3O2] + dqdci = +k_f * sc[2]; + J[1800] -= dqdci; // dwdot[H]/d[CH3O2] + J[1802] += dqdci; // dwdot[OH]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 64: CH3O2 + HO2 <=> CH3O2H + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[29]; + k_f = 166000 * exp(-(-880.629165158259) * invT); + dlnkfdT = (-880.629165158259) * invT2; + // reverse + phi_r = sc[6] * sc[30]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[29] - g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[29]) + (h_RT[6] + h_RT[30])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + // d()/d[O2] + dqdci = -k_r * sc[30]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[401] -= dqdci; // dwdot[CH3O2]/d[O2] + J[402] += dqdci; // dwdot[CH3O2H]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[29]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[649] -= dqdci; // dwdot[CH3O2]/d[HO2] + J[650] += dqdci; // dwdot[CH3O2H]/d[HO2] + // d()/d[CH3O2] + dqdci = +k_f * sc[10]; + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1808] -= dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[6]; + J[1866] += dqdci; // dwdot[O2]/d[CH3O2H] + J[1870] -= dqdci; // dwdot[HO2]/d[CH3O2H] + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + + // reaction 65: CH3O2 + OH <=> CH3O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[29]; + k_f = 5110000000 * exp(-0.81 * logT); + dlnkfdT = -0.81 * invT; + // reverse + phi_r = sc[10] * sc[35]; + Kc = exp(g_RT[4] - g_RT[10] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[29]) + (h_RT[10] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[10] += q; // HO2 + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[OH] + dqdci = +k_f * sc[29]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[HO2] + dqdci = -k_r * sc[35]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[649] -= dqdci; // dwdot[CH3O2]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH3O2] + dqdci = +k_f * sc[4]; + J[1802] -= dqdci; // dwdot[OH]/d[CH3O2] + J[1808] += dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[10]; + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2180] += dqdci; // dwdot[HO2]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 66: CH3O2 + OH <=> CH3OH + O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[29]; + k_f = 222 * exp(1.04 * logT - (1787.92881360417) * invT); + dlnkfdT = 1.04 * invT + (1787.92881360417) * invT2; + // reverse + phi_r = sc[6] * sc[37]; + Kc = exp(g_RT[4] - g_RT[6] + g_RT[29] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[29]) + (h_RT[6] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[6] += q; // O2 + wdot[29] -= q; // CH3O2 + wdot[37] += q; // CH3OH + // d()/d[OH] + dqdci = +k_f * sc[29]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[285] += dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[O2] + dqdci = -k_r * sc[37]; + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[401] -= dqdci; // dwdot[CH3O2]/d[O2] + J[409] += dqdci; // dwdot[CH3OH]/d[O2] + // d()/d[CH3O2] + dqdci = +k_f * sc[4]; + J[1802] -= dqdci; // dwdot[OH]/d[CH3O2] + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1835] += dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/d[CH3OH] + dqdci = -k_r * sc[6]; + J[2298] -= dqdci; // dwdot[OH]/d[CH3OH] + J[2300] += dqdci; // dwdot[O2]/d[CH3OH] + J[2323] -= dqdci; // dwdot[CH3O2]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 67: CH3 + CH3O2 <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[29]; + k_f = 4.39 * exp(1.55 * logT - (-950.827890038018) * invT); + dlnkfdT = 1.55 * invT + (-950.827890038018) * invT2; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(g_RT[28] + g_RT[29] - g_RT[33] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[29]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] -= q; // CH3 + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + wdot[37] += q; // CH3OH + // d()/d[CH3] + dqdci = +k_f * sc[29]; + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1765] -= dqdci; // dwdot[CH3O2]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1773] += dqdci; // dwdot[CH3OH]/d[CH3] + // d()/d[CH3O2] + dqdci = +k_f * sc[28]; + J[1826] -= dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1835] += dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2322] -= dqdci; // dwdot[CH3]/d[CH3OH] + J[2323] -= dqdci; // dwdot[CH3O2]/d[CH3OH] + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 68: CH3O2 + HO2 => CH2O + H2O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[29]; + k_f = 24700 * exp(-(-790.05016531341) * invT); + dlnkfdT = (-790.05016531341) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + // d()/d[HO2] + dqdci = +k_f * sc[29]; + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[649] -= dqdci; // dwdot[CH3O2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + // d()/d[CH3O2] + dqdci = +k_f * sc[10]; + J[1803] += dqdci; // dwdot[H2O]/d[CH3O2] + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1808] -= dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 69: CH3O2H + HO2 <=> CH3O2 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[30]; + k_f = 0.041 * exp(2.5 * logT - (5135.82929120297) * invT); + dlnkfdT = 2.5 * invT + (5135.82929120297) * invT2; + // reverse + phi_r = sc[9] * sc[29]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[30]) + (h_RT[9] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[H2O2] + dqdci = -k_r * sc[29]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[587] += dqdci; // dwdot[CH3O2]/d[H2O2] + J[588] -= dqdci; // dwdot[CH3O2H]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[30]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[649] += dqdci; // dwdot[CH3O2]/d[HO2] + J[650] -= dqdci; // dwdot[CH3O2H]/d[HO2] + // d()/d[CH3O2] + dqdci = -k_r * sc[9]; + J[1807] += dqdci; // dwdot[H2O2]/d[CH3O2] + J[1808] -= dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[10]; + J[1869] += dqdci; // dwdot[H2O2]/d[CH3O2H] + J[1870] -= dqdci; // dwdot[HO2]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 70: CH3 + CH3O2 <=> 2 CH3O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[29]; + k_f = 543957 * exp(0.353 * logT - (-734.696332074891) * invT); + dlnkfdT = 0.353 * invT + (-734.696332074891) * invT2; + // reverse + phi_r = (sc[35] * sc[35]); + Kc = exp(g_RT[28] + g_RT[29] - 2.000000 * g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[29]) + (2.000000 * h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] -= q; // CH3 + wdot[29] -= q; // CH3O2 + wdot[35] += 2 * q; // CH3O + // d()/d[CH3] + dqdci = +k_f * sc[29]; + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1765] -= dqdci; // dwdot[CH3O2]/d[CH3] + J[1771] += 2 * dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O2] + dqdci = +k_f * sc[28]; + J[1826] -= dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += 2 * dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * 2.000000 * sc[35]; + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += 2 * dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += 2 * dqdT; // dwdot[CH3O]/dT + + // reaction 71: 2 CH3O2 => CH2O + CH3OH + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[29] * sc[29]); + k_f = 311000000 * exp(-1.61 * logT - (-528.88071576076) * invT); + dlnkfdT = -1.61 * invT + (-528.88071576076) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] += q; // O2 + wdot[29] -= 2 * q; // CH3O2 + wdot[33] += q; // CH2O + wdot[37] += q; // CH3OH + // d()/d[CH3O2] + dqdci = +k_f * 2.000000 * sc[29]; + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] += -2 * dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1835] += dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] += -2 * dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 72: 2 CH3O2 => 2 CH3O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[29] * sc[29]); + k_f = 14000000000 * exp(-1.61 * logT - (935.982998396779) * invT); + dlnkfdT = -1.61 * invT + (935.982998396779) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] += q; // O2 + wdot[29] -= 2 * q; // CH3O2 + wdot[35] += 2 * q; // CH3O + // d()/d[CH3O2] + dqdci = +k_f * 2.000000 * sc[29]; + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] += -2 * dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += 2 * dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] += -2 * dqdT; // dwdot[CH3O2]/dT + J[3817] += 2 * dqdT; // dwdot[CH3O]/dT + + // reaction 73: CH3O2H + H <=> CH2O + H2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[30]; + k_f = 0.0629 * exp(3.01 * logT - (3526.03917729367) * invT); + dlnkfdT = 3.01 * invT + (3526.03917729367) * invT2; + // reverse + phi_r = sc[1] * sc[4] * sc[33]; + Kc = refC * exp(-g_RT[1] + g_RT[2] - g_RT[4] + g_RT[30] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[30]) + (h_RT[1] + h_RT[4] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[30] -= q; // CH3O2H + wdot[33] += q; // CH2O + // d()/d[H2] + dqdci = -k_r * sc[4] * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + J[92] -= dqdci; // dwdot[CH3O2H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[30]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[154] -= dqdci; // dwdot[CH3O2H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[1] * sc[33]; + J[249] += dqdci; // dwdot[H2]/d[OH] + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH3O2H] + dqdci = +k_f * sc[2]; + J[1861] += dqdci; // dwdot[H2]/d[CH3O2H] + J[1862] -= dqdci; // dwdot[H]/d[CH3O2H] + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1893] += dqdci; // dwdot[CH2O]/d[CH3O2H] + // d()/d[CH2O] + dqdci = -k_r * sc[1] * sc[4]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2076] -= dqdci; // dwdot[CH3O2H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 74: CH3O2H + H <=> CH3O2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[30]; + k_f = 5.51e-05 * exp(3.56 * logT - (1315.91158107934) * invT); + dlnkfdT = 3.56 * invT + (1315.91158107934) * invT2; + // reverse + phi_r = sc[1] * sc[29]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[30]) + (h_RT[1] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[H2] + dqdci = -k_r * sc[29]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[91] += dqdci; // dwdot[CH3O2]/d[H2] + J[92] -= dqdci; // dwdot[CH3O2H]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[30]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[153] += dqdci; // dwdot[CH3O2]/d[H] + J[154] -= dqdci; // dwdot[CH3O2H]/d[H] + // d()/d[CH3O2] + dqdci = -k_r * sc[1]; + J[1799] += dqdci; // dwdot[H2]/d[CH3O2] + J[1800] -= dqdci; // dwdot[H]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[2]; + J[1861] += dqdci; // dwdot[H2]/d[CH3O2H] + J[1862] -= dqdci; // dwdot[H]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 75: CH3O2H + H <=> CH3O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[30]; + k_f = 8.413e-06 * exp(3.83 * logT - (1056.75499818991) * invT); + dlnkfdT = 3.83 * invT + (1056.75499818991) * invT2; + // reverse + phi_r = sc[5] * sc[35]; + Kc = exp(g_RT[2] - g_RT[5] + g_RT[30] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[30]) + (h_RT[5] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[5] += q; // H2O + wdot[30] -= q; // CH3O2H + wdot[35] += q; // CH3O + // d()/d[H] + dqdci = +k_f * sc[30]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[154] -= dqdci; // dwdot[CH3O2H]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + // d()/d[H2O] + dqdci = -k_r * sc[35]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[340] -= dqdci; // dwdot[CH3O2H]/d[H2O] + J[345] += dqdci; // dwdot[CH3O]/d[H2O] + // d()/d[CH3O2H] + dqdci = +k_f * sc[2]; + J[1862] -= dqdci; // dwdot[H]/d[CH3O2H] + J[1865] += dqdci; // dwdot[H2O]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1895] += dqdci; // dwdot[CH3O]/d[CH3O2H] + // d()/d[CH3O] + dqdci = -k_r * sc[5]; + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2175] += dqdci; // dwdot[H2O]/d[CH3O] + J[2200] -= dqdci; // dwdot[CH3O2H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 77: CH2O2H <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[36]; + k_f = 2400000000000 * exp(-0.925 * logT - (788.540515315996) * invT); + dlnkfdT = -0.925 * invT + (788.540515315996) * invT2; + // reverse + phi_r = sc[4] * sc[33]; + Kc = refC * exp(-g_RT[4] - g_RT[33] + g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[36]) + (h_RT[4] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[33] += q; // CH2O + wdot[36] -= q; // CH2O2H + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[284] -= dqdci; // dwdot[CH2O2H]/d[OH] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2082] -= dqdci; // dwdot[CH2O2H]/d[CH2O] + // d()/d[CH2O2H] + dqdci = +k_f; + J[2236] += dqdci; // dwdot[OH]/d[CH2O2H] + J[2265] += dqdci; // dwdot[CH2O]/d[CH2O2H] + J[2268] -= dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3818] -= dqdT; // dwdot[CH2O2H]/dT + + // reaction 78: CH3O + OH <=> CH2O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[35]; + k_f = 0.00036192 * exp(2.4976 * logT - (950.802729204727) * invT); + dlnkfdT = 2.4976 * invT + (950.802729204727) * invT2; + // reverse + phi_r = sc[5] * sc[33]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[35]) + (h_RT[5] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[OH] + dqdci = +k_f * sc[35]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[283] -= dqdci; // dwdot[CH3O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[33]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[343] += dqdci; // dwdot[CH2O]/d[H2O] + J[345] -= dqdci; // dwdot[CH3O]/d[H2O] + // d()/d[CH2O] + dqdci = -k_r * sc[5]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[4]; + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2175] += dqdci; // dwdot[H2O]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 79: CH3O2H + O <=> CH2O2H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[30]; + k_f = 16000000 * exp(-(2390.27916257242) * invT); + dlnkfdT = (2390.27916257242) * invT2; + // reverse + phi_r = sc[4] * sc[36]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[30] - g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[30]) + (h_RT[4] + h_RT[36])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[30] -= q; // CH3O2H + wdot[36] += q; // CH2O2H + // d()/d[O] + dqdci = +k_f * sc[30]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[216] -= dqdci; // dwdot[CH3O2H]/d[O] + J[222] += dqdci; // dwdot[CH2O2H]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[36]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[284] += dqdci; // dwdot[CH2O2H]/d[OH] + // d()/d[CH3O2H] + dqdci = +k_f * sc[3]; + J[1863] -= dqdci; // dwdot[O]/d[CH3O2H] + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1896] += dqdci; // dwdot[CH2O2H]/d[CH3O2H] + // d()/d[CH2O2H] + dqdci = -k_r * sc[4]; + J[2235] -= dqdci; // dwdot[O]/d[CH2O2H] + J[2236] += dqdci; // dwdot[OH]/d[CH2O2H] + J[2262] -= dqdci; // dwdot[CH3O2H]/d[CH2O2H] + J[2268] += dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3818] += dqdT; // dwdot[CH2O2H]/dT + + // reaction 80: CH3O2H + O <=> CH3O2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[30]; + k_f = 8700000 * exp(-(2390.27916257242) * invT); + dlnkfdT = (2390.27916257242) * invT2; + // reverse + phi_r = sc[4] * sc[29]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[30]) + (h_RT[4] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[O] + dqdci = +k_f * sc[30]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[215] += dqdci; // dwdot[CH3O2]/d[O] + J[216] -= dqdci; // dwdot[CH3O2H]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[29]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[277] += dqdci; // dwdot[CH3O2]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + // d()/d[CH3O2] + dqdci = -k_r * sc[4]; + J[1801] -= dqdci; // dwdot[O]/d[CH3O2] + J[1802] += dqdci; // dwdot[OH]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[3]; + J[1863] -= dqdci; // dwdot[O]/d[CH3O2H] + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 81: CH3O2H + OH <=> CH3O2 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[30]; + k_f = 1100000 * exp(-(-219.905682956663) * invT); + dlnkfdT = (-219.905682956663) * invT2; + // reverse + phi_r = sc[5] * sc[29]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[30]) + (h_RT[5] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[OH] + dqdci = +k_f * sc[30]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[277] += dqdci; // dwdot[CH3O2]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[29]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[339] += dqdci; // dwdot[CH3O2]/d[H2O] + J[340] -= dqdci; // dwdot[CH3O2H]/d[H2O] + // d()/d[CH3O2] + dqdci = -k_r * sc[5]; + J[1802] -= dqdci; // dwdot[OH]/d[CH3O2] + J[1803] += dqdci; // dwdot[H2O]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[4]; + J[1864] -= dqdci; // dwdot[OH]/d[CH3O2H] + J[1865] += dqdci; // dwdot[H2O]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 82: CH3O2H + OH <=> CH2O2H + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[30]; + k_f = 720000 * exp(-(-129.829899777618) * invT); + dlnkfdT = (-129.829899777618) * invT2; + // reverse + phi_r = sc[5] * sc[36]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[30]) + (h_RT[5] + h_RT[36])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[30] -= q; // CH3O2H + wdot[36] += q; // CH2O2H + // d()/d[OH] + dqdci = +k_f * sc[30]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[284] += dqdci; // dwdot[CH2O2H]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[36]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[340] -= dqdci; // dwdot[CH3O2H]/d[H2O] + J[346] += dqdci; // dwdot[CH2O2H]/d[H2O] + // d()/d[CH3O2H] + dqdci = +k_f * sc[4]; + J[1864] -= dqdci; // dwdot[OH]/d[CH3O2H] + J[1865] += dqdci; // dwdot[H2O]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1896] += dqdci; // dwdot[CH2O2H]/d[CH3O2H] + // d()/d[CH2O2H] + dqdci = -k_r * sc[5]; + J[2236] -= dqdci; // dwdot[OH]/d[CH2O2H] + J[2237] += dqdci; // dwdot[H2O]/d[CH2O2H] + J[2262] -= dqdci; // dwdot[CH3O2H]/d[CH2O2H] + J[2268] += dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3818] += dqdT; // dwdot[CH2O2H]/dT + + // reaction 85: CH3OH + H <=> CH2OH + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[37]; + k_f = 0.00135 * exp(3.2 * logT - (1755.21973032686) * invT); + dlnkfdT = 3.2 * invT + (1755.21973032686) * invT2; + // reverse + phi_r = sc[1] * sc[44]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[37]) + (h_RT[1] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[H2] + dqdci = -k_r * sc[44]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[99] -= dqdci; // dwdot[CH3OH]/d[H2] + J[106] += dqdci; // dwdot[CH2OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[37]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[161] -= dqdci; // dwdot[CH3OH]/d[H] + J[168] += dqdci; // dwdot[CH2OH]/d[H] + // d()/d[CH3OH] + dqdci = +k_f * sc[2]; + J[2295] += dqdci; // dwdot[H2]/d[CH3OH] + J[2296] -= dqdci; // dwdot[H]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[1]; + J[2729] += dqdci; // dwdot[H2]/d[CH2OH] + J[2730] -= dqdci; // dwdot[H]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 86: CH3OH + H <=> CH3O + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[37]; + k_f = 0.041 * exp(2.658 * logT - (4640.16087538532) * invT); + dlnkfdT = 2.658 * invT + (4640.16087538532) * invT2; + // reverse + phi_r = sc[1] * sc[35]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[37]) + (h_RT[1] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[H2] + dqdci = -k_r * sc[35]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[97] += dqdci; // dwdot[CH3O]/d[H2] + J[99] -= dqdci; // dwdot[CH3OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[37]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + J[161] -= dqdci; // dwdot[CH3OH]/d[H] + // d()/d[CH3O] + dqdci = -k_r * sc[1]; + J[2171] += dqdci; // dwdot[H2]/d[CH3O] + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[2]; + J[2295] += dqdci; // dwdot[H2]/d[CH3OH] + J[2296] -= dqdci; // dwdot[H]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 87: CH3OH + O <=> CH3O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[37]; + k_f = 1700000 * exp(-(1149.85008136378) * invT); + dlnkfdT = (1149.85008136378) * invT2; + // reverse + phi_r = sc[4] * sc[35]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[37]) + (h_RT[4] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[O] + dqdci = +k_f * sc[37]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[221] += dqdci; // dwdot[CH3O]/d[O] + J[223] -= dqdci; // dwdot[CH3OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2173] -= dqdci; // dwdot[O]/d[CH3O] + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[3]; + J[2297] -= dqdci; // dwdot[O]/d[CH3OH] + J[2298] += dqdci; // dwdot[OH]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 88: CH3OH + O <=> CH2OH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[37]; + k_f = 0.388 * exp(2.5 * logT - (1549.90733067854) * invT); + dlnkfdT = 2.5 * invT + (1549.90733067854) * invT2; + // reverse + phi_r = sc[4] * sc[44]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[37]) + (h_RT[4] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[O] + dqdci = +k_f * sc[37]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[223] -= dqdci; // dwdot[CH3OH]/d[O] + J[230] += dqdci; // dwdot[CH2OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[44]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH3OH] + dqdci = +k_f * sc[3]; + J[2297] -= dqdci; // dwdot[O]/d[CH3OH] + J[2298] += dqdci; // dwdot[OH]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[4]; + J[2731] -= dqdci; // dwdot[O]/d[CH2OH] + J[2732] += dqdci; // dwdot[OH]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 89: CH3OH + OH <=> CH3O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[37]; + k_f = 0.00015 * exp(3.03 * logT - (-383.954316009001) * invT); + dlnkfdT = 3.03 * invT + (-383.954316009001) * invT2; + // reverse + phi_r = sc[5] * sc[35]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[37]) + (h_RT[5] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[OH] + dqdci = +k_f * sc[37]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[35]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[345] += dqdci; // dwdot[CH3O]/d[H2O] + J[347] -= dqdci; // dwdot[CH3OH]/d[H2O] + // d()/d[CH3O] + dqdci = -k_r * sc[5]; + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2175] += dqdci; // dwdot[H2O]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[4]; + J[2298] -= dqdci; // dwdot[OH]/d[CH3OH] + J[2299] += dqdci; // dwdot[H2O]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 90: CH3OH + OH <=> CH2OH + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[37]; + k_f = 0.0308 * exp(2.65 * logT - (-405.944884304667) * invT); + dlnkfdT = 2.65 * invT + (-405.944884304667) * invT2; + // reverse + phi_r = sc[5] * sc[44]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[37]) + (h_RT[5] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[37]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[44]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[347] -= dqdci; // dwdot[CH3OH]/d[H2O] + J[354] += dqdci; // dwdot[CH2OH]/d[H2O] + // d()/d[CH3OH] + dqdci = +k_f * sc[4]; + J[2298] -= dqdci; // dwdot[OH]/d[CH3OH] + J[2299] += dqdci; // dwdot[H2O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[5]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2733] += dqdci; // dwdot[H2O]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 91: CH3O + HO2 <=> CH3OH + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[35]; + k_f = 140000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[6] * sc[37]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[35]) + (h_RT[6] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[O2] + dqdci = -k_r * sc[37]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[407] -= dqdci; // dwdot[CH3O]/d[O2] + J[409] += dqdci; // dwdot[CH3OH]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[35]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[655] -= dqdci; // dwdot[CH3O]/d[HO2] + J[657] += dqdci; // dwdot[CH3OH]/d[HO2] + // d()/d[CH3O] + dqdci = +k_f * sc[10]; + J[2176] += dqdci; // dwdot[O2]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[6]; + J[2300] += dqdci; // dwdot[O2]/d[CH3OH] + J[2304] -= dqdci; // dwdot[HO2]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 92: CH3OH + O2 <=> CH2OH + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[37]; + k_f = 0.358 * exp(2.27 * logT - (21519.8091048059) * invT); + dlnkfdT = 2.27 * invT + (21519.8091048059) * invT2; + // reverse + phi_r = sc[10] * sc[44]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[37]) + (h_RT[10] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[O2] + dqdci = +k_f * sc[37]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[409] -= dqdci; // dwdot[CH3OH]/d[O2] + J[416] += dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[44]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[657] -= dqdci; // dwdot[CH3OH]/d[HO2] + J[664] += dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH3OH] + dqdci = +k_f * sc[6]; + J[2300] -= dqdci; // dwdot[O2]/d[CH3OH] + J[2304] += dqdci; // dwdot[HO2]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[10]; + J[2734] -= dqdci; // dwdot[O2]/d[CH2OH] + J[2738] += dqdci; // dwdot[HO2]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 93: CH3OH + HO2 <=> CH3O + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[37]; + k_f = 1220000 * exp(-(10099.9107343668) * invT); + dlnkfdT = (10099.9107343668) * invT2; + // reverse + phi_r = sc[9] * sc[35]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[37]) + (h_RT[9] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[H2O2] + dqdci = -k_r * sc[35]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[593] += dqdci; // dwdot[CH3O]/d[H2O2] + J[595] -= dqdci; // dwdot[CH3OH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[37]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + J[657] -= dqdci; // dwdot[CH3OH]/d[HO2] + // d()/d[CH3O] + dqdci = -k_r * sc[9]; + J[2179] += dqdci; // dwdot[H2O2]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[10]; + J[2303] += dqdci; // dwdot[H2O2]/d[CH3OH] + J[2304] -= dqdci; // dwdot[HO2]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 94: CH3OH + HO2 <=> CH2OH + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[37]; + k_f = 26100000 * exp(-(9451.5160604774) * invT); + dlnkfdT = (9451.5160604774) * invT2; + // reverse + phi_r = sc[9] * sc[44]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[37]) + (h_RT[9] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[H2O2] + dqdci = -k_r * sc[44]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[595] -= dqdci; // dwdot[CH3OH]/d[H2O2] + J[602] += dqdci; // dwdot[CH2OH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[37]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[657] -= dqdci; // dwdot[CH3OH]/d[HO2] + J[664] += dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH3OH] + dqdci = +k_f * sc[10]; + J[2303] += dqdci; // dwdot[H2O2]/d[CH3OH] + J[2304] -= dqdci; // dwdot[HO2]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[9]; + J[2737] += dqdci; // dwdot[H2O2]/d[CH2OH] + J[2738] -= dqdci; // dwdot[HO2]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 95: CH3 + CH3OH <=> CH3O + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[37]; + k_f = 0.00322 * exp(2.425 * logT - (4317.34738427159) * invT); + dlnkfdT = 2.425 * invT + (4317.34738427159) * invT2; + // reverse + phi_r = sc[27] * sc[35]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[37]) + (h_RT[27] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[CH4] + dqdci = -k_r * sc[35]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1709] += dqdci; // dwdot[CH3O]/d[CH4] + J[1711] -= dqdci; // dwdot[CH3OH]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[37]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + J[1773] -= dqdci; // dwdot[CH3OH]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[27]; + J[2197] += dqdci; // dwdot[CH4]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[28]; + J[2321] += dqdci; // dwdot[CH4]/d[CH3OH] + J[2322] -= dqdci; // dwdot[CH3]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 96: CH3OH + HCO <=> CH2O + CH2OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[32] * sc[37]; + k_f = 0.00963 * exp(2.9 * logT - (6597.17048869988) * invT); + dlnkfdT = 2.9 * invT + (6597.17048869988) * invT2; + // reverse + phi_r = sc[33] * sc[44]; + Kc = exp(g_RT[32] - g_RT[33] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[37]) + (h_RT[33] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] -= q; // HCO + wdot[33] += q; // CH2O + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[HCO] + dqdci = +k_f * sc[37]; + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2021] -= dqdci; // dwdot[CH3OH]/d[HCO] + J[2028] += dqdci; // dwdot[CH2OH]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[44]; + J[2078] -= dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2083] -= dqdci; // dwdot[CH3OH]/d[CH2O] + J[2090] += dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH3OH] + dqdci = +k_f * sc[32]; + J[2326] -= dqdci; // dwdot[HCO]/d[CH3OH] + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[33]; + J[2760] -= dqdci; // dwdot[HCO]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 97: CH3O + CH3OH <=> CH2OH + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[35] * sc[37]; + k_f = 300000 * exp(-(2050.10469648843) * invT); + dlnkfdT = (2050.10469648843) * invT2; + // reverse + phi_r = sc[37] * sc[44]; + Kc = exp(g_RT[35] + g_RT[37] - g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35] + h_RT[37]) + (h_RT[37] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[35] -= q; // CH3O + wdot[44] += q; // CH2OH + // d()/d[CH3O] + dqdci = +k_f * sc[37]; + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2214] += dqdci; // dwdot[CH2OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[35] - k_r * sc[44]; + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[37]; + J[2763] -= dqdci; // dwdot[CH3O]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 98: CH3O2 + CH3OH <=> CH3O + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[37]; + k_f = 7.94e-10 * exp(4.71 * logT - (6843.74665494419) * invT); + dlnkfdT = 4.71 * invT + (6843.74665494419) * invT2; + // reverse + phi_r = sc[30] * sc[35]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[37]) + (h_RT[30] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[CH3O2] + dqdci = +k_f * sc[37]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + J[1835] -= dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[35]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1895] += dqdci; // dwdot[CH3O]/d[CH3O2H] + J[1897] -= dqdci; // dwdot[CH3OH]/d[CH3O2H] + // d()/d[CH3O] + dqdci = -k_r * sc[30]; + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2200] += dqdci; // dwdot[CH3O2H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[29]; + J[2323] -= dqdci; // dwdot[CH3O2]/d[CH3OH] + J[2324] += dqdci; // dwdot[CH3O2H]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 99: CH2OH + O2 <=> CH2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[44]; + k_f = 72000000 * exp(-(1880.01746344643) * invT); + dlnkfdT = (1880.01746344643) * invT2; + // reverse + phi_r = sc[10] * sc[33]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[44]) + (h_RT[10] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[O2] + dqdci = +k_f * sc[44]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[416] -= dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[33]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[664] -= dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[10]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[6]; + J[2734] -= dqdci; // dwdot[O2]/d[CH2OH] + J[2738] += dqdci; // dwdot[HO2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 100: CH2OH + O2 <=> CH2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[44]; + k_f = 29000000000 * exp(-1.5 * logT); + dlnkfdT = -1.5 * invT; + // reverse + phi_r = sc[10] * sc[33]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[44]) + (h_RT[10] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[O2] + dqdci = +k_f * sc[44]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[416] -= dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[33]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[664] -= dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[10]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[6]; + J[2734] -= dqdci; // dwdot[O2]/d[CH2OH] + J[2738] += dqdci; // dwdot[HO2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 101: CH2OH + H <=> CH2O + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[44]; + k_f = 4 * exp(1.86 * logT - (73.9728498732938) * invT); + dlnkfdT = 1.86 * invT + (73.9728498732938) * invT2; + // reverse + phi_r = sc[1] * sc[33]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[44]) + (h_RT[1] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[H2] + dqdci = -k_r * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + J[106] -= dqdci; // dwdot[CH2OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[44]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + J[168] -= dqdci; // dwdot[CH2OH]/d[H] + // d()/d[CH2O] + dqdci = -k_r * sc[1]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[2]; + J[2729] += dqdci; // dwdot[H2]/d[CH2OH] + J[2730] -= dqdci; // dwdot[H]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 102: CH2OH + HO2 <=> CH2O + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[44]; + k_f = 12000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[9] * sc[33]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[44]) + (h_RT[9] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[H2O2] + dqdci = -k_r * sc[33]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[591] += dqdci; // dwdot[CH2O]/d[H2O2] + J[602] -= dqdci; // dwdot[CH2OH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[44]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[664] -= dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[9]; + J[2055] += dqdci; // dwdot[H2O2]/d[CH2O] + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[10]; + J[2737] += dqdci; // dwdot[H2O2]/d[CH2OH] + J[2738] -= dqdci; // dwdot[HO2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 103: CH2OH + CH3O2 <=> CH2O + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[44]; + k_f = 6.18752e-07 * exp(2.69 * logT - (-1725.02673037858) * invT); + dlnkfdT = 2.69 * invT + (-1725.02673037858) * invT2; + // reverse + phi_r = sc[30] * sc[33]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[44]) + (h_RT[30] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[CH3O2] + dqdci = +k_f * sc[44]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1842] -= dqdci; // dwdot[CH2OH]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[33]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1893] += dqdci; // dwdot[CH2O]/d[CH3O2H] + J[1904] -= dqdci; // dwdot[CH2OH]/d[CH3O2H] + // d()/d[CH2O] + dqdci = -k_r * sc[30]; + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2076] += dqdci; // dwdot[CH3O2H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[29]; + J[2757] -= dqdci; // dwdot[CH3O2]/d[CH2OH] + J[2758] += dqdci; // dwdot[CH3O2H]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 104: CH2OH + CH3O <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[35] * sc[44]; + k_f = 24000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(-g_RT[33] + g_RT[35] - g_RT[37] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35] + h_RT[44]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + wdot[44] -= q; // CH2OH + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[44]; + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + J[2214] -= dqdci; // dwdot[CH2OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] -= dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = +k_f * sc[35]; + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2763] -= dqdci; // dwdot[CH3O]/d[CH2OH] + J[2765] += dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 105: CH2OH + OH <=> CH2O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[44]; + k_f = 24000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[33]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[44]) + (h_RT[5] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[44]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[292] -= dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[33]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[343] += dqdci; // dwdot[CH2O]/d[H2O] + J[354] -= dqdci; // dwdot[CH2OH]/d[H2O] + // d()/d[CH2O] + dqdci = -k_r * sc[5]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[4]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2733] += dqdci; // dwdot[H2O]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 106: CH2OH + O <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[44]; + k_f = 42000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[33]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[44]) + (h_RT[4] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[O] + dqdci = +k_f * sc[44]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[230] -= dqdci; // dwdot[CH2OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[292] -= dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[3]; + J[2731] -= dqdci; // dwdot[O]/d[CH2OH] + J[2732] += dqdci; // dwdot[OH]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 107: 2 CH2OH <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[44] * sc[44]); + k_f = 3000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(-g_RT[33] - g_RT[37] + 2.000000 * g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[44]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[37] += q; // CH3OH + wdot[44] -= 2 * q; // CH2OH + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + J[2090] += -2 * dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += -2 * dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = +k_f * 2.000000 * sc[44]; + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2765] += dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += -2 * dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3826] += -2 * dqdT; // dwdot[CH2OH]/dT + + // reaction 108: CH3O + O2 <=> CH2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[35]; + k_f = 61770 * exp(0.009 * logT - (1302.82794776842) * invT); + dlnkfdT = 0.009 * invT + (1302.82794776842) * invT2; + // reverse + phi_r = sc[10] * sc[33]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[35]) + (h_RT[10] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[O2] + dqdci = +k_f * sc[35]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[407] -= dqdci; // dwdot[CH3O]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[33]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[655] -= dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[10]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[6]; + J[2176] -= dqdci; // dwdot[O2]/d[CH3O] + J[2180] += dqdci; // dwdot[HO2]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 109: CH3O + H <=> CH2O + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[35]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[33]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[35]) + (h_RT[1] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[H2] + dqdci = -k_r * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + J[97] -= dqdci; // dwdot[CH3O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[35]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + J[159] -= dqdci; // dwdot[CH3O]/d[H] + // d()/d[CH2O] + dqdci = -k_r * sc[1]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[2]; + J[2171] += dqdci; // dwdot[H2]/d[CH3O] + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 110: CH3O + HO2 <=> CH2O + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[35]; + k_f = 301000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[9] * sc[33]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[35]) + (h_RT[9] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[H2O2] + dqdci = -k_r * sc[33]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[591] += dqdci; // dwdot[CH2O]/d[H2O2] + J[593] -= dqdci; // dwdot[CH3O]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[35]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[655] -= dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[9]; + J[2055] += dqdci; // dwdot[H2O2]/d[CH2O] + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[10]; + J[2179] += dqdci; // dwdot[H2O2]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 111: CH3 + CH3O <=> CH2O + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[35]; + k_f = 12000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[27] * sc[33]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[35]) + (h_RT[27] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[CH4] + dqdci = -k_r * sc[33]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1707] += dqdci; // dwdot[CH2O]/d[CH4] + J[1709] -= dqdci; // dwdot[CH3O]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[35]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1771] -= dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[27]; + J[2073] += dqdci; // dwdot[CH4]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[28]; + J[2197] += dqdci; // dwdot[CH4]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 112: 2 CH3O <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[35] * sc[35]); + k_f = 0.144 * exp(2.45 * logT - (-1137.26966471867) * invT); + dlnkfdT = 2.45 * invT + (-1137.26966471867) * invT2; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(-g_RT[33] + 2.000000 * g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[35]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[35] -= 2 * q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] += -2 * dqdci; // dwdot[CH3O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * 2.000000 * sc[35]; + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] += -2 * dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2329] += -2 * dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] += -2 * dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 115: CH2O + O2 <=> HCO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[33]; + k_f = 8070000000 * exp(-(26881.8342872881) * invT); + dlnkfdT = (26881.8342872881) * invT2; + // reverse + phi_r = sc[10] * sc[32]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[33]) + (h_RT[10] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[O2] + dqdci = +k_f * sc[33]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[405] -= dqdci; // dwdot[CH2O]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[32]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] -= dqdci; // dwdot[CH2O]/d[HO2] + // d()/d[HCO] + dqdci = -k_r * sc[10]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[1994] += dqdci; // dwdot[HO2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[6]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 116: CH2O + O <=> HCO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[33]; + k_f = 6260 * exp(1.15 * logT - (1137.26966471867) * invT); + dlnkfdT = 1.15 * invT + (1137.26966471867) * invT2; + // reverse + phi_r = sc[4] * sc[32]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[33]) + (h_RT[4] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[O] + dqdci = +k_f * sc[33]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[219] -= dqdci; // dwdot[CH2O]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[32]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[280] += dqdci; // dwdot[HCO]/d[OH] + J[281] -= dqdci; // dwdot[CH2O]/d[OH] + // d()/d[HCO] + dqdci = -k_r * sc[4]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[3]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 117: CH2O + H <=> H2 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[33]; + k_f = 0.106912 * exp(2.7309 * logT - (949.640298706719) * invT); + dlnkfdT = 2.7309 * invT + (949.640298706719) * invT2; + // reverse + phi_r = sc[1] * sc[32]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[33]) + (h_RT[1] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[H2] + dqdci = -k_r * sc[32]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[94] += dqdci; // dwdot[HCO]/d[H2] + J[95] -= dqdci; // dwdot[CH2O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[33]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[156] += dqdci; // dwdot[HCO]/d[H] + J[157] -= dqdci; // dwdot[CH2O]/d[H] + // d()/d[HCO] + dqdci = -k_r * sc[1]; + J[1985] += dqdci; // dwdot[H2]/d[HCO] + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[2]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 118: CH2O + OH <=> H2O + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[33]; + k_f = 2185 * exp(1.1782 * logT - (-289.862863836835) * invT); + dlnkfdT = 1.1782 * invT + (-289.862863836835) * invT2; + // reverse + phi_r = sc[5] * sc[32]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[33]) + (h_RT[5] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[OH] + dqdci = +k_f * sc[33]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[280] += dqdci; // dwdot[HCO]/d[OH] + J[281] -= dqdci; // dwdot[CH2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[32]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[342] += dqdci; // dwdot[HCO]/d[H2O] + J[343] -= dqdci; // dwdot[CH2O]/d[H2O] + // d()/d[HCO] + dqdci = -k_r * sc[5]; + J[1988] -= dqdci; // dwdot[OH]/d[HCO] + J[1989] += dqdci; // dwdot[H2O]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[4]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 119: CH2O + HO2 <=> H2O2 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[33]; + k_f = 7.1e-09 * exp(4.517 * logT - (3311.16566099506) * invT); + dlnkfdT = 4.517 * invT + (3311.16566099506) * invT2; + // reverse + phi_r = sc[9] * sc[32]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[33]) + (h_RT[9] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[H2O2] + dqdci = -k_r * sc[32]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[590] += dqdci; // dwdot[HCO]/d[H2O2] + J[591] -= dqdci; // dwdot[CH2O]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[33]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] -= dqdci; // dwdot[CH2O]/d[HO2] + // d()/d[HCO] + dqdci = -k_r * sc[9]; + J[1993] += dqdci; // dwdot[H2O2]/d[HCO] + J[1994] -= dqdci; // dwdot[HO2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[10]; + J[2055] += dqdci; // dwdot[H2O2]/d[CH2O] + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 120: CH2O + CH3 <=> CH4 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[33]; + k_f = 2.93e-08 * exp(4.3 * logT - (1424.60638089316) * invT); + dlnkfdT = 4.3 * invT + (1424.60638089316) * invT2; + // reverse + phi_r = sc[27] * sc[32]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[33]) + (h_RT[27] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[CH4] + dqdci = -k_r * sc[32]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1706] += dqdci; // dwdot[HCO]/d[CH4] + J[1707] -= dqdci; // dwdot[CH2O]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[33]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1769] -= dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[27]; + J[2011] += dqdci; // dwdot[CH4]/d[HCO] + J[2012] -= dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[28]; + J[2073] += dqdci; // dwdot[CH4]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 121: CH2O + CH3O <=> CH3OH + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[33] * sc[35]; + k_f = 662000 * exp(-(1154.37903135603) * invT); + dlnkfdT = (1154.37903135603) * invT2; + // reverse + phi_r = sc[32] * sc[37]; + Kc = exp(-g_RT[32] + g_RT[33] + g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[35]) + (h_RT[32] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[HCO] + dqdci = -k_r * sc[37]; + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + J[2019] -= dqdci; // dwdot[CH3O]/d[HCO] + J[2021] += dqdci; // dwdot[CH3OH]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[35]; + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[33]; + J[2202] += dqdci; // dwdot[HCO]/d[CH3O] + J[2203] -= dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[32]; + J[2326] += dqdci; // dwdot[HCO]/d[CH3OH] + J[2327] -= dqdci; // dwdot[CH2O]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 122: CH2O + CH3O2 <=> CH3O2H + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[33]; + k_f = 1990000 * exp(-(5867.50632328303) * invT); + dlnkfdT = (5867.50632328303) * invT2; + // reverse + phi_r = sc[30] * sc[32]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[33]) + (h_RT[30] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[CH3O2] + dqdci = +k_f * sc[33]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1830] += dqdci; // dwdot[HCO]/d[CH3O2] + J[1831] -= dqdci; // dwdot[CH2O]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[32]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1892] += dqdci; // dwdot[HCO]/d[CH3O2H] + J[1893] -= dqdci; // dwdot[CH2O]/d[CH3O2H] + // d()/d[HCO] + dqdci = -k_r * sc[30]; + J[2013] -= dqdci; // dwdot[CH3O2]/d[HCO] + J[2014] += dqdci; // dwdot[CH3O2H]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[29]; + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2076] += dqdci; // dwdot[CH3O2H]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 123: CH2O + OH => CO + H + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[33]; + k_f = 256500 * exp(0.693 * logT - (4714.48597692468) * invT); + dlnkfdT = 0.693 * invT + (4714.48597692468) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[26] += q; // CO + wdot[33] -= q; // CH2O + // d()/d[OH] + dqdci = +k_f * sc[33]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[281] -= dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH2O] + dqdci = +k_f * sc[4]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 126: HCO + O2 <=> CO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[32]; + k_f = 12000 * exp(0.807 * logT - (-365.838516040031) * invT); + dlnkfdT = 0.807 * invT + (-365.838516040031) * invT2; + // reverse + phi_r = sc[10] * sc[26]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[32]) + (h_RT[10] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[O2] + dqdci = +k_f * sc[32]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[404] -= dqdci; // dwdot[HCO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[26]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[652] -= dqdci; // dwdot[HCO]/d[HO2] + // d()/d[CO] + dqdci = -k_r * sc[10]; + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1622] += dqdci; // dwdot[HO2]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[6]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[1994] += dqdci; // dwdot[HO2]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 127: HCO + O <=> CO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[32]; + k_f = 30200000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[26]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[32]) + (h_RT[4] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[O] + dqdci = +k_f * sc[32]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[212] += dqdci; // dwdot[CO]/d[O] + J[218] -= dqdci; // dwdot[HCO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[26]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[280] -= dqdci; // dwdot[HCO]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[4]; + J[1615] -= dqdci; // dwdot[O]/d[CO] + J[1616] += dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[3]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 128: H + HCO <=> CO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[32]; + k_f = 9360000 * exp(0.325 * logT - (-64.4117332230041) * invT); + dlnkfdT = 0.325 * invT + (-64.4117332230041) * invT2; + // reverse + phi_r = sc[1] * sc[26]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[32]) + (h_RT[1] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[H2] + dqdci = -k_r * sc[26]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[88] += dqdci; // dwdot[CO]/d[H2] + J[94] -= dqdci; // dwdot[HCO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[32]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[1]; + J[1613] += dqdci; // dwdot[H2]/d[CO] + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[2]; + J[1985] += dqdci; // dwdot[H2]/d[HCO] + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 129: HCO + OH <=> CO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[32]; + k_f = 30110000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[26]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[32]) + (h_RT[5] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[OH] + dqdci = +k_f * sc[32]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[280] -= dqdci; // dwdot[HCO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[26]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[336] += dqdci; // dwdot[CO]/d[H2O] + J[342] -= dqdci; // dwdot[HCO]/d[H2O] + // d()/d[CO] + dqdci = -k_r * sc[5]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1617] += dqdci; // dwdot[H2O]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[4]; + J[1988] -= dqdci; // dwdot[OH]/d[HCO] + J[1989] += dqdci; // dwdot[H2O]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 130: CH3 + HCO <=> CH4 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[32]; + k_f = 26500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[27]; + Kc = exp(-g_RT[26] - g_RT[27] + g_RT[28] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[32]) + (h_RT[26] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[32] -= q; // HCO + // d()/d[CO] + dqdci = -k_r * sc[27]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1639] += dqdci; // dwdot[CH4]/d[CO] + J[1640] -= dqdci; // dwdot[CH3]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[CH4] + dqdci = -k_r * sc[26]; + J[1700] += dqdci; // dwdot[CO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1706] -= dqdci; // dwdot[HCO]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[32]; + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1768] -= dqdci; // dwdot[HCO]/d[CH3] + // d()/d[HCO] + dqdci = +k_f * sc[28]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2011] += dqdci; // dwdot[CH4]/d[HCO] + J[2012] -= dqdci; // dwdot[CH3]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 131: 2 HCO <=> CH2O + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[32] * sc[32]); + k_f = 27000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[33]; + Kc = exp(-g_RT[26] + 2.000000 * g_RT[32] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[32]) + (h_RT[26] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= 2 * q; // HCO + wdot[33] += q; // CH2O + // d()/d[CO] + dqdci = -k_r * sc[33]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] += -2 * dqdci; // dwdot[HCO]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + // d()/d[HCO] + dqdci = +k_f * 2.000000 * sc[32]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] += -2 * dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[26]; + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2078] += -2 * dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] += -2 * dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 132: HCO + O <=> CO2 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[32]; + k_f = 30000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[2] * sc[25]; + Kc = exp(-g_RT[2] + g_RT[3] - g_RT[25] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[32]) + (h_RT[2] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[25] += q; // CO2 + wdot[32] -= q; // HCO + // d()/d[H] + dqdci = -k_r * sc[25]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[149] += dqdci; // dwdot[CO2]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[32]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[218] -= dqdci; // dwdot[HCO]/d[O] + // d()/d[CO2] + dqdci = -k_r * sc[2]; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1582] -= dqdci; // dwdot[HCO]/d[CO2] + // d()/d[HCO] + dqdci = +k_f * sc[3]; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2009] += dqdci; // dwdot[CO2]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 133: HCO + HO2 => CO2 + H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[32]; + k_f = 30000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[25] += q; // CO2 + wdot[32] -= q; // HCO + // d()/d[HO2] + dqdci = +k_f * sc[32]; + J[622] += dqdci; // dwdot[H]/d[HO2] + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[645] += dqdci; // dwdot[CO2]/d[HO2] + J[652] -= dqdci; // dwdot[HCO]/d[HO2] + // d()/d[HCO] + dqdci = +k_f * sc[10]; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[1994] -= dqdci; // dwdot[HO2]/d[HCO] + J[2009] += dqdci; // dwdot[CO2]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 134: 2 HCO => 2 CO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[32] * sc[32]); + k_f = 3000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[1] += q; // H2 + wdot[26] += 2 * q; // CO + wdot[32] -= 2 * q; // HCO + // d()/d[HCO] + dqdci = +k_f * 2.000000 * sc[32]; + J[1985] += dqdci; // dwdot[H2]/d[HCO] + J[2010] += 2 * dqdci; // dwdot[CO]/d[HCO] + J[2016] += -2 * dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3814] += -2 * dqdT; // dwdot[HCO]/dT + + // reaction 139: 2 CH3 <=> C2H5 + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = (sc[28] * sc[28]); + k_f = 310000000 * exp(-0.362 * logT - (6729.26486347361) * invT); + dlnkfdT = -0.362 * invT + (6729.26486347361) * invT2; + // reverse + phi_r = sc[2] * sc[38]; + Kc = exp(-g_RT[2] + 2.000000 * g_RT[28] - g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[28]) + (h_RT[2] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[28] -= 2 * q; // CH3 + wdot[38] += q; // C2H5 + // d()/d[H] + dqdci = -k_r * sc[38]; + J[126] += dqdci; // dwdot[H]/d[H] + J[152] += -2 * dqdci; // dwdot[CH3]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + // d()/d[CH3] + dqdci = +k_f * 2.000000 * sc[28]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1764] += -2 * dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[2]; + J[2358] += dqdci; // dwdot[H]/d[C2H5] + J[2384] += -2 * dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3810] += -2 * dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + + // reaction 140: C2H6 + O2 <=> C2H5 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[39]; + k_f = 60300000 * exp(-(26101.8484552908) * invT); + dlnkfdT = (26101.8484552908) * invT2; + // reverse + phi_r = sc[10] * sc[38]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[39]) + (h_RT[10] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[O2] + dqdci = +k_f * sc[39]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[410] += dqdci; // dwdot[C2H5]/d[O2] + J[411] -= dqdci; // dwdot[C2H6]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[38]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[658] += dqdci; // dwdot[C2H5]/d[HO2] + J[659] -= dqdci; // dwdot[C2H6]/d[HO2] + // d()/d[C2H5] + dqdci = -k_r * sc[10]; + J[2362] -= dqdci; // dwdot[O2]/d[C2H5] + J[2366] += dqdci; // dwdot[HO2]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[6]; + J[2424] -= dqdci; // dwdot[O2]/d[C2H6] + J[2428] += dqdci; // dwdot[HO2]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 141: C2H6 + O <=> C2H5 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[39]; + k_f = 3.55 * exp(2.4 * logT - (2933.75316164152) * invT); + dlnkfdT = 2.4 * invT + (2933.75316164152) * invT2; + // reverse + phi_r = sc[4] * sc[38]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[39]) + (h_RT[4] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[O] + dqdci = +k_f * sc[39]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[224] += dqdci; // dwdot[C2H5]/d[O] + J[225] -= dqdci; // dwdot[C2H6]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[38]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[286] += dqdci; // dwdot[C2H5]/d[OH] + J[287] -= dqdci; // dwdot[C2H6]/d[OH] + // d()/d[C2H5] + dqdci = -k_r * sc[4]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2360] += dqdci; // dwdot[OH]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[3]; + J[2421] -= dqdci; // dwdot[O]/d[C2H6] + J[2422] += dqdci; // dwdot[OH]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 142: C2H6 + H <=> C2H5 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[39]; + k_f = 0.00735 * exp(3.1 * logT - (2687.1769953972) * invT); + dlnkfdT = 3.1 * invT + (2687.1769953972) * invT2; + // reverse + phi_r = sc[1] * sc[38]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[39]) + (h_RT[1] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[H2] + dqdci = -k_r * sc[38]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[100] += dqdci; // dwdot[C2H5]/d[H2] + J[101] -= dqdci; // dwdot[C2H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[39]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + J[163] -= dqdci; // dwdot[C2H6]/d[H] + // d()/d[C2H5] + dqdci = -k_r * sc[1]; + J[2357] += dqdci; // dwdot[H2]/d[C2H5] + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[2]; + J[2419] += dqdci; // dwdot[H2]/d[C2H6] + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 143: C2H6 + H <=> C2H5 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[39]; + k_f = 326000000 * exp(-(6894.06832152466) * invT); + dlnkfdT = (6894.06832152466) * invT2; + // reverse + phi_r = sc[1] * sc[38]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[39]) + (h_RT[1] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[H2] + dqdci = -k_r * sc[38]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[100] += dqdci; // dwdot[C2H5]/d[H2] + J[101] -= dqdci; // dwdot[C2H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[39]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + J[163] -= dqdci; // dwdot[C2H6]/d[H] + // d()/d[C2H5] + dqdci = -k_r * sc[1]; + J[2357] += dqdci; // dwdot[H2]/d[C2H5] + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[2]; + J[2419] += dqdci; // dwdot[H2]/d[C2H6] + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 144: C2H6 + OH <=> C2H5 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[39]; + k_f = 1.6139 * exp(2.224 * logT - (372.999289194432) * invT); + dlnkfdT = 2.224 * invT + (372.999289194432) * invT2; + // reverse + phi_r = sc[5] * sc[38]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[39]) + (h_RT[5] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[OH] + dqdci = +k_f * sc[39]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[286] += dqdci; // dwdot[C2H5]/d[OH] + J[287] -= dqdci; // dwdot[C2H6]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[38]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[348] += dqdci; // dwdot[C2H5]/d[H2O] + J[349] -= dqdci; // dwdot[C2H6]/d[H2O] + // d()/d[C2H5] + dqdci = -k_r * sc[5]; + J[2360] -= dqdci; // dwdot[OH]/d[C2H5] + J[2361] += dqdci; // dwdot[H2O]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[4]; + J[2422] -= dqdci; // dwdot[OH]/d[C2H6] + J[2423] += dqdci; // dwdot[H2O]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 145: C2H6 + HO2 <=> C2H5 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[39]; + k_f = 2.216e-05 * exp(3.59 * logT - (7850.17998655363) * invT); + dlnkfdT = 3.59 * invT + (7850.17998655363) * invT2; + // reverse + phi_r = sc[9] * sc[38]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[39]) + (h_RT[9] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[H2O2] + dqdci = -k_r * sc[38]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[596] += dqdci; // dwdot[C2H5]/d[H2O2] + J[597] -= dqdci; // dwdot[C2H6]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[39]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[658] += dqdci; // dwdot[C2H5]/d[HO2] + J[659] -= dqdci; // dwdot[C2H6]/d[HO2] + // d()/d[C2H5] + dqdci = -k_r * sc[9]; + J[2365] += dqdci; // dwdot[H2O2]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[10]; + J[2427] += dqdci; // dwdot[H2O2]/d[C2H6] + J[2428] -= dqdci; // dwdot[HO2]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 146: C2H6 + CH3 <=> C2H5 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[39]; + k_f = 3.45e-05 * exp(3.44 * logT - (5228.92437437684) * invT); + dlnkfdT = 3.44 * invT + (5228.92437437684) * invT2; + // reverse + phi_r = sc[27] * sc[38]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[39]) + (h_RT[27] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[CH4] + dqdci = -k_r * sc[38]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1712] += dqdci; // dwdot[C2H5]/d[CH4] + J[1713] -= dqdci; // dwdot[C2H6]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[39]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1775] -= dqdci; // dwdot[C2H6]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[27]; + J[2383] += dqdci; // dwdot[CH4]/d[C2H5] + J[2384] -= dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[28]; + J[2445] += dqdci; // dwdot[CH4]/d[C2H6] + J[2446] -= dqdci; // dwdot[CH3]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 147: C2H6 + CH3O <=> C2H5 + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[35] * sc[39]; + k_f = 241000 * exp(-(3567.80616055546) * invT); + dlnkfdT = (3567.80616055546) * invT2; + // reverse + phi_r = sc[37] * sc[38]; + Kc = exp(g_RT[35] - g_RT[37] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35] + h_RT[39]) + (h_RT[37] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[CH3O] + dqdci = +k_f * sc[39]; + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + J[2208] += dqdci; // dwdot[C2H5]/d[CH3O] + J[2209] -= dqdci; // dwdot[C2H6]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[38]; + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2332] += dqdci; // dwdot[C2H5]/d[CH3OH] + J[2333] -= dqdci; // dwdot[C2H6]/d[CH3OH] + // d()/d[C2H5] + dqdci = -k_r * sc[37]; + J[2391] -= dqdci; // dwdot[CH3O]/d[C2H5] + J[2393] += dqdci; // dwdot[CH3OH]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[35]; + J[2453] -= dqdci; // dwdot[CH3O]/d[C2H6] + J[2455] += dqdci; // dwdot[CH3OH]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 148: C2H6 + CH3O2 <=> C2H5 + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[39]; + k_f = 4.04e-05 * exp(3.55 * logT - (8504.36165209976) * invT); + dlnkfdT = 3.55 * invT + (8504.36165209976) * invT2; + // reverse + phi_r = sc[30] * sc[38]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[39]) + (h_RT[30] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[CH3O2] + dqdci = +k_f * sc[39]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1836] += dqdci; // dwdot[C2H5]/d[CH3O2] + J[1837] -= dqdci; // dwdot[C2H6]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[38]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1898] += dqdci; // dwdot[C2H5]/d[CH3O2H] + J[1899] -= dqdci; // dwdot[C2H6]/d[CH3O2H] + // d()/d[C2H5] + dqdci = -k_r * sc[30]; + J[2385] -= dqdci; // dwdot[CH3O2]/d[C2H5] + J[2386] += dqdci; // dwdot[CH3O2H]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[29]; + J[2447] -= dqdci; // dwdot[CH3O2]/d[C2H6] + J[2448] += dqdci; // dwdot[CH3O2H]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 149: C2H5O2 + C2H6 <=> C2H5 + C2H5O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[39] * sc[45]; + k_f = 5.88e-05 * exp(3.49 * logT - (8605.00498526071) * invT); + dlnkfdT = 3.49 * invT + (8605.00498526071) * invT2; + // reverse + phi_r = sc[38] * sc[46]; + Kc = exp(-g_RT[38] + g_RT[39] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[39] + h_RT[45]) + (h_RT[38] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[C2H5] + dqdci = -k_r * sc[46]; + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + J[2401] -= dqdci; // dwdot[C2H5O2]/d[C2H5] + J[2402] += dqdci; // dwdot[C2H5O2H]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[45]; + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + J[2463] -= dqdci; // dwdot[C2H5O2]/d[C2H6] + J[2464] += dqdci; // dwdot[C2H5O2H]/d[C2H6] + // d()/d[C2H5O2] + dqdci = +k_f * sc[39]; + J[2828] += dqdci; // dwdot[C2H5]/d[C2H5O2] + J[2829] -= dqdci; // dwdot[C2H6]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[38]; + J[2890] += dqdci; // dwdot[C2H5]/d[C2H5O2H] + J[2891] -= dqdci; // dwdot[C2H6]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 151: C2H5 + H <=> C2H4 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[38]; + k_f = 181000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[34]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[38]) + (h_RT[1] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[H2] + dqdci = -k_r * sc[34]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[96] += dqdci; // dwdot[C2H4]/d[H2] + J[100] -= dqdci; // dwdot[C2H5]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[38]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + J[162] -= dqdci; // dwdot[C2H5]/d[H] + // d()/d[C2H4] + dqdci = -k_r * sc[1]; + J[2109] += dqdci; // dwdot[H2]/d[C2H4] + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[2]; + J[2357] += dqdci; // dwdot[H2]/d[C2H5] + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 152: 2 C2H4 <=> C2H3 + C2H5 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[34] * sc[34]); + k_f = 482000000 * exp(-(35995.0881050116) * invT); + dlnkfdT = (35995.0881050116) * invT2; + // reverse + phi_r = sc[38] * sc[40]; + Kc = exp(2.000000 * g_RT[34] - g_RT[38] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[34]) + (h_RT[38] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= 2 * q; // C2H4 + wdot[38] += q; // C2H5 + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * 2.000000 * sc[34]; + J[2142] += -2 * dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[40]; + J[2390] += -2 * dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2396] += dqdci; // dwdot[C2H3]/d[C2H5] + // d()/d[C2H3] + dqdci = -k_r * sc[38]; + J[2514] += -2 * dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] += dqdci; // dwdot[C2H5]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] += -2 * dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 153: C2H5 + CH3 <=> C2H4 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[38]; + k_f = 0.0118 * exp(2.45 * logT - (-1469.89588081559) * invT); + dlnkfdT = 2.45 * invT + (-1469.89588081559) * invT2; + // reverse + phi_r = sc[27] * sc[34]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[38]) + (h_RT[27] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[CH4] + dqdci = -k_r * sc[34]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1708] += dqdci; // dwdot[C2H4]/d[CH4] + J[1712] -= dqdci; // dwdot[C2H5]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[38]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + J[1774] -= dqdci; // dwdot[C2H5]/d[CH3] + // d()/d[C2H4] + dqdci = -k_r * sc[27]; + J[2135] += dqdci; // dwdot[CH4]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[28]; + J[2383] += dqdci; // dwdot[CH4]/d[C2H5] + J[2384] -= dqdci; // dwdot[CH3]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 154: C2H5 + O <=> C2H5O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[38]; + k_f = 31700000 * exp(0.03 * logT - (-198.26736632706) * invT); + dlnkfdT = 0.03 * invT + (-198.26736632706) * invT2; + // reverse + phi_r = sc[47]; + Kc = refCinv * exp(g_RT[3] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[38]) + (h_RT[47]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[O] + dqdci = +k_f * sc[38]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[224] -= dqdci; // dwdot[C2H5]/d[O] + J[233] += dqdci; // dwdot[C2H5O]/d[O] + // d()/d[C2H5] + dqdci = +k_f * sc[3]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r; + J[2917] -= dqdci; // dwdot[O]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 155: C2H5 + O <=> C2H4 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[38]; + k_f = 3170000 * exp(0.03 * logT - (-198.26736632706) * invT); + dlnkfdT = 0.03 * invT + (-198.26736632706) * invT2; + // reverse + phi_r = sc[4] * sc[34]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[38]) + (h_RT[4] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[O] + dqdci = +k_f * sc[38]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[220] += dqdci; // dwdot[C2H4]/d[O] + J[224] -= dqdci; // dwdot[C2H5]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[34]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[282] += dqdci; // dwdot[C2H4]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + // d()/d[C2H4] + dqdci = -k_r * sc[4]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2112] += dqdci; // dwdot[OH]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[3]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2360] += dqdci; // dwdot[OH]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 156: C2H5 + OH <=> C2H4 + H2O + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[38]; + k_f = 7.94060000000001e+16 * exp(-2.9892 * logT - (1943.72469333731) * invT); + dlnkfdT = -2.9892 * invT + (1943.72469333731) * invT2; + // reverse + phi_r = sc[5] * sc[34]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[38]) + (h_RT[5] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[OH] + dqdci = +k_f * sc[38]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[282] += dqdci; // dwdot[C2H4]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[34]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[344] += dqdci; // dwdot[C2H4]/d[H2O] + J[348] -= dqdci; // dwdot[C2H5]/d[H2O] + // d()/d[C2H4] + dqdci = -k_r * sc[5]; + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2113] += dqdci; // dwdot[H2O]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[4]; + J[2360] -= dqdci; // dwdot[OH]/d[C2H5] + J[2361] += dqdci; // dwdot[H2O]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 157: C2H5 + OH <=> CH2OH + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[38]; + k_f = 6.5278e+15 * exp(-2.3515 * logT - (3030.72301314209) * invT); + dlnkfdT = -2.3515 * invT + (3030.72301314209) * invT2; + // reverse + phi_r = sc[28] * sc[44]; + Kc = exp(g_RT[4] - g_RT[28] + g_RT[38] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[38]) + (h_RT[28] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[28] += q; // CH3 + wdot[38] -= q; // C2H5 + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[38]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[44]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1774] -= dqdci; // dwdot[C2H5]/d[CH3] + J[1780] += dqdci; // dwdot[CH2OH]/d[CH3] + // d()/d[C2H5] + dqdci = +k_f * sc[4]; + J[2360] -= dqdci; // dwdot[OH]/d[C2H5] + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2400] += dqdci; // dwdot[CH2OH]/d[C2H5] + // d()/d[CH2OH] + dqdci = -k_r * sc[28]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2756] += dqdci; // dwdot[CH3]/d[CH2OH] + J[2766] -= dqdci; // dwdot[C2H5]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 158: C2H5 + HO2 <=> C2H5O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[38]; + k_f = 30000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[47]; + Kc = exp(-g_RT[4] + g_RT[10] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[38]) + (h_RT[4] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[OH] + dqdci = -k_r * sc[47]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + J[295] += dqdci; // dwdot[C2H5O]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[38]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[658] -= dqdci; // dwdot[C2H5]/d[HO2] + J[667] += dqdci; // dwdot[C2H5O]/d[HO2] + // d()/d[C2H5] + dqdci = +k_f * sc[10]; + J[2360] += dqdci; // dwdot[OH]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r * sc[4]; + J[2918] += dqdci; // dwdot[OH]/d[C2H5O] + J[2924] -= dqdci; // dwdot[HO2]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 159: C2H5 + HO2 <=> C2H4 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[38]; + k_f = 6200000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[9] * sc[34]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[38]) + (h_RT[9] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[H2O2] + dqdci = -k_r * sc[34]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[592] += dqdci; // dwdot[C2H4]/d[H2O2] + J[596] -= dqdci; // dwdot[C2H5]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[38]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] += dqdci; // dwdot[C2H4]/d[HO2] + J[658] -= dqdci; // dwdot[C2H5]/d[HO2] + // d()/d[C2H4] + dqdci = -k_r * sc[9]; + J[2117] += dqdci; // dwdot[H2O2]/d[C2H4] + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[10]; + J[2365] += dqdci; // dwdot[H2O2]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 160: C2H5 + CH3O2 <=> C2H5O + CH3O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[38]; + k_f = 8000000 * exp(-(-503.21666580472) * invT); + dlnkfdT = (-503.21666580472) * invT2; + // reverse + phi_r = sc[35] * sc[47]; + Kc = exp(g_RT[29] - g_RT[35] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[38]) + (h_RT[35] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[CH3O2] + dqdci = +k_f * sc[38]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + J[1836] -= dqdci; // dwdot[C2H5]/d[CH3O2] + J[1845] += dqdci; // dwdot[C2H5O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[47]; + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2208] -= dqdci; // dwdot[C2H5]/d[CH3O] + J[2217] += dqdci; // dwdot[C2H5O]/d[CH3O] + // d()/d[C2H5] + dqdci = +k_f * sc[29]; + J[2385] -= dqdci; // dwdot[CH3O2]/d[C2H5] + J[2391] += dqdci; // dwdot[CH3O]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r * sc[35]; + J[2943] -= dqdci; // dwdot[CH3O2]/d[C2H5O] + J[2949] += dqdci; // dwdot[CH3O]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 161: C2H5 + O2 <=> C2H5O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[38]; + k_f = 3.97999999999999e+36 * exp(-9.86 * logT - (4088.13219299754) * invT); + dlnkfdT = -9.86 * invT + (4088.13219299754) * invT2; + // reverse + phi_r = sc[45]; + Kc = refCinv * exp(g_RT[6] + g_RT[38] - g_RT[45]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[38]) + (h_RT[45]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[38] -= q; // C2H5 + wdot[45] += q; // C2H5O2 + // d()/d[O2] + dqdci = +k_f * sc[38]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[410] -= dqdci; // dwdot[C2H5]/d[O2] + J[417] += dqdci; // dwdot[C2H5O2]/d[O2] + // d()/d[C2H5] + dqdci = +k_f * sc[6]; + J[2362] -= dqdci; // dwdot[O2]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2401] += dqdci; // dwdot[C2H5O2]/d[C2H5] + // d()/d[C2H5O2] + dqdci = -k_r; + J[2796] -= dqdci; // dwdot[O2]/d[C2H5O2] + J[2828] -= dqdci; // dwdot[C2H5]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + + // reaction 162: C2H4 + HO2 <=> C2H5 + O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[34]; + k_f = + 370.875393823943 * exp(0.80733711223654 * logT - (6096.81485132986) * invT); + dlnkfdT = 0.80733711223654 * invT + (6096.81485132986) * invT2; + // reverse + phi_r = sc[6] * sc[38]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[34] - g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[34]) + (h_RT[6] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + // d()/d[O2] + dqdci = -k_r * sc[38]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[406] -= dqdci; // dwdot[C2H4]/d[O2] + J[410] += dqdci; // dwdot[C2H5]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[34]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[658] += dqdci; // dwdot[C2H5]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[10]; + J[2114] += dqdci; // dwdot[O2]/d[C2H4] + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[6]; + J[2362] += dqdci; // dwdot[O2]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + + // reaction 163: C2H4 + HO2 <=> C2H5O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[34]; + k_f = 6.37279766479263e+41 * + exp(-12.1533508749782 * logT - (10511.7425110769) * invT); + dlnkfdT = -12.1533508749782 * invT + (10511.7425110769) * invT2; + // reverse + phi_r = sc[45]; + Kc = refCinv * exp(g_RT[10] + g_RT[34] - g_RT[45]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[34]) + (h_RT[45]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[34] -= q; // C2H4 + wdot[45] += q; // C2H5O2 + // d()/d[HO2] + dqdci = +k_f * sc[34]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[665] += dqdci; // dwdot[C2H5O2]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[10]; + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2153] += dqdci; // dwdot[C2H5O2]/d[C2H4] + // d()/d[C2H5O2] + dqdci = -k_r; + J[2800] -= dqdci; // dwdot[HO2]/d[C2H5O2] + J[2824] -= dqdci; // dwdot[C2H4]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + + // reaction 164: C2H5O2 + H <=> C2H5O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[45]; + k_f = 96000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[47]; + Kc = exp(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[45]) + (h_RT[4] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[H] + dqdci = +k_f * sc[45]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[169] -= dqdci; // dwdot[C2H5O2]/d[H] + J[171] += dqdci; // dwdot[C2H5O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[47]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[293] -= dqdci; // dwdot[C2H5O2]/d[OH] + J[295] += dqdci; // dwdot[C2H5O]/d[OH] + // d()/d[C2H5O2] + dqdci = +k_f * sc[2]; + J[2792] -= dqdci; // dwdot[H]/d[C2H5O2] + J[2794] += dqdci; // dwdot[OH]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[4]; + J[2916] -= dqdci; // dwdot[H]/d[C2H5O] + J[2918] += dqdci; // dwdot[OH]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 165: C2H5O2 + O <=> C2H5O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[45]; + k_f = 28500 * exp(1 * logT - (-364.328866042617) * invT); + dlnkfdT = 1 * invT + (-364.328866042617) * invT2; + // reverse + phi_r = sc[6] * sc[47]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[45]) + (h_RT[6] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[O] + dqdci = +k_f * sc[45]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[231] -= dqdci; // dwdot[C2H5O2]/d[O] + J[233] += dqdci; // dwdot[C2H5O]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[47]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[417] -= dqdci; // dwdot[C2H5O2]/d[O2] + J[419] += dqdci; // dwdot[C2H5O]/d[O2] + // d()/d[C2H5O2] + dqdci = +k_f * sc[3]; + J[2793] -= dqdci; // dwdot[O]/d[C2H5O2] + J[2796] += dqdci; // dwdot[O2]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[6]; + J[2917] -= dqdci; // dwdot[O]/d[C2H5O] + J[2920] += dqdci; // dwdot[O2]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 166: C2H5O2 + HO2 <=> C2H5O2H + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[45]; + k_f = 362000 * exp(-(-637.57551557458) * invT); + dlnkfdT = (-637.57551557458) * invT2; + // reverse + phi_r = sc[6] * sc[46]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[45]) + (h_RT[6] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[O2] + dqdci = -k_r * sc[46]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[417] -= dqdci; // dwdot[C2H5O2]/d[O2] + J[418] += dqdci; // dwdot[C2H5O2H]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[45]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[665] -= dqdci; // dwdot[C2H5O2]/d[HO2] + J[666] += dqdci; // dwdot[C2H5O2H]/d[HO2] + // d()/d[C2H5O2] + dqdci = +k_f * sc[10]; + J[2796] += dqdci; // dwdot[O2]/d[C2H5O2] + J[2800] -= dqdci; // dwdot[HO2]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[6]; + J[2858] += dqdci; // dwdot[O2]/d[C2H5O2H] + J[2862] -= dqdci; // dwdot[HO2]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 167: C2H5O2 + CO <=> C2H5O + CO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[26] * sc[45]; + k_f = 0.16 * exp(2.18 * logT - (9027.70698453667) * invT); + dlnkfdT = 2.18 * invT + (9027.70698453667) * invT2; + // reverse + phi_r = sc[25] * sc[47]; + Kc = exp(-g_RT[25] + g_RT[26] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[26] + h_RT[45]) + (h_RT[25] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[CO2] + dqdci = -k_r * sc[47]; + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + J[1595] -= dqdci; // dwdot[C2H5O2]/d[CO2] + J[1597] += dqdci; // dwdot[C2H5O]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[45]; + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + J[1657] -= dqdci; // dwdot[C2H5O2]/d[CO] + J[1659] += dqdci; // dwdot[C2H5O]/d[CO] + // d()/d[C2H5O2] + dqdci = +k_f * sc[26]; + J[2815] += dqdci; // dwdot[CO2]/d[C2H5O2] + J[2816] -= dqdci; // dwdot[CO]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[25]; + J[2939] += dqdci; // dwdot[CO2]/d[C2H5O] + J[2940] -= dqdci; // dwdot[CO]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 168: C2H5O2 + CH3 <=> C2H5O + CH3O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[45]; + k_f = 5100000 * exp(-(-710.038715450459) * invT); + dlnkfdT = (-710.038715450459) * invT2; + // reverse + phi_r = sc[35] * sc[47]; + Kc = exp(g_RT[28] - g_RT[35] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[45]) + (h_RT[35] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[CH3] + dqdci = +k_f * sc[45]; + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + J[1781] -= dqdci; // dwdot[C2H5O2]/d[CH3] + J[1783] += dqdci; // dwdot[C2H5O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[47]; + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2215] -= dqdci; // dwdot[C2H5O2]/d[CH3O] + J[2217] += dqdci; // dwdot[C2H5O]/d[CH3O] + // d()/d[C2H5O2] + dqdci = +k_f * sc[28]; + J[2818] -= dqdci; // dwdot[CH3]/d[C2H5O2] + J[2825] += dqdci; // dwdot[CH3O]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[35]; + J[2942] -= dqdci; // dwdot[CH3]/d[C2H5O] + J[2949] += dqdci; // dwdot[CH3O]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 169: C2H5O2 + CH4 <=> C2H5O2H + CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[27] * sc[45]; + k_f = 1.24e-05 * exp(3.69 * logT - (10718.5149816405) * invT); + dlnkfdT = 3.69 * invT + (10718.5149816405) * invT2; + // reverse + phi_r = sc[28] * sc[46]; + Kc = exp(g_RT[27] - g_RT[28] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[27] + h_RT[45]) + (h_RT[28] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[CH4] + dqdci = +k_f * sc[45]; + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + J[1719] -= dqdci; // dwdot[C2H5O2]/d[CH4] + J[1720] += dqdci; // dwdot[C2H5O2H]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[46]; + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1781] -= dqdci; // dwdot[C2H5O2]/d[CH3] + J[1782] += dqdci; // dwdot[C2H5O2H]/d[CH3] + // d()/d[C2H5O2] + dqdci = +k_f * sc[27]; + J[2817] -= dqdci; // dwdot[CH4]/d[C2H5O2] + J[2818] += dqdci; // dwdot[CH3]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[28]; + J[2879] -= dqdci; // dwdot[CH4]/d[C2H5O2H] + J[2880] += dqdci; // dwdot[CH3]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 170: C2H5O2 + CH2O <=> C2H5O2H + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[33] * sc[45]; + k_f = 1584.8 * exp(1.111 * logT - (6289.95671422609) * invT); + dlnkfdT = 1.111 * invT + (6289.95671422609) * invT2; + // reverse + phi_r = sc[32] * sc[46]; + Kc = exp(-g_RT[32] + g_RT[33] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[45]) + (h_RT[32] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[HCO] + dqdci = -k_r * sc[46]; + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + J[2029] -= dqdci; // dwdot[C2H5O2]/d[HCO] + J[2030] += dqdci; // dwdot[C2H5O2H]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[45]; + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2091] -= dqdci; // dwdot[C2H5O2]/d[CH2O] + J[2092] += dqdci; // dwdot[C2H5O2H]/d[CH2O] + // d()/d[C2H5O2] + dqdci = +k_f * sc[33]; + J[2822] += dqdci; // dwdot[HCO]/d[C2H5O2] + J[2823] -= dqdci; // dwdot[CH2O]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[32]; + J[2884] += dqdci; // dwdot[HCO]/d[C2H5O2H] + J[2885] -= dqdci; // dwdot[CH2O]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 171: C2H5O2 + CH2O <=> C2H5O2H + CO + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[33] * sc[45]; + k_f = 245400000 * exp(0.027 * logT - (15163.5787556934) * invT); + dlnkfdT = 0.027 * invT + (15163.5787556934) * invT2; + // reverse + phi_r = sc[2] * sc[26] * sc[46]; + Kc = refC * exp(-g_RT[2] - g_RT[26] + g_RT[33] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[45]) + (h_RT[2] + h_RT[26] + h_RT[46]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[26] += q; // CO + wdot[33] -= q; // CH2O + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[H] + dqdci = -k_r * sc[26] * sc[46]; + J[126] += dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[157] -= dqdci; // dwdot[CH2O]/d[H] + J[169] -= dqdci; // dwdot[C2H5O2]/d[H] + J[170] += dqdci; // dwdot[C2H5O2H]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[2] * sc[46]; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1645] -= dqdci; // dwdot[CH2O]/d[CO] + J[1657] -= dqdci; // dwdot[C2H5O2]/d[CO] + J[1658] += dqdci; // dwdot[C2H5O2H]/d[CO] + // d()/d[CH2O] + dqdci = +k_f * sc[45]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2091] -= dqdci; // dwdot[C2H5O2]/d[CH2O] + J[2092] += dqdci; // dwdot[C2H5O2H]/d[CH2O] + // d()/d[C2H5O2] + dqdci = +k_f * sc[33]; + J[2792] += dqdci; // dwdot[H]/d[C2H5O2] + J[2816] += dqdci; // dwdot[CO]/d[C2H5O2] + J[2823] -= dqdci; // dwdot[CH2O]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[2] * sc[26]; + J[2854] += dqdci; // dwdot[H]/d[C2H5O2H] + J[2878] += dqdci; // dwdot[CO]/d[C2H5O2H] + J[2885] -= dqdci; // dwdot[CH2O]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 172: C2H5 + C2H5O2 <=> 2 C2H5O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[38] * sc[45]; + k_f = 5100000 * exp(-(-710.038715450459) * invT); + dlnkfdT = (-710.038715450459) * invT2; + // reverse + phi_r = (sc[47] * sc[47]); + Kc = exp(g_RT[38] + g_RT[45] - 2.000000 * g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[38] + h_RT[45]) + (2.000000 * h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] -= q; // C2H5 + wdot[45] -= q; // C2H5O2 + wdot[47] += 2 * q; // C2H5O + // d()/d[C2H5] + dqdci = +k_f * sc[45]; + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2401] -= dqdci; // dwdot[C2H5O2]/d[C2H5] + J[2403] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O2] + dqdci = +k_f * sc[38]; + J[2828] -= dqdci; // dwdot[C2H5]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * 2.000000 * sc[47]; + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += 2 * dqdT; // dwdot[C2H5O]/dT + + // reaction 173: 2 C2H5O2 <=> 2 C2H5O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[45] * sc[45]); + k_f = 14000000000 * exp(-1.61 * logT - (935.982998396779) * invT); + dlnkfdT = -1.61 * invT + (935.982998396779) * invT2; + // reverse + phi_r = sc[6] * (sc[47] * sc[47]); + Kc = refC * exp(-g_RT[6] + 2.000000 * g_RT[45] - 2.000000 * g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[45]) + (h_RT[6] + 2.000000 * h_RT[47]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[45] -= 2 * q; // C2H5O2 + wdot[47] += 2 * q; // C2H5O + // d()/d[O2] + dqdci = -k_r * sc[47] * sc[47]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[417] += -2 * dqdci; // dwdot[C2H5O2]/d[O2] + J[419] += 2 * dqdci; // dwdot[C2H5O]/d[O2] + // d()/d[C2H5O2] + dqdci = +k_f * 2.000000 * sc[45]; + J[2796] += dqdci; // dwdot[O2]/d[C2H5O2] + J[2835] += -2 * dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[6] * 2.000000 * sc[47]; + J[2920] += dqdci; // dwdot[O2]/d[C2H5O] + J[2959] += -2 * dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3827] += -2 * dqdT; // dwdot[C2H5O2]/dT + J[3829] += 2 * dqdT; // dwdot[C2H5O]/dT + + // reaction 174: C2H5O2H + H <=> C2H5O2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[46]; + k_f = 43000 * exp(-(935.982998396779) * invT); + dlnkfdT = (935.982998396779) * invT2; + // reverse + phi_r = sc[1] * sc[45]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[46]) + (h_RT[1] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[H2] + dqdci = -k_r * sc[45]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[107] += dqdci; // dwdot[C2H5O2]/d[H2] + J[108] -= dqdci; // dwdot[C2H5O2H]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[46]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[169] += dqdci; // dwdot[C2H5O2]/d[H] + J[170] -= dqdci; // dwdot[C2H5O2H]/d[H] + // d()/d[C2H5O2] + dqdci = -k_r * sc[1]; + J[2791] += dqdci; // dwdot[H2]/d[C2H5O2] + J[2792] -= dqdci; // dwdot[H]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[2]; + J[2853] += dqdci; // dwdot[H2]/d[C2H5O2H] + J[2854] -= dqdci; // dwdot[H]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 175: C2H5O2H + H <=> C2H5O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[46]; + k_f = 12000 * exp(-(935.982998396779) * invT); + dlnkfdT = (935.982998396779) * invT2; + // reverse + phi_r = sc[5] * sc[47]; + Kc = exp(g_RT[2] - g_RT[5] + g_RT[46] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[46]) + (h_RT[5] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[5] += q; // H2O + wdot[46] -= q; // C2H5O2H + wdot[47] += q; // C2H5O + // d()/d[H] + dqdci = +k_f * sc[46]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[170] -= dqdci; // dwdot[C2H5O2H]/d[H] + J[171] += dqdci; // dwdot[C2H5O]/d[H] + // d()/d[H2O] + dqdci = -k_r * sc[47]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[356] -= dqdci; // dwdot[C2H5O2H]/d[H2O] + J[357] += dqdci; // dwdot[C2H5O]/d[H2O] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[2]; + J[2854] -= dqdci; // dwdot[H]/d[C2H5O2H] + J[2857] += dqdci; // dwdot[H2O]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + J[2899] += dqdci; // dwdot[C2H5O]/d[C2H5O2H] + // d()/d[C2H5O] + dqdci = -k_r * sc[5]; + J[2916] -= dqdci; // dwdot[H]/d[C2H5O] + J[2919] += dqdci; // dwdot[H2O]/d[C2H5O] + J[2960] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 176: C2H5O2H + O <=> C2H5O2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[46]; + k_f = 8700000 * exp(-(2390.27916257242) * invT); + dlnkfdT = (2390.27916257242) * invT2; + // reverse + phi_r = sc[4] * sc[45]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[46]) + (h_RT[4] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[O] + dqdci = +k_f * sc[46]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[231] += dqdci; // dwdot[C2H5O2]/d[O] + J[232] -= dqdci; // dwdot[C2H5O2H]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[45]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[293] += dqdci; // dwdot[C2H5O2]/d[OH] + J[294] -= dqdci; // dwdot[C2H5O2H]/d[OH] + // d()/d[C2H5O2] + dqdci = -k_r * sc[4]; + J[2793] -= dqdci; // dwdot[O]/d[C2H5O2] + J[2794] += dqdci; // dwdot[OH]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[3]; + J[2855] -= dqdci; // dwdot[O]/d[C2H5O2H] + J[2856] += dqdci; // dwdot[OH]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 177: C2H5O2H + OH <=> C2H5O2 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[46]; + k_f = 1100000 * exp(-(-219.905682956663) * invT); + dlnkfdT = (-219.905682956663) * invT2; + // reverse + phi_r = sc[5] * sc[45]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[46]) + (h_RT[5] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[OH] + dqdci = +k_f * sc[46]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[293] += dqdci; // dwdot[C2H5O2]/d[OH] + J[294] -= dqdci; // dwdot[C2H5O2H]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[45]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[355] += dqdci; // dwdot[C2H5O2]/d[H2O] + J[356] -= dqdci; // dwdot[C2H5O2H]/d[H2O] + // d()/d[C2H5O2] + dqdci = -k_r * sc[5]; + J[2794] -= dqdci; // dwdot[OH]/d[C2H5O2] + J[2795] += dqdci; // dwdot[H2O]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[4]; + J[2856] -= dqdci; // dwdot[OH]/d[C2H5O2H] + J[2857] += dqdci; // dwdot[H2O]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 178: C2H5O2H + HO2 <=> C2H5O2 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[46]; + k_f = 0.041 * exp(2.5 * logT - (5135.82929120297) * invT); + dlnkfdT = 2.5 * invT + (5135.82929120297) * invT2; + // reverse + phi_r = sc[9] * sc[45]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[46]) + (h_RT[9] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[H2O2] + dqdci = -k_r * sc[45]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[603] += dqdci; // dwdot[C2H5O2]/d[H2O2] + J[604] -= dqdci; // dwdot[C2H5O2H]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[46]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[665] += dqdci; // dwdot[C2H5O2]/d[HO2] + J[666] -= dqdci; // dwdot[C2H5O2H]/d[HO2] + // d()/d[C2H5O2] + dqdci = -k_r * sc[9]; + J[2799] += dqdci; // dwdot[H2O2]/d[C2H5O2] + J[2800] -= dqdci; // dwdot[HO2]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[10]; + J[2861] += dqdci; // dwdot[H2O2]/d[C2H5O2H] + J[2862] -= dqdci; // dwdot[HO2]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 179: C2H5O2H <=> C2H5O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[46]; + k_f = 9.26e+52 * exp(-11.91 * logT - (26860.6991873243) * invT); + dlnkfdT = -11.91 * invT + (26860.6991873243) * invT2; + // reverse + phi_r = sc[4] * sc[47]; + Kc = refC * exp(-g_RT[4] + g_RT[46] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[46]) + (h_RT[4] + h_RT[47]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[46] -= q; // C2H5O2H + wdot[47] += q; // C2H5O + // d()/d[OH] + dqdci = -k_r * sc[47]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[294] -= dqdci; // dwdot[C2H5O2H]/d[OH] + J[295] += dqdci; // dwdot[C2H5O]/d[OH] + // d()/d[C2H5O2H] + dqdci = +k_f; + J[2856] += dqdci; // dwdot[OH]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + J[2899] += dqdci; // dwdot[C2H5O]/d[C2H5O2H] + // d()/d[C2H5O] + dqdci = -k_r * sc[4]; + J[2918] += dqdci; // dwdot[OH]/d[C2H5O] + J[2960] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 180: C2H3 + H <=> C2H4 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[40]; + k_f = 8.81999999999999e+23 * exp(-5.236 * logT - (2556.4211769545) * invT); + dlnkfdT = -5.236 * invT + (2556.4211769545) * invT2; + // reverse + phi_r = sc[34]; + Kc = refCinv * exp(g_RT[2] - g_RT[34] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[40]) + (h_RT[34]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + // d()/d[H] + dqdci = +k_f * sc[40]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + J[164] -= dqdci; // dwdot[C2H3]/d[H] + // d()/d[C2H4] + dqdci = -k_r; + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[2]; + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 181: C2H4 + O2 <=> C2H3 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[34]; + k_f = 71700000 * exp(-(30198.0321149412) * invT); + dlnkfdT = (30198.0321149412) * invT2; + // reverse + phi_r = sc[10] * sc[40]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[34]) + (h_RT[10] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[34]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[406] -= dqdci; // dwdot[C2H4]/d[O2] + J[412] += dqdci; // dwdot[C2H3]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[40]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[660] += dqdci; // dwdot[C2H3]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[6]; + J[2114] -= dqdci; // dwdot[O2]/d[C2H4] + J[2118] += dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[10]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2490] += dqdci; // dwdot[HO2]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 182: C2H4 + H <=> C2H3 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[34]; + k_f = 6.189 * exp(2.31 * logT - (6456.21950060797) * invT); + dlnkfdT = 2.31 * invT + (6456.21950060797) * invT2; + // reverse + phi_r = sc[1] * sc[40]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[34]) + (h_RT[1] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[H2] + dqdci = -k_r * sc[40]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[96] -= dqdci; // dwdot[C2H4]/d[H2] + J[102] += dqdci; // dwdot[C2H3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[34]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[164] += dqdci; // dwdot[C2H3]/d[H] + // d()/d[C2H4] + dqdci = +k_f * sc[2]; + J[2109] += dqdci; // dwdot[H2]/d[C2H4] + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[1]; + J[2481] += dqdci; // dwdot[H2]/d[C2H3] + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 183: C2H4 + OH <=> C2H3 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[34]; + k_f = 1.3488e-07 * exp(4.1965 * logT - (-435.59944242054) * invT); + dlnkfdT = 4.1965 * invT + (-435.59944242054) * invT2; + // reverse + phi_r = sc[5] * sc[40]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[34]) + (h_RT[5] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[OH] + dqdci = +k_f * sc[34]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[282] -= dqdci; // dwdot[C2H4]/d[OH] + J[288] += dqdci; // dwdot[C2H3]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[40]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[344] -= dqdci; // dwdot[C2H4]/d[H2O] + J[350] += dqdci; // dwdot[C2H3]/d[H2O] + // d()/d[C2H4] + dqdci = +k_f * sc[4]; + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2113] += dqdci; // dwdot[H2O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[5]; + J[2484] -= dqdci; // dwdot[OH]/d[C2H3] + J[2485] += dqdci; // dwdot[H2O]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 184: C2H4 + HO2 <=> C2H3 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[34]; + k_f = 0.001914 * exp(3.059 * logT - (10466.202145406) * invT); + dlnkfdT = 3.059 * invT + (10466.202145406) * invT2; + // reverse + phi_r = sc[9] * sc[40]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[34]) + (h_RT[9] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[H2O2] + dqdci = -k_r * sc[40]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[592] -= dqdci; // dwdot[C2H4]/d[H2O2] + J[598] += dqdci; // dwdot[C2H3]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[34]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[660] += dqdci; // dwdot[C2H3]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[10]; + J[2117] += dqdci; // dwdot[H2O2]/d[C2H4] + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[9]; + J[2489] += dqdci; // dwdot[H2O2]/d[C2H3] + J[2490] -= dqdci; // dwdot[HO2]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 185: C2H4 + CH3O <=> C2H3 + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[35]; + k_f = 120000 * exp(-(3396.71249418186) * invT); + dlnkfdT = (3396.71249418186) * invT2; + // reverse + phi_r = sc[37] * sc[40]; + Kc = exp(g_RT[34] + g_RT[35] - g_RT[37] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[35]) + (h_RT[37] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * sc[35]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2143] -= dqdci; // dwdot[CH3O]/d[C2H4] + J[2145] += dqdci; // dwdot[CH3OH]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[CH3O] + dqdci = +k_f * sc[34]; + J[2204] -= dqdci; // dwdot[C2H4]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + J[2210] += dqdci; // dwdot[C2H3]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[40]; + J[2328] -= dqdci; // dwdot[C2H4]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2334] += dqdci; // dwdot[C2H3]/d[CH3OH] + // d()/d[C2H3] + dqdci = -k_r * sc[37]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2515] -= dqdci; // dwdot[CH3O]/d[C2H3] + J[2517] += dqdci; // dwdot[CH3OH]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 186: C2H4 + CH3O2 <=> C2H3 + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[34]; + k_f = 0.003828 * exp(3.059 * logT - (10466.202145406) * invT); + dlnkfdT = 3.059 * invT + (10466.202145406) * invT2; + // reverse + phi_r = sc[30] * sc[40]; + Kc = exp(g_RT[29] - g_RT[30] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[34]) + (h_RT[30] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[CH3O2] + dqdci = +k_f * sc[34]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1832] -= dqdci; // dwdot[C2H4]/d[CH3O2] + J[1838] += dqdci; // dwdot[C2H3]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[40]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1894] -= dqdci; // dwdot[C2H4]/d[CH3O2H] + J[1900] += dqdci; // dwdot[C2H3]/d[CH3O2H] + // d()/d[C2H4] + dqdci = +k_f * sc[29]; + J[2137] -= dqdci; // dwdot[CH3O2]/d[C2H4] + J[2138] += dqdci; // dwdot[CH3O2H]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[30]; + J[2509] -= dqdci; // dwdot[CH3O2]/d[C2H3] + J[2510] += dqdci; // dwdot[CH3O2H]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 187: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[45]; + k_f = 0.003828 * exp(3.059 * logT - (10466.202145406) * invT); + dlnkfdT = 3.059 * invT + (10466.202145406) * invT2; + // reverse + phi_r = sc[40] * sc[46]; + Kc = exp(g_RT[34] - g_RT[40] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[45]) + (h_RT[40] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[C2H4] + dqdci = +k_f * sc[45]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + J[2153] -= dqdci; // dwdot[C2H5O2]/d[C2H4] + J[2154] += dqdci; // dwdot[C2H5O2H]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[46]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2525] -= dqdci; // dwdot[C2H5O2]/d[C2H3] + J[2526] += dqdci; // dwdot[C2H5O2H]/d[C2H3] + // d()/d[C2H5O2] + dqdci = +k_f * sc[34]; + J[2824] -= dqdci; // dwdot[C2H4]/d[C2H5O2] + J[2830] += dqdci; // dwdot[C2H3]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[40]; + J[2886] -= dqdci; // dwdot[C2H4]/d[C2H5O2H] + J[2892] += dqdci; // dwdot[C2H3]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 188: C2H4 + CH3 <=> C2H3 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[34]; + k_f = 0.000975564 * exp(2.947 * logT - (7622.72605360989) * invT); + dlnkfdT = 2.947 * invT + (7622.72605360989) * invT2; + // reverse + phi_r = sc[27] * sc[40]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[34]) + (h_RT[27] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[CH4] + dqdci = -k_r * sc[40]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1708] -= dqdci; // dwdot[C2H4]/d[CH4] + J[1714] += dqdci; // dwdot[C2H3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[34]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + J[1776] += dqdci; // dwdot[C2H3]/d[CH3] + // d()/d[C2H4] + dqdci = +k_f * sc[28]; + J[2135] += dqdci; // dwdot[CH4]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[27]; + J[2507] += dqdci; // dwdot[CH4]/d[C2H3] + J[2508] -= dqdci; // dwdot[CH3]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 189: C2H4 + CH3 <=> C2H3 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[34]; + k_f = 8.1297e-11 * exp(4.417 * logT - (4446.32181571734) * invT); + dlnkfdT = 4.417 * invT + (4446.32181571734) * invT2; + // reverse + phi_r = sc[27] * sc[40]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[34]) + (h_RT[27] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[CH4] + dqdci = -k_r * sc[40]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1708] -= dqdci; // dwdot[C2H4]/d[CH4] + J[1714] += dqdci; // dwdot[C2H3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[34]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + J[1776] += dqdci; // dwdot[C2H3]/d[CH3] + // d()/d[C2H4] + dqdci = +k_f * sc[28]; + J[2135] += dqdci; // dwdot[CH4]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[27]; + J[2507] += dqdci; // dwdot[CH4]/d[C2H3] + J[2508] -= dqdci; // dwdot[CH3]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 190: C2H4 + C2H5 <=> C2H3 + C2H6 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[38]; + k_f = 0.000487782 * exp(2.947 * logT - (7622.72605360989) * invT); + dlnkfdT = 2.947 * invT + (7622.72605360989) * invT2; + // reverse + phi_r = sc[39] * sc[40]; + Kc = exp(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[38]) + (h_RT[39] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * sc[38]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + J[2147] += dqdci; // dwdot[C2H6]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[34]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2396] += dqdci; // dwdot[C2H3]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[40]; + J[2452] -= dqdci; // dwdot[C2H4]/d[C2H6] + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2458] += dqdci; // dwdot[C2H3]/d[C2H6] + // d()/d[C2H3] + dqdci = -k_r * sc[39]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] -= dqdci; // dwdot[C2H5]/d[C2H3] + J[2519] += dqdci; // dwdot[C2H6]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 191: C2H4 + C2H5 <=> C2H3 + C2H6 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[38]; + k_f = 4.06485e-11 * exp(4.417 * logT - (4446.32181571734) * invT); + dlnkfdT = 4.417 * invT + (4446.32181571734) * invT2; + // reverse + phi_r = sc[39] * sc[40]; + Kc = exp(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[38]) + (h_RT[39] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * sc[38]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + J[2147] += dqdci; // dwdot[C2H6]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[34]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2396] += dqdci; // dwdot[C2H3]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[40]; + J[2452] -= dqdci; // dwdot[C2H4]/d[C2H6] + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2458] += dqdci; // dwdot[C2H3]/d[C2H6] + // d()/d[C2H3] + dqdci = -k_r * sc[39]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] -= dqdci; // dwdot[C2H5]/d[C2H3] + J[2519] += dqdci; // dwdot[C2H6]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 192: C2H4 + O <=> CH3 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 570800000000 * exp(-1.713 * logT - (1453.16895884424) * invT); + dlnkfdT = -1.713 * invT + (1453.16895884424) * invT2; + // reverse + phi_r = sc[28] * sc[32]; + Kc = exp(g_RT[3] - g_RT[28] - g_RT[32] + g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[28] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[28] += q; // CH3 + wdot[32] += q; // HCO + wdot[34] -= q; // C2H4 + // d()/d[O] + dqdci = +k_f * sc[34]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + // d()/d[CH3] + dqdci = -k_r * sc[32]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[28]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2012] += dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2018] -= dqdci; // dwdot[C2H4]/d[HCO] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2140] += dqdci; // dwdot[HCO]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + + // reaction 193: C2H4 + O <=> CH2CHO + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 30050 * exp(0.795 * logT - (982.545636483689) * invT); + dlnkfdT = 0.795 * invT + (982.545636483689) * invT2; + // reverse + phi_r = sc[2] * sc[41]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[34] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[2] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[34] -= q; // C2H4 + wdot[41] += q; // CH2CHO + // d()/d[H] + dqdci = -k_r * sc[41]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[165] += dqdci; // dwdot[CH2CHO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[34]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2110] += dqdci; // dwdot[H]/d[C2H4] + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2149] += dqdci; // dwdot[CH2CHO]/d[C2H4] + // d()/d[CH2CHO] + dqdci = -k_r * sc[2]; + J[2544] += dqdci; // dwdot[H]/d[CH2CHO] + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2576] -= dqdci; // dwdot[C2H4]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 194: C2H4 + O <=> CH2 + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 116.7 * exp(1.567 * logT - (1615.32549723315) * invT); + dlnkfdT = 1.567 * invT + (1615.32549723315) * invT2; + // reverse + phi_r = sc[31] * sc[33]; + Kc = exp(g_RT[3] - g_RT[31] - g_RT[33] + g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[31] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[31] += q; // CH2 + wdot[33] += q; // CH2O + wdot[34] -= q; // C2H4 + // d()/d[O] + dqdci = +k_f * sc[34]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[217] += dqdci; // dwdot[CH2]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + // d()/d[CH2] + dqdci = -k_r * sc[33]; + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + J[1956] -= dqdci; // dwdot[C2H4]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[31]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2077] += dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] -= dqdci; // dwdot[C2H4]/d[CH2O] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2139] += dqdci; // dwdot[CH2]/d[C2H4] + J[2141] += dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + + // reaction 195: C2H4 + O <=> CH2CO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 21180000000 * exp(-1.617 * logT - (1439.01347403515) * invT); + dlnkfdT = -1.617 * invT + (1439.01347403515) * invT2; + // reverse + phi_r = sc[1] * sc[42]; + Kc = exp(-g_RT[1] + g_RT[3] + g_RT[34] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[1] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[3] -= q; // O + wdot[34] -= q; // C2H4 + wdot[42] += q; // CH2CO + // d()/d[H2] + dqdci = -k_r * sc[42]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[96] -= dqdci; // dwdot[C2H4]/d[H2] + J[104] += dqdci; // dwdot[CH2CO]/d[H2] + // d()/d[O] + dqdci = +k_f * sc[34]; + J[187] += dqdci; // dwdot[H2]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + J[228] += dqdci; // dwdot[CH2CO]/d[O] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2109] += dqdci; // dwdot[H2]/d[C2H4] + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2150] += dqdci; // dwdot[CH2CO]/d[C2H4] + // d()/d[CH2CO] + dqdci = -k_r * sc[1]; + J[2605] += dqdci; // dwdot[H2]/d[CH2CO] + J[2607] -= dqdci; // dwdot[O]/d[CH2CO] + J[2638] -= dqdci; // dwdot[C2H4]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 196: C2H4 + OH <=> CH2O + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[34]; + k_f = 0.178 * exp(1.68 * logT - (1036.87793989062) * invT); + dlnkfdT = 1.68 * invT + (1036.87793989062) * invT2; + // reverse + phi_r = sc[28] * sc[33]; + Kc = exp(g_RT[4] - g_RT[28] - g_RT[33] + g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[34]) + (h_RT[28] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[28] += q; // CH3 + wdot[33] += q; // CH2O + wdot[34] -= q; // C2H4 + // d()/d[OH] + dqdci = +k_f * sc[34]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[282] -= dqdci; // dwdot[C2H4]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[33]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[28]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2074] += dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] -= dqdci; // dwdot[C2H4]/d[CH2O] + // d()/d[C2H4] + dqdci = +k_f * sc[4]; + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2141] += dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + + // reaction 197: C2H4 + OH <=> CH3CHO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[34]; + k_f = 2.38e-08 * exp(3.91 * logT - (866.89135018179) * invT); + dlnkfdT = 3.91 * invT + (866.89135018179) * invT2; + // reverse + phi_r = sc[2] * sc[48]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[34] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[34]) + (h_RT[2] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[34] -= q; // C2H4 + wdot[48] += q; // CH3CHO + // d()/d[H] + dqdci = -k_r * sc[48]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[172] += dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[34]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[282] -= dqdci; // dwdot[C2H4]/d[OH] + J[296] += dqdci; // dwdot[CH3CHO]/d[OH] + // d()/d[C2H4] + dqdci = +k_f * sc[4]; + J[2110] += dqdci; // dwdot[H]/d[C2H4] + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2156] += dqdci; // dwdot[CH3CHO]/d[C2H4] + // d()/d[CH3CHO] + dqdci = -k_r * sc[2]; + J[2978] += dqdci; // dwdot[H]/d[CH3CHO] + J[2980] -= dqdci; // dwdot[OH]/d[CH3CHO] + J[3010] -= dqdci; // dwdot[C2H4]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 199: C2H3 + O2 <=> CH2CHO + O + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 16600 * exp(0.58 * logT - (19.3235199669012) * invT); + dlnkfdT = 0.58 * invT + (19.3235199669012) * invT2; + // reverse + phi_r = sc[3] * sc[41]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[40] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[3] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[O] + dqdci = -k_r * sc[41]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[226] -= dqdci; // dwdot[C2H3]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + J[413] += dqdci; // dwdot[CH2CHO]/d[O2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2483] += dqdci; // dwdot[O]/d[C2H3] + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[3]; + J[2545] += dqdci; // dwdot[O]/d[CH2CHO] + J[2548] -= dqdci; // dwdot[O2]/d[CH2CHO] + J[2582] -= dqdci; // dwdot[C2H3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 200: C2H3 + O2 <=> C2H2 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 4.6e-05 * exp(2.76 * logT - (-247.985172908566) * invT); + dlnkfdT = 2.76 * invT + (-247.985172908566) * invT2; + // reverse + phi_r = sc[10] * sc[43]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[10] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + J[415] += dqdci; // dwdot[C2H2]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[43]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[660] -= dqdci; // dwdot[C2H3]/d[HO2] + J[663] += dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2490] += dqdci; // dwdot[HO2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[10]; + J[2672] -= dqdci; // dwdot[O2]/d[C2H2] + J[2676] += dqdci; // dwdot[HO2]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 201: C2H3 + O2 <=> CH2CO + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 5.26e-07 * exp(3.01 * logT - (894.216015134987) * invT); + dlnkfdT = 3.01 * invT + (894.216015134987) * invT2; + // reverse + phi_r = sc[4] * sc[42]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[40] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[4] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[40] -= q; // C2H3 + wdot[42] += q; // CH2CO + // d()/d[OH] + dqdci = -k_r * sc[42]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[288] -= dqdci; // dwdot[C2H3]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + J[414] += dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2484] += dqdci; // dwdot[OH]/d[C2H3] + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2522] += dqdci; // dwdot[CH2CO]/d[C2H3] + // d()/d[CH2CO] + dqdci = -k_r * sc[4]; + J[2608] += dqdci; // dwdot[OH]/d[CH2CO] + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2644] -= dqdci; // dwdot[C2H3]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 202: C2H3 + O2 <=> CH2O + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 6760000000 * exp(-1.31 * logT - (324.927001110108) * invT); + dlnkfdT = -1.31 * invT + (324.927001110108) * invT2; + // reverse + phi_r = sc[32] * sc[33]; + Kc = exp(g_RT[6] - g_RT[32] - g_RT[33] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[32] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[HCO] + dqdci = -k_r * sc[33]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2024] -= dqdci; // dwdot[C2H3]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[32]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2086] -= dqdci; // dwdot[C2H3]/d[CH2O] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2512] += dqdci; // dwdot[HCO]/d[C2H3] + J[2513] += dqdci; // dwdot[CH2O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 203: C2H3 + O2 => CH2O + CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 15800000000 * exp(-1.31 * logT - (324.927001110108) * invT); + dlnkfdT = -1.31 * invT + (324.927001110108) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[374] += dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2482] += dqdci; // dwdot[H]/d[C2H3] + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2513] += dqdci; // dwdot[CH2O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 204: C2H3 + O2 <=> CH3O + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 5.76999999999999e+15 * exp(-3.54 * logT - (2401.34992922012) * invT); + dlnkfdT = -3.54 * invT + (2401.34992922012) * invT2; + // reverse + phi_r = sc[26] * sc[35]; + Kc = exp(g_RT[6] - g_RT[26] - g_RT[35] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[26] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[35] += q; // CH3O + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[407] += dqdci; // dwdot[CH3O]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[CO] + dqdci = -k_r * sc[35]; + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1647] += dqdci; // dwdot[CH3O]/d[CO] + J[1652] -= dqdci; // dwdot[C2H3]/d[CO] + // d()/d[CH3O] + dqdci = -k_r * sc[26]; + J[2176] -= dqdci; // dwdot[O2]/d[CH3O] + J[2196] += dqdci; // dwdot[CO]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2210] -= dqdci; // dwdot[C2H3]/d[CH3O] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2515] += dqdci; // dwdot[CH3O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 205: C2H3 + O2 <=> CH3 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 53200000.0000001 * exp(-1.14 * logT - (224.786884614968) * invT); + dlnkfdT = -1.14 * invT + (224.786884614968) * invT2; + // reverse + phi_r = sc[25] * sc[28]; + Kc = exp(g_RT[6] - g_RT[25] - g_RT[28] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[25] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[28] += q; // CH3 + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[400] += dqdci; // dwdot[CH3]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[CO2] + dqdci = -k_r * sc[28]; + J[1556] -= dqdci; // dwdot[O2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1590] -= dqdci; // dwdot[C2H3]/d[CO2] + // d()/d[CH3] + dqdci = -k_r * sc[25]; + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1761] += dqdci; // dwdot[CO2]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1776] -= dqdci; // dwdot[C2H3]/d[CH3] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2505] += dqdci; // dwdot[CO2]/d[C2H3] + J[2508] += dqdci; // dwdot[CH3]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 206: C2H3 + H <=> C2H2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[40]; + k_f = 170000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[43]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[40]) + (h_RT[1] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[H2] + dqdci = -k_r * sc[43]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[102] -= dqdci; // dwdot[C2H3]/d[H2] + J[105] += dqdci; // dwdot[C2H2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[40]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[164] -= dqdci; // dwdot[C2H3]/d[H] + J[167] += dqdci; // dwdot[C2H2]/d[H] + // d()/d[C2H3] + dqdci = +k_f * sc[2]; + J[2481] += dqdci; // dwdot[H2]/d[C2H3] + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[1]; + J[2667] += dqdci; // dwdot[H2]/d[C2H2] + J[2668] -= dqdci; // dwdot[H]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 207: C2H3 + CH3 <=> C2H2 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[40]; + k_f = 20500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[27] * sc[43]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[40]) + (h_RT[27] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[CH4] + dqdci = -k_r * sc[43]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1714] -= dqdci; // dwdot[C2H3]/d[CH4] + J[1717] += dqdci; // dwdot[C2H2]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[40]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1776] -= dqdci; // dwdot[C2H3]/d[CH3] + J[1779] += dqdci; // dwdot[C2H2]/d[CH3] + // d()/d[C2H3] + dqdci = +k_f * sc[28]; + J[2507] += dqdci; // dwdot[CH4]/d[C2H3] + J[2508] -= dqdci; // dwdot[CH3]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[27]; + J[2693] += dqdci; // dwdot[CH4]/d[C2H2] + J[2694] -= dqdci; // dwdot[CH3]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 208: 2 C2H3 <=> C2H2 + C2H4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[40] * sc[40]); + k_f = 14500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[34] * sc[43]; + Kc = exp(-g_RT[34] + 2.000000 * g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[40]) + (h_RT[34] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] += q; // C2H4 + wdot[40] -= 2 * q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[C2H4] + dqdci = -k_r * sc[43]; + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += -2 * dqdci; // dwdot[C2H3]/d[C2H4] + J[2151] += dqdci; // dwdot[C2H2]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * 2.000000 * sc[40]; + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += -2 * dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[34]; + J[2700] += dqdci; // dwdot[C2H4]/d[C2H2] + J[2706] += -2 * dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] += -2 * dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 209: C2H3 + HO2 => CH2CHO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[40]; + k_f = 30110000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[HO2] + dqdci = +k_f * sc[40]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[660] -= dqdci; // dwdot[C2H3]/d[HO2] + J[661] += dqdci; // dwdot[CH2CHO]/d[HO2] + // d()/d[C2H3] + dqdci = +k_f * sc[10]; + J[2484] += dqdci; // dwdot[OH]/d[C2H3] + J[2490] -= dqdci; // dwdot[HO2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 210: C2H3 + O <=> CH2CHO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[40]; + k_f = 10300000 * exp(0.2 * logT - (-214.873516298615) * invT); + dlnkfdT = 0.2 * invT + (-214.873516298615) * invT2; + // reverse + phi_r = sc[41]; + Kc = refCinv * exp(g_RT[3] + g_RT[40] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[40]) + (h_RT[41]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[O] + dqdci = +k_f * sc[40]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[226] -= dqdci; // dwdot[C2H3]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[C2H3] + dqdci = +k_f * sc[3]; + J[2483] -= dqdci; // dwdot[O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/d[CH2CHO] + dqdci = -k_r; + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2582] -= dqdci; // dwdot[C2H3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 211: C2H3 + O <=> C2H2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[40]; + k_f = 1030000 * exp(0.2 * logT - (-214.873516298615) * invT); + dlnkfdT = 0.2 * invT + (-214.873516298615) * invT2; + // reverse + phi_r = sc[4] * sc[43]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[40]) + (h_RT[4] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[O] + dqdci = +k_f * sc[40]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[226] -= dqdci; // dwdot[C2H3]/d[O] + J[229] += dqdci; // dwdot[C2H2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[43]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[288] -= dqdci; // dwdot[C2H3]/d[OH] + J[291] += dqdci; // dwdot[C2H2]/d[OH] + // d()/d[C2H3] + dqdci = +k_f * sc[3]; + J[2483] -= dqdci; // dwdot[O]/d[C2H3] + J[2484] += dqdci; // dwdot[OH]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[4]; + J[2669] -= dqdci; // dwdot[O]/d[C2H2] + J[2670] += dqdci; // dwdot[OH]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 212: C2H3 + HCO <=> C2H4 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[32] * sc[40]; + k_f = 90330000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[34]; + Kc = exp(-g_RT[26] + g_RT[32] - g_RT[34] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[40]) + (h_RT[26] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= q; // HCO + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + // d()/d[CO] + dqdci = -k_r * sc[34]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + J[1646] += dqdci; // dwdot[C2H4]/d[CO] + J[1652] -= dqdci; // dwdot[C2H3]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[40]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2018] += dqdci; // dwdot[C2H4]/d[HCO] + J[2024] -= dqdci; // dwdot[C2H3]/d[HCO] + // d()/d[C2H4] + dqdci = -k_r * sc[26]; + J[2134] += dqdci; // dwdot[CO]/d[C2H4] + J[2140] -= dqdci; // dwdot[HCO]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[32]; + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2512] -= dqdci; // dwdot[HCO]/d[C2H3] + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 213: C2H2 + O2 <=> 2 HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[43]; + k_f = 6100000 * exp(-(26796.2874541013) * invT); + dlnkfdT = (26796.2874541013) * invT2; + // reverse + phi_r = (sc[32] * sc[32]); + Kc = exp(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[43]) + (2.000000 * h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[32] += 2 * q; // HCO + wdot[43] -= q; // C2H2 + // d()/d[O2] + dqdci = +k_f * sc[43]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[404] += 2 * dqdci; // dwdot[HCO]/d[O2] + J[415] -= dqdci; // dwdot[C2H2]/d[O2] + // d()/d[HCO] + dqdci = -k_r * 2.000000 * sc[32]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[2016] += 2 * dqdci; // dwdot[HCO]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[C2H2] + dqdci = +k_f * sc[6]; + J[2672] -= dqdci; // dwdot[O2]/d[C2H2] + J[2698] += 2 * dqdci; // dwdot[HCO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3814] += 2 * dqdT; // dwdot[HCO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 214: C2H2 + O2 <=> 2 HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[43]; + k_f = 17 * exp(1.67 * logT - (35708.2546055029) * invT); + dlnkfdT = 1.67 * invT + (35708.2546055029) * invT2; + // reverse + phi_r = (sc[32] * sc[32]); + Kc = exp(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[43]) + (2.000000 * h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[32] += 2 * q; // HCO + wdot[43] -= q; // C2H2 + // d()/d[O2] + dqdci = +k_f * sc[43]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[404] += 2 * dqdci; // dwdot[HCO]/d[O2] + J[415] -= dqdci; // dwdot[C2H2]/d[O2] + // d()/d[HCO] + dqdci = -k_r * 2.000000 * sc[32]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[2016] += 2 * dqdci; // dwdot[HCO]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[C2H2] + dqdci = +k_f * sc[6]; + J[2672] -= dqdci; // dwdot[O2]/d[C2H2] + J[2698] += 2 * dqdci; // dwdot[HCO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3814] += 2 * dqdT; // dwdot[HCO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 215: C2H2 + CH3O2 <=> CH2CHO + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[43]; + k_f = 4.458e-09 * exp(4.301 * logT - (4550.5983732054) * invT); + dlnkfdT = 4.301 * invT + (4550.5983732054) * invT2; + // reverse + phi_r = sc[33] * sc[41]; + Kc = exp(g_RT[29] - g_RT[33] - g_RT[41] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[43]) + (h_RT[33] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + wdot[41] += q; // CH2CHO + wdot[43] -= q; // C2H2 + // d()/d[CH3O2] + dqdci = +k_f * sc[43]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1839] += dqdci; // dwdot[CH2CHO]/d[CH3O2] + J[1841] -= dqdci; // dwdot[C2H2]/d[CH3O2] + // d()/d[CH2O] + dqdci = -k_r * sc[41]; + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2087] += dqdci; // dwdot[CH2CHO]/d[CH2O] + J[2089] -= dqdci; // dwdot[C2H2]/d[CH2O] + // d()/d[CH2CHO] + dqdci = -k_r * sc[33]; + J[2571] -= dqdci; // dwdot[CH3O2]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2585] -= dqdci; // dwdot[C2H2]/d[CH2CHO] + // d()/d[C2H2] + dqdci = +k_f * sc[29]; + J[2695] -= dqdci; // dwdot[CH3O2]/d[C2H2] + J[2699] += dqdci; // dwdot[CH2O]/d[C2H2] + J[2707] += dqdci; // dwdot[CH2CHO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 216: C2H2 + OH <=> CH2CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[43]; + k_f = 7.528 * exp(1.55 * logT - (1059.77429818474) * invT); + dlnkfdT = 1.55 * invT + (1059.77429818474) * invT2; + // reverse + phi_r = sc[2] * sc[42]; + Kc = exp(-g_RT[2] + g_RT[4] - g_RT[42] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[43]) + (h_RT[2] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[42] += q; // CH2CO + wdot[43] -= q; // C2H2 + // d()/d[H] + dqdci = -k_r * sc[42]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[166] += dqdci; // dwdot[CH2CO]/d[H] + J[167] -= dqdci; // dwdot[C2H2]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[43]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[291] -= dqdci; // dwdot[C2H2]/d[OH] + // d()/d[CH2CO] + dqdci = -k_r * sc[2]; + J[2606] += dqdci; // dwdot[H]/d[CH2CO] + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2647] -= dqdci; // dwdot[C2H2]/d[CH2CO] + // d()/d[C2H2] + dqdci = +k_f * sc[4]; + J[2668] += dqdci; // dwdot[H]/d[C2H2] + J[2670] -= dqdci; // dwdot[OH]/d[C2H2] + J[2708] += dqdci; // dwdot[CH2CO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 217: C2H2 + OH <=> CH3 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[43]; + k_f = 1277 * exp(0.73 * logT - (1297.79578111037) * invT); + dlnkfdT = 0.73 * invT + (1297.79578111037) * invT2; + // reverse + phi_r = sc[26] * sc[28]; + Kc = exp(g_RT[4] - g_RT[26] - g_RT[28] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[43]) + (h_RT[26] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[28] += q; // CH3 + wdot[43] -= q; // C2H2 + // d()/d[OH] + dqdci = +k_f * sc[43]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[291] -= dqdci; // dwdot[C2H2]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[28]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[26]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1779] -= dqdci; // dwdot[C2H2]/d[CH3] + // d()/d[C2H2] + dqdci = +k_f * sc[4]; + J[2670] -= dqdci; // dwdot[OH]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2694] += dqdci; // dwdot[CH3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 218: C2H2 + O <=> CH2 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[43]; + k_f = 105 * exp(1.35 * logT - (850.436165209976) * invT); + dlnkfdT = 1.35 * invT + (850.436165209976) * invT2; + // reverse + phi_r = sc[26] * sc[31]; + Kc = exp(g_RT[3] - g_RT[26] - g_RT[31] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[43]) + (h_RT[26] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[26] += q; // CO + wdot[31] += q; // CH2 + wdot[43] -= q; // C2H2 + // d()/d[O] + dqdci = +k_f * sc[43]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[212] += dqdci; // dwdot[CO]/d[O] + J[217] += dqdci; // dwdot[CH2]/d[O] + J[229] -= dqdci; // dwdot[C2H2]/d[O] + // d()/d[CO] + dqdci = -k_r * sc[31]; + J[1615] -= dqdci; // dwdot[O]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1643] += dqdci; // dwdot[CH2]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH2] + dqdci = -k_r * sc[26]; + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1965] -= dqdci; // dwdot[C2H2]/d[CH2] + // d()/d[C2H2] + dqdci = +k_f * sc[3]; + J[2669] -= dqdci; // dwdot[O]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2697] += dqdci; // dwdot[CH2]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 219: C2H2 + O <=> H + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[43]; + k_f = 443000 * exp(0.5 * logT - (1423.34833922865) * invT); + dlnkfdT = 0.5 * invT + (1423.34833922865) * invT2; + // reverse + phi_r = sc[2] * sc[49]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[43] - g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[43]) + (h_RT[2] + h_RT[49])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[43] -= q; // C2H2 + wdot[49] += q; // HCCO + // d()/d[H] + dqdci = -k_r * sc[49]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[167] -= dqdci; // dwdot[C2H2]/d[H] + J[173] += dqdci; // dwdot[HCCO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[43]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[229] -= dqdci; // dwdot[C2H2]/d[O] + J[235] += dqdci; // dwdot[HCCO]/d[O] + // d()/d[C2H2] + dqdci = +k_f * sc[3]; + J[2668] += dqdci; // dwdot[H]/d[C2H2] + J[2669] -= dqdci; // dwdot[O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + J[2715] += dqdci; // dwdot[HCCO]/d[C2H2] + // d()/d[HCCO] + dqdci = -k_r * sc[2]; + J[3040] += dqdci; // dwdot[H]/d[HCCO] + J[3041] -= dqdci; // dwdot[O]/d[HCCO] + J[3081] -= dqdci; // dwdot[C2H2]/d[HCCO] + J[3087] += dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 220: C2H2 + HO2 <=> CH2CHO + O + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 2.48e-10 * exp(4.19 * logT - (4127.88630959612) * invT); + dlnkfdT = 4.19 * invT + (4127.88630959612) * invT2; + // reverse + phi_r = sc[3] * sc[41]; + Kc = exp(-g_RT[3] + g_RT[10] - g_RT[41] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[3] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[10] -= q; // HO2 + wdot[41] += q; // CH2CHO + wdot[43] -= q; // C2H2 + // d()/d[O] + dqdci = -k_r * sc[41]; + J[189] += dqdci; // dwdot[O]/d[O] + J[196] -= dqdci; // dwdot[HO2]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + J[229] -= dqdci; // dwdot[C2H2]/d[O] + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[623] += dqdci; // dwdot[O]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[661] += dqdci; // dwdot[CH2CHO]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CH2CHO] + dqdci = -k_r * sc[3]; + J[2545] += dqdci; // dwdot[O]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2585] -= dqdci; // dwdot[C2H2]/d[CH2CHO] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2669] += dqdci; // dwdot[O]/d[C2H2] + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2707] += dqdci; // dwdot[CH2CHO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 221: C2H2 + HO2 <=> CH2CO + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 3.28e-21 * exp(6.7 * logT - (5077.45615796962) * invT); + dlnkfdT = 6.7 * invT + (5077.45615796962) * invT2; + // reverse + phi_r = sc[4] * sc[42]; + Kc = exp(-g_RT[4] + g_RT[10] - g_RT[42] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[4] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[42] += q; // CH2CO + wdot[43] -= q; // C2H2 + // d()/d[OH] + dqdci = -k_r * sc[42]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[291] -= dqdci; // dwdot[C2H2]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[662] += dqdci; // dwdot[CH2CO]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CH2CO] + dqdci = -k_r * sc[4]; + J[2608] += dqdci; // dwdot[OH]/d[CH2CO] + J[2614] -= dqdci; // dwdot[HO2]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2647] -= dqdci; // dwdot[C2H2]/d[CH2CO] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2670] += dqdci; // dwdot[OH]/d[C2H2] + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2708] += dqdci; // dwdot[CH2CO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 222: C2H2 + HO2 <=> CH2O + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 80.7000000000001 * exp(0.6 * logT - (5459.90082398121) * invT); + dlnkfdT = 0.6 * invT + (5459.90082398121) * invT2; + // reverse + phi_r = sc[32] * sc[33]; + Kc = exp(g_RT[10] - g_RT[32] - g_RT[33] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[32] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[HCO] + dqdci = -k_r * sc[33]; + J[1994] -= dqdci; // dwdot[HO2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[32]; + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2089] -= dqdci; // dwdot[C2H2]/d[CH2O] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2698] += dqdci; // dwdot[HCO]/d[C2H2] + J[2699] += dqdci; // dwdot[CH2O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 223: C2H2 + HO2 => CH2O + CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 188 * exp(0.6 * logT - (5459.90082398121) * invT); + dlnkfdT = 0.6 * invT + (5459.90082398121) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[10] -= q; // HO2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[622] += dqdci; // dwdot[H]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2668] += dqdci; // dwdot[H]/d[C2H2] + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2699] += dqdci; // dwdot[CH2O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 224: C2H2 + HO2 <=> CH3O + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 0.538 * exp(0.86 * logT - (5384.4183241105) * invT); + dlnkfdT = 0.86 * invT + (5384.4183241105) * invT2; + // reverse + phi_r = sc[26] * sc[35]; + Kc = exp(g_RT[10] - g_RT[26] - g_RT[35] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[26] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[26] += q; // CO + wdot[35] += q; // CH3O + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CO] + dqdci = -k_r * sc[35]; + J[1622] -= dqdci; // dwdot[HO2]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1647] += dqdci; // dwdot[CH3O]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH3O] + dqdci = -k_r * sc[26]; + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2196] += dqdci; // dwdot[CO]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2213] -= dqdci; // dwdot[C2H2]/d[CH3O] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2701] += dqdci; // dwdot[CH3O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 225: C2H2 + HO2 <=> CH3 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 1.38 * exp(0.68 * logT - (5439.77215734902) * invT); + dlnkfdT = 0.68 * invT + (5439.77215734902) * invT2; + // reverse + phi_r = sc[25] * sc[28]; + Kc = exp(g_RT[10] - g_RT[25] - g_RT[28] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[25] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[25] += q; // CO2 + wdot[28] += q; // CH3 + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[645] += dqdci; // dwdot[CO2]/d[HO2] + J[648] += dqdci; // dwdot[CH3]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CO2] + dqdci = -k_r * sc[28]; + J[1560] -= dqdci; // dwdot[HO2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1593] -= dqdci; // dwdot[C2H2]/d[CO2] + // d()/d[CH3] + dqdci = -k_r * sc[25]; + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1761] += dqdci; // dwdot[CO2]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1779] -= dqdci; // dwdot[C2H2]/d[CH3] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2691] += dqdci; // dwdot[CO2]/d[C2H2] + J[2694] += dqdci; // dwdot[CH3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 227: CH3CHO <=> CH4 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[48]; + k_f = 1.867e+45 * exp(-9.43 * logT - (44995.118172929) * invT); + dlnkfdT = -9.43 * invT + (44995.118172929) * invT2; + // reverse + phi_r = sc[26] * sc[27]; + Kc = refC * exp(-g_RT[26] - g_RT[27] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[48]) + (h_RT[26] + h_RT[27]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[27] += q; // CH4 + wdot[48] -= q; // CH3CHO + // d()/d[CO] + dqdci = -k_r * sc[27]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1639] += dqdci; // dwdot[CH4]/d[CO] + J[1660] -= dqdci; // dwdot[CH3CHO]/d[CO] + // d()/d[CH4] + dqdci = -k_r * sc[26]; + J[1700] += dqdci; // dwdot[CO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1722] -= dqdci; // dwdot[CH3CHO]/d[CH4] + // d()/d[CH3CHO] + dqdci = +k_f; + J[3002] += dqdci; // dwdot[CO]/d[CH3CHO] + J[3003] += dqdci; // dwdot[CH4]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 228: CH3CHO <=> CH2CO + H2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[48]; + k_f = 8.54399999999994e+44 * exp(-9.77 * logT - (45744.911004978) * invT); + dlnkfdT = -9.77 * invT + (45744.911004978) * invT2; + // reverse + phi_r = sc[1] * sc[42]; + Kc = refC * exp(-g_RT[1] - g_RT[42] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[48]) + (h_RT[1] + h_RT[42]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[42] += q; // CH2CO + wdot[48] -= q; // CH3CHO + // d()/d[H2] + dqdci = -k_r * sc[42]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[104] += dqdci; // dwdot[CH2CO]/d[H2] + J[110] -= dqdci; // dwdot[CH3CHO]/d[H2] + // d()/d[CH2CO] + dqdci = -k_r * sc[1]; + J[2605] += dqdci; // dwdot[H2]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2652] -= dqdci; // dwdot[CH3CHO]/d[CH2CO] + // d()/d[CH3CHO] + dqdci = +k_f; + J[2977] += dqdci; // dwdot[H2]/d[CH3CHO] + J[3018] += dqdci; // dwdot[CH2CO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 229: CH3CHO + H <=> CH2CHO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[48]; + k_f = 0.105 * exp(2.5 * logT - (4046.36520973575) * invT); + dlnkfdT = 2.5 * invT + (4046.36520973575) * invT2; + // reverse + phi_r = sc[1] * sc[41]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[48]) + (h_RT[1] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[H2] + dqdci = -k_r * sc[41]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[103] += dqdci; // dwdot[CH2CHO]/d[H2] + J[110] -= dqdci; // dwdot[CH3CHO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[48]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[165] += dqdci; // dwdot[CH2CHO]/d[H] + J[172] -= dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[CH2CHO] + dqdci = -k_r * sc[1]; + J[2543] += dqdci; // dwdot[H2]/d[CH2CHO] + J[2544] -= dqdci; // dwdot[H]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[2]; + J[2977] += dqdci; // dwdot[H2]/d[CH3CHO] + J[2978] -= dqdci; // dwdot[H]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 230: CH3CHO + OH <=> CH2CHO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[48]; + k_f = 85000000 * exp(-(2673.59014542048) * invT); + dlnkfdT = (2673.59014542048) * invT2; + // reverse + phi_r = sc[5] * sc[41]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[48]) + (h_RT[5] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[OH] + dqdci = +k_f * sc[48]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[289] += dqdci; // dwdot[CH2CHO]/d[OH] + J[296] -= dqdci; // dwdot[CH3CHO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[41]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[351] += dqdci; // dwdot[CH2CHO]/d[H2O] + J[358] -= dqdci; // dwdot[CH3CHO]/d[H2O] + // d()/d[CH2CHO] + dqdci = -k_r * sc[5]; + J[2546] -= dqdci; // dwdot[OH]/d[CH2CHO] + J[2547] += dqdci; // dwdot[H2O]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[4]; + J[2980] -= dqdci; // dwdot[OH]/d[CH3CHO] + J[2981] += dqdci; // dwdot[H2O]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 231: CH3CHO + HO2 <=> CH2CHO + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[48]; + k_f = 11000000 * exp(-(11698.7810466281) * invT); + dlnkfdT = (11698.7810466281) * invT2; + // reverse + phi_r = sc[9] * sc[41]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[48]) + (h_RT[9] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[H2O2] + dqdci = -k_r * sc[41]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[599] += dqdci; // dwdot[CH2CHO]/d[H2O2] + J[606] -= dqdci; // dwdot[CH3CHO]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[48]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[661] += dqdci; // dwdot[CH2CHO]/d[HO2] + J[668] -= dqdci; // dwdot[CH3CHO]/d[HO2] + // d()/d[CH2CHO] + dqdci = -k_r * sc[9]; + J[2551] += dqdci; // dwdot[H2O2]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[10]; + J[2985] += dqdci; // dwdot[H2O2]/d[CH3CHO] + J[2986] -= dqdci; // dwdot[HO2]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 232: CH3 + CH3CHO <=> CH2CHO + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[48]; + k_f = 1.437e-06 * exp(3.7 * logT - (4456.9900090324) * invT); + dlnkfdT = 3.7 * invT + (4456.9900090324) * invT2; + // reverse + phi_r = sc[27] * sc[41]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[48]) + (h_RT[27] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[CH4] + dqdci = -k_r * sc[41]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1715] += dqdci; // dwdot[CH2CHO]/d[CH4] + J[1722] -= dqdci; // dwdot[CH3CHO]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[48]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1777] += dqdci; // dwdot[CH2CHO]/d[CH3] + J[1784] -= dqdci; // dwdot[CH3CHO]/d[CH3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[27]; + J[2569] += dqdci; // dwdot[CH4]/d[CH2CHO] + J[2570] -= dqdci; // dwdot[CH3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[28]; + J[3003] += dqdci; // dwdot[CH4]/d[CH3CHO] + J[3004] -= dqdci; // dwdot[CH3]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 233: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[48]; + k_f = 8.23e-09 * exp(4.2759 * logT - (8462.59466883797) * invT); + dlnkfdT = 4.2759 * invT + (8462.59466883797) * invT2; + // reverse + phi_r = sc[30] * sc[41]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[48]) + (h_RT[30] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[CH3O2] + dqdci = +k_f * sc[48]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1839] += dqdci; // dwdot[CH2CHO]/d[CH3O2] + J[1846] -= dqdci; // dwdot[CH3CHO]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[41]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1901] += dqdci; // dwdot[CH2CHO]/d[CH3O2H] + J[1908] -= dqdci; // dwdot[CH3CHO]/d[CH3O2H] + // d()/d[CH2CHO] + dqdci = -k_r * sc[30]; + J[2571] -= dqdci; // dwdot[CH3O2]/d[CH2CHO] + J[2572] += dqdci; // dwdot[CH3O2H]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[29]; + J[3005] -= dqdci; // dwdot[CH3O2]/d[CH3CHO] + J[3006] += dqdci; // dwdot[CH3O2H]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 234: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[48]; + k_f = 7.08e-15 * exp(5.6571 * logT - (5887.13177324942) * invT); + dlnkfdT = 5.6571 * invT + (5887.13177324942) * invT2; + // reverse + phi_r = sc[30] * sc[41]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[48]) + (h_RT[30] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[CH3O2] + dqdci = +k_f * sc[48]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1839] += dqdci; // dwdot[CH2CHO]/d[CH3O2] + J[1846] -= dqdci; // dwdot[CH3CHO]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[41]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1901] += dqdci; // dwdot[CH2CHO]/d[CH3O2H] + J[1908] -= dqdci; // dwdot[CH3CHO]/d[CH3O2H] + // d()/d[CH2CHO] + dqdci = -k_r * sc[30]; + J[2571] -= dqdci; // dwdot[CH3O2]/d[CH2CHO] + J[2572] += dqdci; // dwdot[CH3O2H]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[29]; + J[3005] -= dqdci; // dwdot[CH3O2]/d[CH3CHO] + J[3006] += dqdci; // dwdot[CH3O2H]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 235: CH2CHO + HO2 => CH2O + CO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[41]; + k_f = 10000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[10] -= q; // HO2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[HO2] + dqdci = +k_f * sc[41]; + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[661] -= dqdci; // dwdot[CH2CHO]/d[HO2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[10]; + J[2547] += dqdci; // dwdot[H2O]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2568] += dqdci; // dwdot[CO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 236: CH2CHO + HO2 => CH2O + HCO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[41]; + k_f = 40000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[HO2] + dqdci = +k_f * sc[41]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[661] -= dqdci; // dwdot[CH2CHO]/d[HO2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[10]; + J[2546] += dqdci; // dwdot[OH]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 237: CH2CHO <=> CH2CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[41]; + k_f = 1.32e+34 * exp(-6.57 * logT - (24886.0769907066) * invT); + dlnkfdT = -6.57 * invT + (24886.0769907066) * invT2; + // reverse + phi_r = sc[2] * sc[42]; + Kc = refC * exp(-g_RT[2] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[41]) + (h_RT[2] + h_RT[42]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[H] + dqdci = -k_r * sc[42]; + J[126] += dqdci; // dwdot[H]/d[H] + J[165] -= dqdci; // dwdot[CH2CHO]/d[H] + J[166] += dqdci; // dwdot[CH2CO]/d[H] + // d()/d[CH2CHO] + dqdci = +k_f; + J[2544] += dqdci; // dwdot[H]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[2]; + J[2606] += dqdci; // dwdot[H]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 238: CH2CHO <=> CH3 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[41]; + k_f = 6.51000000000001e+34 * exp(-6.87 * logT - (23747.2976759905) * invT); + dlnkfdT = -6.87 * invT + (23747.2976759905) * invT2; + // reverse + phi_r = sc[26] * sc[28]; + Kc = refC * exp(-g_RT[26] - g_RT[28] + g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[41]) + (h_RT[26] + h_RT[28]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[28] += q; // CH3 + wdot[41] -= q; // CH2CHO + // d()/d[CO] + dqdci = -k_r * sc[28]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1653] -= dqdci; // dwdot[CH2CHO]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[26]; + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1777] -= dqdci; // dwdot[CH2CHO]/d[CH3] + // d()/d[CH2CHO] + dqdci = +k_f; + J[2568] += dqdci; // dwdot[CO]/d[CH2CHO] + J[2570] += dqdci; // dwdot[CH3]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 239: CH2CHO + H <=> CH3 + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[41]; + k_f = 1.9282e+16 * exp(-2.3 * logT - (3871.09484503597) * invT); + dlnkfdT = -2.3 * invT + (3871.09484503597) * invT2; + // reverse + phi_r = sc[28] * sc[32]; + Kc = exp(g_RT[2] - g_RT[28] - g_RT[32] + g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[41]) + (h_RT[28] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[32] += q; // HCO + wdot[41] -= q; // CH2CHO + // d()/d[H] + dqdci = +k_f * sc[41]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[156] += dqdci; // dwdot[HCO]/d[H] + J[165] -= dqdci; // dwdot[CH2CHO]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[32]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1777] -= dqdci; // dwdot[CH2CHO]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[28]; + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2012] += dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2025] -= dqdci; // dwdot[CH2CHO]/d[HCO] + // d()/d[CH2CHO] + dqdci = +k_f * sc[2]; + J[2544] -= dqdci; // dwdot[H]/d[CH2CHO] + J[2570] += dqdci; // dwdot[CH3]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 240: CH2CHO + OH <=> CH2CO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[41]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[42]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[41]) + (h_RT[5] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[OH] + dqdci = +k_f * sc[41]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[289] -= dqdci; // dwdot[CH2CHO]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[42]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[351] -= dqdci; // dwdot[CH2CHO]/d[H2O] + J[352] += dqdci; // dwdot[CH2CO]/d[H2O] + // d()/d[CH2CHO] + dqdci = +k_f * sc[4]; + J[2546] -= dqdci; // dwdot[OH]/d[CH2CHO] + J[2547] += dqdci; // dwdot[H2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[5]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2609] += dqdci; // dwdot[H2O]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 241: CH2CHO + OH <=> CH2OH + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[41]; + k_f = 10000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[32] * sc[44]; + Kc = exp(g_RT[4] - g_RT[32] + g_RT[41] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[41]) + (h_RT[32] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[32] += q; // HCO + wdot[41] -= q; // CH2CHO + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[41]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[280] += dqdci; // dwdot[HCO]/d[OH] + J[289] -= dqdci; // dwdot[CH2CHO]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[HCO] + dqdci = -k_r * sc[44]; + J[1988] -= dqdci; // dwdot[OH]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2025] -= dqdci; // dwdot[CH2CHO]/d[HCO] + J[2028] += dqdci; // dwdot[CH2OH]/d[HCO] + // d()/d[CH2CHO] + dqdci = +k_f * sc[4]; + J[2546] -= dqdci; // dwdot[OH]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2586] += dqdci; // dwdot[CH2OH]/d[CH2CHO] + // d()/d[CH2OH] + dqdci = -k_r * sc[32]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2760] += dqdci; // dwdot[HCO]/d[CH2OH] + J[2769] -= dqdci; // dwdot[CH2CHO]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 242: CH2CHO + O <=> CH2O + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[41]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[32] * sc[33]; + Kc = exp(g_RT[3] - g_RT[32] - g_RT[33] + g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[41]) + (h_RT[32] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[O] + dqdci = +k_f * sc[41]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[227] -= dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[HCO] + dqdci = -k_r * sc[33]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2025] -= dqdci; // dwdot[CH2CHO]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[32]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2087] -= dqdci; // dwdot[CH2CHO]/d[CH2O] + // d()/d[CH2CHO] + dqdci = +k_f * sc[3]; + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 243: CH2CHO + O2 <=> CH2CO + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[41]; + k_f = 0.251 * exp(2.33 * logT - (11976.5566461523) * invT); + dlnkfdT = 2.33 * invT + (11976.5566461523) * invT2; + // reverse + phi_r = sc[10] * sc[42]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[41]) + (h_RT[10] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[O2] + dqdci = +k_f * sc[41]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[413] -= dqdci; // dwdot[CH2CHO]/d[O2] + J[414] += dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[42]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[661] -= dqdci; // dwdot[CH2CHO]/d[HO2] + J[662] += dqdci; // dwdot[CH2CO]/d[HO2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[6]; + J[2548] -= dqdci; // dwdot[O2]/d[CH2CHO] + J[2552] += dqdci; // dwdot[HO2]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[10]; + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2614] += dqdci; // dwdot[HO2]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 244: CH2CHO + O2 => CH2O + CO + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[41]; + k_f = 16500000000000.1 * exp(-2.22 * logT - (5203.2603244208) * invT); + dlnkfdT = -2.22 * invT + (5203.2603244208) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[O2] + dqdci = +k_f * sc[41]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[413] -= dqdci; // dwdot[CH2CHO]/d[O2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[6]; + J[2546] += dqdci; // dwdot[OH]/d[CH2CHO] + J[2548] -= dqdci; // dwdot[O2]/d[CH2CHO] + J[2568] += dqdci; // dwdot[CO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 246: CH2CO + H <=> H2 + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[42]; + k_f = 1401000000 * exp(-0.171 * logT - (4419.85261909601) * invT); + dlnkfdT = -0.171 * invT + (4419.85261909601) * invT2; + // reverse + phi_r = sc[1] * sc[49]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[42] - g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[42]) + (h_RT[1] + h_RT[49])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[H2] + dqdci = -k_r * sc[49]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[104] -= dqdci; // dwdot[CH2CO]/d[H2] + J[111] += dqdci; // dwdot[HCCO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[42]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[166] -= dqdci; // dwdot[CH2CO]/d[H] + J[173] += dqdci; // dwdot[HCCO]/d[H] + // d()/d[CH2CO] + dqdci = +k_f * sc[2]; + J[2605] += dqdci; // dwdot[H2]/d[CH2CO] + J[2606] -= dqdci; // dwdot[H]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/d[HCCO] + dqdci = -k_r * sc[1]; + J[3039] += dqdci; // dwdot[H2]/d[HCCO] + J[3040] -= dqdci; // dwdot[H]/d[HCCO] + J[3080] -= dqdci; // dwdot[CH2CO]/d[HCCO] + J[3087] += dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 247: CH2CO + OH => H2O + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 0.0393 * exp(2.45 * logT - (2276.55219610055) * invT); + dlnkfdT = 2.45 * invT + (2276.55219610055) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[297] += dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2609] += dqdci; // dwdot[H2O]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 248: CH2CO + OH => H2O + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 0.00026 * exp(2.7 * logT - (643.614115564236) * invT); + dlnkfdT = 2.7 * invT + (643.614115564236) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[297] += dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2609] += dqdci; // dwdot[H2O]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 249: CH2CO + OH <=> CH2OH + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 35 * exp(1.41 * logT - (-628.517615590095) * invT); + dlnkfdT = 1.41 * invT + (-628.517615590095) * invT2; + // reverse + phi_r = sc[26] * sc[44]; + Kc = exp(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[42]) + (h_RT[26] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[42] -= q; // CH2CO + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[44]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + J[1656] += dqdci; // dwdot[CH2OH]/d[CO] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2648] += dqdci; // dwdot[CH2OH]/d[CH2CO] + // d()/d[CH2OH] + dqdci = -k_r * sc[26]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2754] += dqdci; // dwdot[CO]/d[CH2OH] + J[2770] -= dqdci; // dwdot[CH2CO]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 250: CH2CO + OH <=> CH2OH + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 4.09 * exp(1.76 * logT - (1050.71639820025) * invT); + dlnkfdT = 1.76 * invT + (1050.71639820025) * invT2; + // reverse + phi_r = sc[26] * sc[44]; + Kc = exp(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[42]) + (h_RT[26] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[42] -= q; // CH2CO + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[44]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + J[1656] += dqdci; // dwdot[CH2OH]/d[CO] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2648] += dqdci; // dwdot[CH2OH]/d[CH2CO] + // d()/d[CH2OH] + dqdci = -k_r * sc[26]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2754] += dqdci; // dwdot[CO]/d[CH2OH] + J[2770] -= dqdci; // dwdot[CH2CO]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 251: CH2CO + OH => CH3 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[42]; + k_f = 306 * exp(0.91 * logT - (188.605606343609) * invT); + dlnkfdT = 0.91 * invT + (188.605606343609) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] -= q; // OH + wdot[25] += q; // CO2 + wdot[28] += q; // CH3 + wdot[42] -= q; // CH2CO + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2629] += dqdci; // dwdot[CO2]/d[CH2CO] + J[2632] += dqdci; // dwdot[CH3]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 252: CH2CO + H <=> CH3 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[42]; + k_f = 780 * exp(1.45 * logT - (1398.94233093712) * invT); + dlnkfdT = 1.45 * invT + (1398.94233093712) * invT2; + // reverse + phi_r = sc[26] * sc[28]; + Kc = exp(g_RT[2] - g_RT[26] - g_RT[28] + g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[42]) + (h_RT[26] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[26] += q; // CO + wdot[28] += q; // CH3 + wdot[42] -= q; // CH2CO + // d()/d[H] + dqdci = +k_f * sc[42]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[166] -= dqdci; // dwdot[CH2CO]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[28]; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[26]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1778] -= dqdci; // dwdot[CH2CO]/d[CH3] + // d()/d[CH2CO] + dqdci = +k_f * sc[2]; + J[2606] -= dqdci; // dwdot[H]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2632] += dqdci; // dwdot[CH3]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 253: CH2CO + O2 => CH2O + CO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[42]; + k_f = 100000000 * exp(-(18619.0166347746) * invT); + dlnkfdT = (18619.0166347746) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[33] += q; // CH2O + wdot[42] -= q; // CH2CO + // d()/d[O2] + dqdci = +k_f * sc[42]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[414] -= dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[CH2CO] + dqdci = +k_f * sc[6]; + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2629] += dqdci; // dwdot[CO2]/d[CH2CO] + J[2637] += dqdci; // dwdot[CH2O]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 254: CH2CO + O2 => CO + HCO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[42]; + k_f = 300000000 * exp(-(20128.6666321888) * invT); + dlnkfdT = (20128.6666321888) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[32] += q; // HCO + wdot[42] -= q; // CH2CO + // d()/d[O2] + dqdci = +k_f * sc[42]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[414] -= dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[CH2CO] + dqdci = +k_f * sc[6]; + J[2608] += dqdci; // dwdot[OH]/d[CH2CO] + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2636] += dqdci; // dwdot[HCO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 255: CH2CO + O2 => HCCO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[42]; + k_f = 13.6 * exp(2 * logT - (27438.5932063345) * invT); + dlnkfdT = 2 * invT + (27438.5932063345) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[42]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[414] -= dqdci; // dwdot[CH2CO]/d[O2] + J[421] += dqdci; // dwdot[HCCO]/d[O2] + // d()/d[CH2CO] + dqdci = +k_f * sc[6]; + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2614] += dqdci; // dwdot[HO2]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 256: CH2CO + O <=> CH2 + CO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[42]; + k_f = 1800000 * exp(-(679.342498836372) * invT); + dlnkfdT = (679.342498836372) * invT2; + // reverse + phi_r = sc[25] * sc[31]; + Kc = exp(g_RT[3] - g_RT[25] - g_RT[31] + g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[42]) + (h_RT[25] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[25] += q; // CO2 + wdot[31] += q; // CH2 + wdot[42] -= q; // CH2CO + // d()/d[O] + dqdci = +k_f * sc[42]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[217] += dqdci; // dwdot[CH2]/d[O] + J[228] -= dqdci; // dwdot[CH2CO]/d[O] + // d()/d[CO2] + dqdci = -k_r * sc[31]; + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1581] += dqdci; // dwdot[CH2]/d[CO2] + J[1592] -= dqdci; // dwdot[CH2CO]/d[CO2] + // d()/d[CH2] + dqdci = -k_r * sc[25]; + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1947] += dqdci; // dwdot[CO2]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1964] -= dqdci; // dwdot[CH2CO]/d[CH2] + // d()/d[CH2CO] + dqdci = +k_f * sc[3]; + J[2607] -= dqdci; // dwdot[O]/d[CH2CO] + J[2629] += dqdci; // dwdot[CO2]/d[CH2CO] + J[2635] += dqdci; // dwdot[CH2]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 257: CH2CO + CH3 <=> C2H5 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[42]; + k_f = 0.04769 * exp(2.312 * logT - (4764.45539183909) * invT); + dlnkfdT = 2.312 * invT + (4764.45539183909) * invT2; + // reverse + phi_r = sc[26] * sc[38]; + Kc = exp(-g_RT[26] + g_RT[28] - g_RT[38] + g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[42]) + (h_RT[26] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[28] -= q; // CH3 + wdot[38] += q; // C2H5 + wdot[42] -= q; // CH2CO + // d()/d[CO] + dqdci = -k_r * sc[38]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] -= dqdci; // dwdot[CH3]/d[CO] + J[1650] += dqdci; // dwdot[C2H5]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + // d()/d[CH3] + dqdci = +k_f * sc[42]; + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1778] -= dqdci; // dwdot[CH2CO]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[26]; + J[2382] += dqdci; // dwdot[CO]/d[C2H5] + J[2384] -= dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2398] -= dqdci; // dwdot[CH2CO]/d[C2H5] + // d()/d[CH2CO] + dqdci = +k_f * sc[28]; + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2632] -= dqdci; // dwdot[CH3]/d[CH2CO] + J[2642] += dqdci; // dwdot[C2H5]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 258: HCCO + O2 => 2 CO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[49]; + k_f = 286500 * exp(-0.02 * logT - (513.280999120814) * invT); + dlnkfdT = -0.02 * invT + (513.280999120814) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[26] += 2 * q; // CO + wdot[49] -= q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[49]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += 2 * dqdci; // dwdot[CO]/d[O2] + J[421] -= dqdci; // dwdot[HCCO]/d[O2] + // d()/d[HCCO] + dqdci = +k_f * sc[6]; + J[3042] += dqdci; // dwdot[OH]/d[HCCO] + J[3044] -= dqdci; // dwdot[O2]/d[HCCO] + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 259: HCCO + O2 => CO + CO2 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[49]; + k_f = 7170000 * exp(-0.142 * logT - (578.699165675428) * invT); + dlnkfdT = -0.142 * invT + (578.699165675428) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[26] += q; // CO + wdot[49] -= q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[49]; + J[374] += dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[421] -= dqdci; // dwdot[HCCO]/d[O2] + // d()/d[HCCO] + dqdci = +k_f * sc[6]; + J[3040] += dqdci; // dwdot[H]/d[HCCO] + J[3044] -= dqdci; // dwdot[O2]/d[HCCO] + J[3063] += dqdci; // dwdot[CO2]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 260: HCCO + O2 => CO + HCO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[49]; + k_f = 0.000327 * exp(2.692 * logT - (1781.89021361451) * invT); + dlnkfdT = 2.692 * invT + (1781.89021361451) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[32] += q; // HCO + wdot[49] -= q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[49]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[421] -= dqdci; // dwdot[HCCO]/d[O2] + // d()/d[HCCO] + dqdci = +k_f * sc[6]; + J[3041] += dqdci; // dwdot[O]/d[HCCO] + J[3044] -= dqdci; // dwdot[O2]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3070] += dqdci; // dwdot[HCO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 261: HCCO + OH <=> CH2CO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[49]; + k_f = 1.265 * exp(1.99 * logT - (5676.28399027724) * invT); + dlnkfdT = 1.99 * invT + (5676.28399027724) * invT2; + // reverse + phi_r = sc[3] * sc[42]; + Kc = exp(-g_RT[3] + g_RT[4] - g_RT[42] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[49]) + (h_RT[3] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[4] -= q; // OH + wdot[42] += q; // CH2CO + wdot[49] -= q; // HCCO + // d()/d[O] + dqdci = -k_r * sc[42]; + J[189] += dqdci; // dwdot[O]/d[O] + J[190] -= dqdci; // dwdot[OH]/d[O] + J[228] += dqdci; // dwdot[CH2CO]/d[O] + J[235] -= dqdci; // dwdot[HCCO]/d[O] + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[251] += dqdci; // dwdot[O]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CH2CO] + dqdci = -k_r * sc[3]; + J[2607] += dqdci; // dwdot[O]/d[CH2CO] + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] -= dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3041] += dqdci; // dwdot[O]/d[HCCO] + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3080] += dqdci; // dwdot[CH2CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 262: HCCO + OH <=> CH2O + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[49]; + k_f = 1.187e+15 * exp(-2.459 * logT - (1271.93044448801) * invT); + dlnkfdT = -2.459 * invT + (1271.93044448801) * invT2; + // reverse + phi_r = sc[26] * sc[33]; + Kc = exp(g_RT[4] - g_RT[26] - g_RT[33] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[49]) + (h_RT[26] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[49] -= q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[33]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + J[1661] -= dqdci; // dwdot[HCCO]/d[CO] + // d()/d[CH2O] + dqdci = -k_r * sc[26]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2095] -= dqdci; // dwdot[HCCO]/d[CH2O] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3071] += dqdci; // dwdot[CH2O]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 263: HCCO + OH => 2 CO + 2 H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[49]; + k_f = 263.8 * exp(1.41 * logT - (427.230949268207) * invT); + dlnkfdT = 1.41 * invT + (427.230949268207) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[4] -= q; // OH + wdot[26] += 2 * q; // CO + wdot[49] -= q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[250] += 2 * dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += 2 * dqdci; // dwdot[CO]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3040] += 2 * dqdci; // dwdot[H]/d[HCCO] + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 264: HCCO + OH <=> CH2 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[49]; + k_f = 208200000000001 * exp(-2.415 * logT - (1057.25821485572) * invT); + dlnkfdT = -2.415 * invT + (1057.25821485572) * invT2; + // reverse + phi_r = sc[25] * sc[31]; + Kc = exp(g_RT[4] - g_RT[25] - g_RT[31] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[49]) + (h_RT[25] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[25] += q; // CO2 + wdot[31] += q; // CH2 + wdot[49] -= q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[279] += dqdci; // dwdot[CH2]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CO2] + dqdci = -k_r * sc[31]; + J[1554] -= dqdci; // dwdot[OH]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1581] += dqdci; // dwdot[CH2]/d[CO2] + J[1599] -= dqdci; // dwdot[HCCO]/d[CO2] + // d()/d[CH2] + dqdci = -k_r * sc[25]; + J[1926] -= dqdci; // dwdot[OH]/d[CH2] + J[1947] += dqdci; // dwdot[CO2]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1971] -= dqdci; // dwdot[HCCO]/d[CH2] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3063] += dqdci; // dwdot[CO2]/d[HCCO] + J[3069] += dqdci; // dwdot[CH2]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 265: HCCO + O => 2 CO + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[49]; + k_f = 160000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[26] += 2 * q; // CO + wdot[49] -= q; // HCCO + // d()/d[O] + dqdci = +k_f * sc[49]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[212] += 2 * dqdci; // dwdot[CO]/d[O] + J[235] -= dqdci; // dwdot[HCCO]/d[O] + // d()/d[HCCO] + dqdci = +k_f * sc[3]; + J[3040] += dqdci; // dwdot[H]/d[HCCO] + J[3041] -= dqdci; // dwdot[O]/d[HCCO] + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 266: CH2 + HCCO <=> C2H3 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[31] * sc[49]; + k_f = 10000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[40]; + Kc = exp(-g_RT[26] + g_RT[31] - g_RT[40] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[31] + h_RT[49]) + (h_RT[26] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[31] -= q; // CH2 + wdot[40] += q; // C2H3 + wdot[49] -= q; // HCCO + // d()/d[CO] + dqdci = -k_r * sc[40]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1643] -= dqdci; // dwdot[CH2]/d[CO] + J[1652] += dqdci; // dwdot[C2H3]/d[CO] + J[1661] -= dqdci; // dwdot[HCCO]/d[CO] + // d()/d[CH2] + dqdci = +k_f * sc[49]; + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1962] += dqdci; // dwdot[C2H3]/d[CH2] + J[1971] -= dqdci; // dwdot[HCCO]/d[CH2] + // d()/d[C2H3] + dqdci = -k_r * sc[26]; + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2511] -= dqdci; // dwdot[CH2]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2529] -= dqdci; // dwdot[HCCO]/d[C2H3] + // d()/d[HCCO] + dqdci = +k_f * sc[31]; + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3069] -= dqdci; // dwdot[CH2]/d[HCCO] + J[3078] += dqdci; // dwdot[C2H3]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 267: H + HCCO <=> CH2 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[49]; + k_f = 0.0105 * exp(2.77 * logT - (736.205982072305) * invT); + dlnkfdT = 2.77 * invT + (736.205982072305) * invT2; + // reverse + phi_r = sc[26] * sc[31]; + Kc = exp(g_RT[2] - g_RT[26] - g_RT[31] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[49]) + (h_RT[26] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[26] += q; // CO + wdot[31] += q; // CH2 + wdot[49] -= q; // HCCO + // d()/d[H] + dqdci = +k_f * sc[49]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[155] += dqdci; // dwdot[CH2]/d[H] + J[173] -= dqdci; // dwdot[HCCO]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[31]; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1643] += dqdci; // dwdot[CH2]/d[CO] + J[1661] -= dqdci; // dwdot[HCCO]/d[CO] + // d()/d[CH2] + dqdci = -k_r * sc[26]; + J[1924] -= dqdci; // dwdot[H]/d[CH2] + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1971] -= dqdci; // dwdot[HCCO]/d[CH2] + // d()/d[HCCO] + dqdci = +k_f * sc[2]; + J[3040] -= dqdci; // dwdot[H]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3069] += dqdci; // dwdot[CH2]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 268: 2 HCCO => C2H2 + 2 CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[49] * sc[49]); + k_f = 10000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[26] += 2 * q; // CO + wdot[43] += q; // C2H2 + wdot[49] -= 2 * q; // HCCO + // d()/d[HCCO] + dqdci = +k_f * 2.000000 * sc[49]; + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3081] += dqdci; // dwdot[C2H2]/d[HCCO] + J[3087] += -2 * dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + J[3831] += -2 * dqdT; // dwdot[HCCO]/dT + + // reaction 269: CH3CHO + H <=> C2H5O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[48]; + k_f = 46.1 * exp(1.71 * logT - (3567.80616055546) * invT); + dlnkfdT = 1.71 * invT + (3567.80616055546) * invT2; + // reverse + phi_r = sc[47]; + Kc = refCinv * exp(g_RT[2] - g_RT[47] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[48]) + (h_RT[47]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[47] += q; // C2H5O + wdot[48] -= q; // CH3CHO + // d()/d[H] + dqdci = +k_f * sc[48]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[171] += dqdci; // dwdot[C2H5O]/d[H] + J[172] -= dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[C2H5O] + dqdci = -k_r; + J[2916] -= dqdci; // dwdot[H]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] -= dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = +k_f * sc[2]; + J[2978] -= dqdci; // dwdot[H]/d[CH3CHO] + J[3023] += dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 271: C2H5O + O2 <=> CH3CHO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[47]; + k_f = 42800 * exp(-(552.028682387778) * invT); + dlnkfdT = (552.028682387778) * invT2; + // reverse + phi_r = sc[10] * sc[48]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[47] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[47]) + (h_RT[10] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[47] -= q; // C2H5O + wdot[48] += q; // CH3CHO + // d()/d[O2] + dqdci = +k_f * sc[47]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[419] -= dqdci; // dwdot[C2H5O]/d[O2] + J[420] += dqdci; // dwdot[CH3CHO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[48]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[667] -= dqdci; // dwdot[C2H5O]/d[HO2] + J[668] += dqdci; // dwdot[CH3CHO]/d[HO2] + // d()/d[C2H5O] + dqdci = +k_f * sc[6]; + J[2920] -= dqdci; // dwdot[O2]/d[C2H5O] + J[2924] += dqdci; // dwdot[HO2]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] += dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = -k_r * sc[10]; + J[2982] -= dqdci; // dwdot[O2]/d[CH3CHO] + J[2986] += dqdci; // dwdot[HO2]/d[CH3CHO] + J[3023] -= dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 272: CH3O + HCO <=> CH3OH + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[32] * sc[35]; + k_f = 90000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[37]; + Kc = exp(-g_RT[26] + g_RT[32] + g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[35]) + (h_RT[26] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= q; // HCO + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[CO] + dqdci = -k_r * sc[37]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + J[1647] -= dqdci; // dwdot[CH3O]/d[CO] + J[1649] += dqdci; // dwdot[CH3OH]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[35]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2019] -= dqdci; // dwdot[CH3O]/d[HCO] + J[2021] += dqdci; // dwdot[CH3OH]/d[HCO] + // d()/d[CH3O] + dqdci = +k_f * sc[32]; + J[2196] += dqdci; // dwdot[CO]/d[CH3O] + J[2202] -= dqdci; // dwdot[HCO]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[26]; + J[2320] += dqdci; // dwdot[CO]/d[CH3OH] + J[2326] -= dqdci; // dwdot[HCO]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 275: H + IC3H7 <=> C3H8 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[55]; + k_f = 16600000 * exp(0.22 * logT); + dlnkfdT = 0.22 * invT; + // reverse + phi_r = sc[50]; + Kc = refCinv * exp(g_RT[2] - g_RT[50] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[55]) + (h_RT[50]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[50] += q; // C3H8 + wdot[55] -= q; // IC3H7 + // d()/d[H] + dqdci = +k_f * sc[55]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] += dqdci; // dwdot[C3H8]/d[H] + J[179] -= dqdci; // dwdot[IC3H7]/d[H] + // d()/d[C3H8] + dqdci = -k_r; + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] -= dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = +k_f * sc[2]; + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3460] += dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 276: C3H8 + IC3H7 <=> C3H8 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[50] * sc[55]; + k_f = 8.44e-09 * exp(4.2 * logT - (4390.06219248037) * invT); + dlnkfdT = 4.2 * invT + (4390.06219248037) * invT2; + // reverse + phi_r = sc[50] * sc[51]; + Kc = exp(g_RT[50] - g_RT[50] - g_RT[51] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[50] + h_RT[55]) + (h_RT[50] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[51] += q; // NC3H7 + wdot[55] -= q; // IC3H7 + // d()/d[C3H8] + dqdci = +k_f * sc[55] - k_r * sc[51]; + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + J[3155] -= dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[50]; + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3217] -= dqdci; // dwdot[IC3H7]/d[NC3H7] + // d()/d[IC3H7] + dqdci = +k_f * sc[50]; + J[3461] += dqdci; // dwdot[NC3H7]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 277: C3H8 + O2 <=> HO2 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[50]; + k_f = 39700000 * exp(-(25613.7282894602) * invT); + dlnkfdT = (25613.7282894602) * invT2; + // reverse + phi_r = sc[10] * sc[51]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[50]) + (h_RT[10] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[O2] + dqdci = +k_f * sc[50]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[422] -= dqdci; // dwdot[C3H8]/d[O2] + J[423] += dqdci; // dwdot[NC3H7]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[51]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[671] += dqdci; // dwdot[NC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[6]; + J[3106] -= dqdci; // dwdot[O2]/d[C3H8] + J[3110] += dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[10]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3172] += dqdci; // dwdot[HO2]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 278: C3H8 + H <=> H2 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[50]; + k_f = 7.7 * exp(2.25 * logT - (3737.89339359746) * invT); + dlnkfdT = 2.25 * invT + (3737.89339359746) * invT2; + // reverse + phi_r = sc[1] * sc[51]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[50]) + (h_RT[1] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[H2] + dqdci = -k_r * sc[51]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[112] -= dqdci; // dwdot[C3H8]/d[H2] + J[113] += dqdci; // dwdot[NC3H7]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[50]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] -= dqdci; // dwdot[C3H8]/d[H] + J[175] += dqdci; // dwdot[NC3H7]/d[H] + // d()/d[C3H8] + dqdci = +k_f * sc[2]; + J[3101] += dqdci; // dwdot[H2]/d[C3H8] + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[1]; + J[3163] += dqdci; // dwdot[H2]/d[NC3H7] + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 279: C3H8 + H <=> H2 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[50]; + k_f = 6.1 * exp(2.22 * logT - (2495.95466239141) * invT); + dlnkfdT = 2.22 * invT + (2495.95466239141) * invT2; + // reverse + phi_r = sc[1] * sc[55]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[50]) + (h_RT[1] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[H2] + dqdci = -k_r * sc[55]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[112] -= dqdci; // dwdot[C3H8]/d[H2] + J[117] += dqdci; // dwdot[IC3H7]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[50]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] -= dqdci; // dwdot[C3H8]/d[H] + J[179] += dqdci; // dwdot[IC3H7]/d[H] + // d()/d[C3H8] + dqdci = +k_f * sc[2]; + J[3101] += dqdci; // dwdot[H2]/d[C3H8] + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[1]; + J[3411] += dqdci; // dwdot[H2]/d[IC3H7] + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 280: C3H8 + O <=> NC3H7 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[50]; + k_f = 3.71 * exp(2.4 * logT - (2770.20774525498) * invT); + dlnkfdT = 2.4 * invT + (2770.20774525498) * invT2; + // reverse + phi_r = sc[4] * sc[51]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[50]) + (h_RT[4] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[O] + dqdci = +k_f * sc[50]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[236] -= dqdci; // dwdot[C3H8]/d[O] + J[237] += dqdci; // dwdot[NC3H7]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[51]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[299] += dqdci; // dwdot[NC3H7]/d[OH] + // d()/d[C3H8] + dqdci = +k_f * sc[3]; + J[3103] -= dqdci; // dwdot[O]/d[C3H8] + J[3104] += dqdci; // dwdot[OH]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[4]; + J[3165] -= dqdci; // dwdot[O]/d[NC3H7] + J[3166] += dqdci; // dwdot[OH]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 281: C3H8 + OH <=> H2O + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[50]; + k_f = 6.86508 * exp(2 * logT - (340.833176699529) * invT); + dlnkfdT = 2 * invT + (340.833176699529) * invT2; + // reverse + phi_r = sc[5] * sc[51]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[50]) + (h_RT[5] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[OH] + dqdci = +k_f * sc[50]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[299] += dqdci; // dwdot[NC3H7]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[51]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[360] -= dqdci; // dwdot[C3H8]/d[H2O] + J[361] += dqdci; // dwdot[NC3H7]/d[H2O] + // d()/d[C3H8] + dqdci = +k_f * sc[4]; + J[3104] -= dqdci; // dwdot[OH]/d[C3H8] + J[3105] += dqdci; // dwdot[H2O]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[5]; + J[3166] -= dqdci; // dwdot[OH]/d[NC3H7] + J[3167] += dqdci; // dwdot[H2O]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 282: C3H8 + OH <=> H2O + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[50]; + k_f = 5.3 * exp(1.93 * logT - (-121.275216458937) * invT); + dlnkfdT = 1.93 * invT + (-121.275216458937) * invT2; + // reverse + phi_r = sc[5] * sc[55]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[50]) + (h_RT[5] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[OH] + dqdci = +k_f * sc[50]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[303] += dqdci; // dwdot[IC3H7]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[55]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[360] -= dqdci; // dwdot[C3H8]/d[H2O] + J[365] += dqdci; // dwdot[IC3H7]/d[H2O] + // d()/d[C3H8] + dqdci = +k_f * sc[4]; + J[3104] -= dqdci; // dwdot[OH]/d[C3H8] + J[3105] += dqdci; // dwdot[H2O]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[5]; + J[3414] -= dqdci; // dwdot[OH]/d[IC3H7] + J[3415] += dqdci; // dwdot[H2O]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 283: C3H8 + HO2 <=> H2O2 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[50]; + k_f = 2.704e-07 * exp(4.125 * logT - (7636.81612025243) * invT); + dlnkfdT = 4.125 * invT + (7636.81612025243) * invT2; + // reverse + phi_r = sc[9] * sc[51]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[50]) + (h_RT[9] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[H2O2] + dqdci = -k_r * sc[51]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[608] -= dqdci; // dwdot[C3H8]/d[H2O2] + J[609] += dqdci; // dwdot[NC3H7]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[50]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[671] += dqdci; // dwdot[NC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[10]; + J[3109] += dqdci; // dwdot[H2O2]/d[C3H8] + J[3110] -= dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[9]; + J[3171] += dqdci; // dwdot[H2O2]/d[NC3H7] + J[3172] -= dqdci; // dwdot[HO2]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 284: C3H8 + HO2 <=> H2O2 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[50]; + k_f = 6.324e-06 * exp(3.67 * logT - (6751.15478843612) * invT); + dlnkfdT = 3.67 * invT + (6751.15478843612) * invT2; + // reverse + phi_r = sc[9] * sc[55]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[50]) + (h_RT[9] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[H2O2] + dqdci = -k_r * sc[55]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[608] -= dqdci; // dwdot[C3H8]/d[H2O2] + J[613] += dqdci; // dwdot[IC3H7]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[50]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[675] += dqdci; // dwdot[IC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[10]; + J[3109] += dqdci; // dwdot[H2O2]/d[C3H8] + J[3110] -= dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[9]; + J[3419] += dqdci; // dwdot[H2O2]/d[IC3H7] + J[3420] -= dqdci; // dwdot[HO2]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 285: C3H8 + CH3 <=> CH4 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[50]; + k_f = 1.51e-06 * exp(3.46 * logT - (2757.62732860986) * invT); + dlnkfdT = 3.46 * invT + (2757.62732860986) * invT2; + // reverse + phi_r = sc[27] * sc[55]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[50]) + (h_RT[27] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[CH4] + dqdci = -k_r * sc[55]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1724] -= dqdci; // dwdot[C3H8]/d[CH4] + J[1729] += dqdci; // dwdot[IC3H7]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[50]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1786] -= dqdci; // dwdot[C3H8]/d[CH3] + J[1791] += dqdci; // dwdot[IC3H7]/d[CH3] + // d()/d[C3H8] + dqdci = +k_f * sc[28]; + J[3127] += dqdci; // dwdot[CH4]/d[C3H8] + J[3128] -= dqdci; // dwdot[CH3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[27]; + J[3437] += dqdci; // dwdot[CH4]/d[IC3H7] + J[3438] -= dqdci; // dwdot[CH3]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 286: C3H8 + CH3 <=> CH4 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[50]; + k_f = 3.45e-05 * exp(3.44 * logT - (5233.45332436908) * invT); + dlnkfdT = 3.44 * invT + (5233.45332436908) * invT2; + // reverse + phi_r = sc[27] * sc[51]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[50]) + (h_RT[27] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[CH4] + dqdci = -k_r * sc[51]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1724] -= dqdci; // dwdot[C3H8]/d[CH4] + J[1725] += dqdci; // dwdot[NC3H7]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[50]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1786] -= dqdci; // dwdot[C3H8]/d[CH3] + J[1787] += dqdci; // dwdot[NC3H7]/d[CH3] + // d()/d[C3H8] + dqdci = +k_f * sc[28]; + J[3127] += dqdci; // dwdot[CH4]/d[C3H8] + J[3128] -= dqdci; // dwdot[CH3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[27]; + J[3189] += dqdci; // dwdot[CH4]/d[NC3H7] + J[3190] -= dqdci; // dwdot[CH3]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 287: C2H3 + C3H8 <=> C2H4 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[40] * sc[50]; + k_f = 0.00084 * exp(3.05 * logT - (3019.29999482832) * invT); + dlnkfdT = 3.05 * invT + (3019.29999482832) * invT2; + // reverse + phi_r = sc[34] * sc[51]; + Kc = exp(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[40] + h_RT[50]) + (h_RT[34] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[C2H4] + dqdci = -k_r * sc[51]; + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + J[2158] -= dqdci; // dwdot[C3H8]/d[C2H4] + J[2159] += dqdci; // dwdot[NC3H7]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[50]; + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2530] -= dqdci; // dwdot[C3H8]/d[C2H3] + J[2531] += dqdci; // dwdot[NC3H7]/d[C2H3] + // d()/d[C3H8] + dqdci = +k_f * sc[40]; + J[3134] += dqdci; // dwdot[C2H4]/d[C3H8] + J[3140] -= dqdci; // dwdot[C2H3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[34]; + J[3196] += dqdci; // dwdot[C2H4]/d[NC3H7] + J[3202] -= dqdci; // dwdot[C2H3]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 288: C2H5 + C3H8 <=> C2H6 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[38] * sc[50]; + k_f = 3.132e-07 * exp(3.76 * logT - (4823.73431507088) * invT); + dlnkfdT = 3.76 * invT + (4823.73431507088) * invT2; + // reverse + phi_r = sc[39] * sc[51]; + Kc = exp(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[38] + h_RT[50]) + (h_RT[39] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[C2H5] + dqdci = +k_f * sc[50]; + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2406] -= dqdci; // dwdot[C3H8]/d[C2H5] + J[2407] += dqdci; // dwdot[NC3H7]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[51]; + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2468] -= dqdci; // dwdot[C3H8]/d[C2H6] + J[2469] += dqdci; // dwdot[NC3H7]/d[C2H6] + // d()/d[C3H8] + dqdci = +k_f * sc[38]; + J[3138] -= dqdci; // dwdot[C2H5]/d[C3H8] + J[3139] += dqdci; // dwdot[C2H6]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[39]; + J[3200] -= dqdci; // dwdot[C2H5]/d[NC3H7] + J[3201] += dqdci; // dwdot[C2H6]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 289: C3H8 + CH3O2 <=> CH3O2H + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[50]; + k_f = 6.71e-06 * exp(3.72 * logT - (8504.36165209976) * invT); + dlnkfdT = 3.72 * invT + (8504.36165209976) * invT2; + // reverse + phi_r = sc[30] * sc[51]; + Kc = exp(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[50]) + (h_RT[30] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[CH3O2] + dqdci = +k_f * sc[50]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1848] -= dqdci; // dwdot[C3H8]/d[CH3O2] + J[1849] += dqdci; // dwdot[NC3H7]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[51]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1910] -= dqdci; // dwdot[C3H8]/d[CH3O2H] + J[1911] += dqdci; // dwdot[NC3H7]/d[CH3O2H] + // d()/d[C3H8] + dqdci = +k_f * sc[29]; + J[3129] -= dqdci; // dwdot[CH3O2]/d[C3H8] + J[3130] += dqdci; // dwdot[CH3O2H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[30]; + J[3191] -= dqdci; // dwdot[CH3O2]/d[NC3H7] + J[3192] += dqdci; // dwdot[CH3O2H]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 290: C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[45] * sc[50]; + k_f = 7.14e-06 * exp(3.65 * logT - (8605.00498526071) * invT); + dlnkfdT = 3.65 * invT + (8605.00498526071) * invT2; + // reverse + phi_r = sc[46] * sc[51]; + Kc = exp(g_RT[45] - g_RT[46] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[45] + h_RT[50]) + (h_RT[46] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[C2H5O2] + dqdci = +k_f * sc[50]; + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + J[2840] -= dqdci; // dwdot[C3H8]/d[C2H5O2] + J[2841] += dqdci; // dwdot[NC3H7]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[51]; + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + J[2902] -= dqdci; // dwdot[C3H8]/d[C2H5O2H] + J[2903] += dqdci; // dwdot[NC3H7]/d[C2H5O2H] + // d()/d[C3H8] + dqdci = +k_f * sc[45]; + J[3145] -= dqdci; // dwdot[C2H5O2]/d[C3H8] + J[3146] += dqdci; // dwdot[C2H5O2H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[46]; + J[3207] -= dqdci; // dwdot[C2H5O2]/d[NC3H7] + J[3208] += dqdci; // dwdot[C2H5O2H]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 291: C3H8 + O2 <=> HO2 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[50]; + k_f = 39700000 * exp(-(24003.4349588851) * invT); + dlnkfdT = (24003.4349588851) * invT2; + // reverse + phi_r = sc[10] * sc[55]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[50]) + (h_RT[10] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[O2] + dqdci = +k_f * sc[50]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[422] -= dqdci; // dwdot[C3H8]/d[O2] + J[427] += dqdci; // dwdot[IC3H7]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[55]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[675] += dqdci; // dwdot[IC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[6]; + J[3106] -= dqdci; // dwdot[O2]/d[C3H8] + J[3110] += dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[10]; + J[3416] -= dqdci; // dwdot[O2]/d[IC3H7] + J[3420] += dqdci; // dwdot[HO2]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 292: C3H8 + O <=> IC3H7 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[50]; + k_f = 0.549 * exp(2.5 * logT - (1580.10033062682) * invT); + dlnkfdT = 2.5 * invT + (1580.10033062682) * invT2; + // reverse + phi_r = sc[4] * sc[55]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[50]) + (h_RT[4] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[O] + dqdci = +k_f * sc[50]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[236] -= dqdci; // dwdot[C3H8]/d[O] + J[241] += dqdci; // dwdot[IC3H7]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[55]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[303] += dqdci; // dwdot[IC3H7]/d[OH] + // d()/d[C3H8] + dqdci = +k_f * sc[3]; + J[3103] -= dqdci; // dwdot[O]/d[C3H8] + J[3104] += dqdci; // dwdot[OH]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[4]; + J[3413] -= dqdci; // dwdot[O]/d[IC3H7] + J[3414] += dqdci; // dwdot[OH]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 293: C2H3 + C3H8 <=> C2H4 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[40] * sc[50]; + k_f = 0.00102 * exp(2.92 * logT - (2113.50999637982) * invT); + dlnkfdT = 2.92 * invT + (2113.50999637982) * invT2; + // reverse + phi_r = sc[34] * sc[55]; + Kc = exp(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[40] + h_RT[50]) + (h_RT[34] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[C2H4] + dqdci = -k_r * sc[55]; + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + J[2158] -= dqdci; // dwdot[C3H8]/d[C2H4] + J[2163] += dqdci; // dwdot[IC3H7]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[50]; + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2530] -= dqdci; // dwdot[C3H8]/d[C2H3] + J[2535] += dqdci; // dwdot[IC3H7]/d[C2H3] + // d()/d[C3H8] + dqdci = +k_f * sc[40]; + J[3134] += dqdci; // dwdot[C2H4]/d[C3H8] + J[3140] -= dqdci; // dwdot[C2H3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[34]; + J[3444] += dqdci; // dwdot[C2H4]/d[IC3H7] + J[3450] -= dqdci; // dwdot[C2H3]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 294: C2H5 + C3H8 <=> C2H6 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[38] * sc[50]; + k_f = 1.566e-07 * exp(3.71 * logT - (3298.78653101626) * invT); + dlnkfdT = 3.71 * invT + (3298.78653101626) * invT2; + // reverse + phi_r = sc[39] * sc[55]; + Kc = exp(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[38] + h_RT[50]) + (h_RT[39] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[C2H5] + dqdci = +k_f * sc[50]; + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2406] -= dqdci; // dwdot[C3H8]/d[C2H5] + J[2411] += dqdci; // dwdot[IC3H7]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[55]; + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2468] -= dqdci; // dwdot[C3H8]/d[C2H6] + J[2473] += dqdci; // dwdot[IC3H7]/d[C2H6] + // d()/d[C3H8] + dqdci = +k_f * sc[38]; + J[3138] -= dqdci; // dwdot[C2H5]/d[C3H8] + J[3139] += dqdci; // dwdot[C2H6]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[39]; + J[3448] -= dqdci; // dwdot[C2H5]/d[IC3H7] + J[3449] += dqdci; // dwdot[C2H6]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 295: C3H8 + CH3O2 <=> CH3O2H + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[50]; + k_f = 4.02e-05 * exp(3.41 * logT - (7095.35498784655) * invT); + dlnkfdT = 3.41 * invT + (7095.35498784655) * invT2; + // reverse + phi_r = sc[30] * sc[55]; + Kc = exp(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[50]) + (h_RT[30] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[CH3O2] + dqdci = +k_f * sc[50]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1848] -= dqdci; // dwdot[C3H8]/d[CH3O2] + J[1853] += dqdci; // dwdot[IC3H7]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[55]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1910] -= dqdci; // dwdot[C3H8]/d[CH3O2H] + J[1915] += dqdci; // dwdot[IC3H7]/d[CH3O2H] + // d()/d[C3H8] + dqdci = +k_f * sc[29]; + J[3129] -= dqdci; // dwdot[CH3O2]/d[C3H8] + J[3130] += dqdci; // dwdot[CH3O2H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[30]; + J[3439] -= dqdci; // dwdot[CH3O2]/d[IC3H7] + J[3440] += dqdci; // dwdot[CH3O2H]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 296: H + IC3H7 <=> C2H5 + CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[55]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[28] * sc[38]; + Kc = exp(g_RT[2] - g_RT[28] - g_RT[38] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[55]) + (h_RT[28] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[38] += q; // C2H5 + wdot[55] -= q; // IC3H7 + // d()/d[H] + dqdci = +k_f * sc[55]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + J[179] -= dqdci; // dwdot[IC3H7]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[38]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1791] -= dqdci; // dwdot[IC3H7]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[28]; + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2411] -= dqdci; // dwdot[IC3H7]/d[C2H5] + // d()/d[IC3H7] + dqdci = +k_f * sc[2]; + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3438] += dqdci; // dwdot[CH3]/d[IC3H7] + J[3448] += dqdci; // dwdot[C2H5]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 297: IC3H7 + OH <=> C3H6 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[55]; + k_f = 24100000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[56]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[55]) + (h_RT[5] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[OH] + dqdci = +k_f * sc[55]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[303] -= dqdci; // dwdot[IC3H7]/d[OH] + J[304] += dqdci; // dwdot[C3H6]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[56]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[365] -= dqdci; // dwdot[IC3H7]/d[H2O] + J[366] += dqdci; // dwdot[C3H6]/d[H2O] + // d()/d[IC3H7] + dqdci = +k_f * sc[4]; + J[3414] -= dqdci; // dwdot[OH]/d[IC3H7] + J[3415] += dqdci; // dwdot[H2O]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[5]; + J[3476] -= dqdci; // dwdot[OH]/d[C3H6] + J[3477] += dqdci; // dwdot[H2O]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 298: IC3H7 + O <=> CH3 + CH3CHO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[55]; + k_f = 45600000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[28] * sc[48]; + Kc = exp(g_RT[3] - g_RT[28] - g_RT[48] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[55]) + (h_RT[28] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[28] += q; // CH3 + wdot[48] += q; // CH3CHO + wdot[55] -= q; // IC3H7 + // d()/d[O] + dqdci = +k_f * sc[55]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + J[234] += dqdci; // dwdot[CH3CHO]/d[O] + J[241] -= dqdci; // dwdot[IC3H7]/d[O] + // d()/d[CH3] + dqdci = -k_r * sc[48]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1784] += dqdci; // dwdot[CH3CHO]/d[CH3] + J[1791] -= dqdci; // dwdot[IC3H7]/d[CH3] + // d()/d[CH3CHO] + dqdci = -k_r * sc[28]; + J[2979] -= dqdci; // dwdot[O]/d[CH3CHO] + J[3004] += dqdci; // dwdot[CH3]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + J[3031] -= dqdci; // dwdot[IC3H7]/d[CH3CHO] + // d()/d[IC3H7] + dqdci = +k_f * sc[3]; + J[3413] -= dqdci; // dwdot[O]/d[IC3H7] + J[3438] += dqdci; // dwdot[CH3]/d[IC3H7] + J[3458] += dqdci; // dwdot[CH3CHO]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 299: IC3H7 + O <=> C3H6 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[55]; + k_f = 27400000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[56]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[55]) + (h_RT[4] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[55]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[241] -= dqdci; // dwdot[IC3H7]/d[O] + J[242] += dqdci; // dwdot[C3H6]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[56]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[303] -= dqdci; // dwdot[IC3H7]/d[OH] + J[304] += dqdci; // dwdot[C3H6]/d[OH] + // d()/d[IC3H7] + dqdci = +k_f * sc[3]; + J[3413] -= dqdci; // dwdot[O]/d[IC3H7] + J[3414] += dqdci; // dwdot[OH]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[4]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3476] += dqdci; // dwdot[OH]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 300: NC3H7 + O2 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[51]; + k_f = 11800000000000 * exp(-2.35 * logT - (3673.24514854153) * invT); + dlnkfdT = -2.35 * invT + (3673.24514854153) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[51]) + (h_RT[10] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[O2] + dqdci = +k_f * sc[51]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[423] -= dqdci; // dwdot[NC3H7]/d[O2] + J[428] += dqdci; // dwdot[C3H6]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[671] -= dqdci; // dwdot[NC3H7]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + // d()/d[NC3H7] + dqdci = +k_f * sc[6]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3172] += dqdci; // dwdot[HO2]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3478] -= dqdci; // dwdot[O2]/d[C3H6] + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 301: IC3H7 + O2 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[55]; + k_f = 4049999999999.99 * exp(-2.07 * logT - (2501.72655754819) * invT); + dlnkfdT = -2.07 * invT + (2501.72655754819) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[55]) + (h_RT[10] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[O2] + dqdci = +k_f * sc[55]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[427] -= dqdci; // dwdot[IC3H7]/d[O2] + J[428] += dqdci; // dwdot[C3H6]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[675] -= dqdci; // dwdot[IC3H7]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + // d()/d[IC3H7] + dqdci = +k_f * sc[6]; + J[3416] -= dqdci; // dwdot[O2]/d[IC3H7] + J[3420] += dqdci; // dwdot[HO2]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3478] -= dqdci; // dwdot[O2]/d[C3H6] + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 302: NC3H7 + O2 <=> C3H6OOH1-3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[51]; + k_f = 207000000 * exp(-0.4 * logT - (7627.80854193452) * invT); + dlnkfdT = -0.4 * invT + (7627.80854193452) * invT2; + // reverse + phi_r = sc[57]; + Kc = refCinv * exp(g_RT[6] + g_RT[51] - g_RT[57]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[51]) + (h_RT[57]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[51] -= q; // NC3H7 + wdot[57] += q; // C3H6OOH1-3 + // d()/d[O2] + dqdci = +k_f * sc[51]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[423] -= dqdci; // dwdot[NC3H7]/d[O2] + J[429] += dqdci; // dwdot[C3H6OOH1-3]/d[O2] + // d()/d[NC3H7] + dqdci = +k_f * sc[6]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3219] += dqdci; // dwdot[C3H6OOH1-3]/d[NC3H7] + // d()/d[C3H6OOH1-3] + dqdci = -k_r; + J[3540] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3] + J[3585] -= dqdci; // dwdot[NC3H7]/d[C3H6OOH1-3] + J[3591] += dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3839] += dqdT; // dwdot[C3H6OOH1-3]/dT + + // reaction 303: NC3H7 + O2 <=> NC3H7O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[51]; + k_f = 20900100 * exp(-0.499 * logT - (-472.230093174462) * invT); + dlnkfdT = -0.499 * invT + (-472.230093174462) * invT2; + // reverse + phi_r = sc[54]; + Kc = refCinv * exp(g_RT[6] + g_RT[51] - g_RT[54]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[51]) + (h_RT[54]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[51] -= q; // NC3H7 + wdot[54] += q; // NC3H7O2 + // d()/d[O2] + dqdci = +k_f * sc[51]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[423] -= dqdci; // dwdot[NC3H7]/d[O2] + J[426] += dqdci; // dwdot[NC3H7O2]/d[O2] + // d()/d[NC3H7] + dqdci = +k_f * sc[6]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3216] += dqdci; // dwdot[NC3H7O2]/d[NC3H7] + // d()/d[NC3H7O2] + dqdci = -k_r; + J[3354] -= dqdci; // dwdot[O2]/d[NC3H7O2] + J[3399] -= dqdci; // dwdot[NC3H7]/d[NC3H7O2] + J[3402] += dqdci; // dwdot[NC3H7O2]/d[NC3H7O2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3836] += dqdT; // dwdot[NC3H7O2]/dT + + // reaction 304: NC3H7O2 <=> C3H6OOH1-3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[54]; + k_f = 1500 * exp(2.32 * logT - (9963.68998293345) * invT); + dlnkfdT = 2.32 * invT + (9963.68998293345) * invT2; + // reverse + phi_r = sc[57]; + Kc = exp(g_RT[54] - g_RT[57]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[54]) + (h_RT[57])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[54] -= q; // NC3H7O2 + wdot[57] += q; // C3H6OOH1-3 + // d()/d[NC3H7O2] + dqdci = +k_f; + J[3402] -= dqdci; // dwdot[NC3H7O2]/d[NC3H7O2] + J[3405] += dqdci; // dwdot[C3H6OOH1-3]/d[NC3H7O2] + // d()/d[C3H6OOH1-3] + dqdci = -k_r; + J[3588] -= dqdci; // dwdot[NC3H7O2]/d[C3H6OOH1-3] + J[3591] += dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + // d()/dT + J[3836] -= dqdT; // dwdot[NC3H7O2]/dT + J[3839] += dqdT; // dwdot[C3H6OOH1-3]/dT + + // reaction 305: C3H6OOH1-3 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[57]; + k_f = 1.96999999999999e+26 * exp(-5.97 * logT - (9431.6893238447) * invT); + dlnkfdT = -5.97 * invT + (9431.6893238447) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = refC * exp(-g_RT[10] - g_RT[56] + g_RT[57]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[57]) + (h_RT[10] + h_RT[56]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] += q; // HO2 + wdot[56] += q; // C3H6 + wdot[57] -= q; // C3H6OOH1-3 + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + J[677] -= dqdci; // dwdot[C3H6OOH1-3]/d[HO2] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + J[3529] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6] + // d()/d[C3H6OOH1-3] + dqdci = +k_f; + J[3544] += dqdci; // dwdot[HO2]/d[C3H6OOH1-3] + J[3590] += dqdci; // dwdot[C3H6]/d[C3H6OOH1-3] + J[3591] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + // d()/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + J[3839] -= dqdT; // dwdot[C3H6OOH1-3]/dT + + // reaction 306: C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[57]; + k_f = 7.46999999999997e+30 * exp(-7.85 * logT - (3383.80498670397) * invT); + dlnkfdT = -7.85 * invT + (3383.80498670397) * invT2; + // reverse + phi_r = sc[58]; + Kc = refCinv * exp(g_RT[6] + g_RT[57] - g_RT[58]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[57]) + (h_RT[58]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[57] -= q; // C3H6OOH1-3 + wdot[58] += q; // C3H6OOH1-3O2 + // d()/d[O2] + dqdci = +k_f * sc[57]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[429] -= dqdci; // dwdot[C3H6OOH1-3]/d[O2] + J[430] += dqdci; // dwdot[C3H6OOH1-3O2]/d[O2] + // d()/d[C3H6OOH1-3] + dqdci = +k_f * sc[6]; + J[3540] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3] + J[3591] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + J[3592] += dqdci; // dwdot[C3H6OOH1-3O2]/d[C3H6OOH1-3] + // d()/d[C3H6OOH1-3O2] + dqdci = -k_r; + J[3602] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3O2] + J[3653] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3O2] + J[3654] += dqdci; // dwdot[C3H6OOH1-3O2]/d[C3H6OOH1-3O2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3839] -= dqdT; // dwdot[C3H6OOH1-3]/dT + J[3840] += dqdT; // dwdot[C3H6OOH1-3O2]/dT + + // reaction 307: C3H6OOH1-3 + O2 => OCHCH2CH2O + 2 OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[57]; + k_f = 3.70000000000001e+21 * exp(-5.03 * logT - (4355.05340904034) * invT); + dlnkfdT = -5.03 * invT + (4355.05340904034) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += 2 * q; // OH + wdot[6] -= q; // O2 + wdot[57] -= q; // C3H6OOH1-3 + wdot[59] += q; // OCHCH2CH2O + // d()/d[O2] + dqdci = +k_f * sc[57]; + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[429] -= dqdci; // dwdot[C3H6OOH1-3]/d[O2] + J[431] += dqdci; // dwdot[OCHCH2CH2O]/d[O2] + // d()/d[C3H6OOH1-3] + dqdci = +k_f * sc[6]; + J[3538] += 2 * dqdci; // dwdot[OH]/d[C3H6OOH1-3] + J[3540] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3] + J[3591] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + J[3593] += dqdci; // dwdot[OCHCH2CH2O]/d[C3H6OOH1-3] + // d()/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3839] -= dqdT; // dwdot[C3H6OOH1-3]/dT + J[3841] += dqdT; // dwdot[OCHCH2CH2O]/dT + + // reaction 308: C3H6OOH1-3O2 <=> C3KET13 + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[58]; + k_f = 1.5e+19 * exp(-2.88 * logT - (10466.9066487382) * invT); + dlnkfdT = -2.88 * invT + (10466.9066487382) * invT2; + // reverse + phi_r = sc[4] * sc[60]; + Kc = refC * exp(-g_RT[4] + g_RT[58] - g_RT[60]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[58]) + (h_RT[4] + h_RT[60]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[58] -= q; // C3H6OOH1-3O2 + wdot[60] += q; // C3KET13 + // d()/d[OH] + dqdci = -k_r * sc[60]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[306] -= dqdci; // dwdot[C3H6OOH1-3O2]/d[OH] + J[308] += dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[C3H6OOH1-3O2] + dqdci = +k_f; + J[3600] += dqdci; // dwdot[OH]/d[C3H6OOH1-3O2] + J[3654] -= dqdci; // dwdot[C3H6OOH1-3O2]/d[C3H6OOH1-3O2] + J[3656] += dqdci; // dwdot[C3KET13]/d[C3H6OOH1-3O2] + // d()/d[C3KET13] + dqdci = -k_r * sc[4]; + J[3724] += dqdci; // dwdot[OH]/d[C3KET13] + J[3778] -= dqdci; // dwdot[C3H6OOH1-3O2]/d[C3KET13] + J[3780] += dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3840] -= dqdT; // dwdot[C3H6OOH1-3O2]/dT + J[3842] += dqdT; // dwdot[C3KET13]/dT + + // reaction 309: NC3H7O2 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[54]; + k_f = 187200000 * exp(1.25 * logT - (14895.2133078197) * invT); + dlnkfdT = 1.25 * invT + (14895.2133078197) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = refC * exp(-g_RT[10] + g_RT[54] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[54]) + (h_RT[10] + h_RT[56]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] += q; // HO2 + wdot[54] -= q; // NC3H7O2 + wdot[56] += q; // C3H6 + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[674] -= dqdci; // dwdot[NC3H7O2]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + // d()/d[NC3H7O2] + dqdci = +k_f; + J[3358] += dqdci; // dwdot[HO2]/d[NC3H7O2] + J[3402] -= dqdci; // dwdot[NC3H7O2]/d[NC3H7O2] + J[3404] += dqdci; // dwdot[C3H6]/d[NC3H7O2] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3526] -= dqdci; // dwdot[NC3H7O2]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3836] -= dqdT; // dwdot[NC3H7O2]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 310: C3KET13 <=> OCHCH2CH2O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[60]; + k_f = 1.07000000000001e+54 * exp(-12.1 * logT - (28111.0919585159) * invT); + dlnkfdT = -12.1 * invT + (28111.0919585159) * invT2; + // reverse + phi_r = sc[4] * sc[59]; + Kc = refC * exp(-g_RT[4] - g_RT[59] + g_RT[60]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[60]) + (h_RT[4] + h_RT[59]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[59] += q; // OCHCH2CH2O + wdot[60] -= q; // C3KET13 + // d()/d[OH] + dqdci = -k_r * sc[59]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[307] += dqdci; // dwdot[OCHCH2CH2O]/d[OH] + J[308] -= dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[OCHCH2CH2O] + dqdci = -k_r * sc[4]; + J[3662] += dqdci; // dwdot[OH]/d[OCHCH2CH2O] + J[3717] += dqdci; // dwdot[OCHCH2CH2O]/d[OCHCH2CH2O] + J[3718] -= dqdci; // dwdot[C3KET13]/d[OCHCH2CH2O] + // d()/d[C3KET13] + dqdci = +k_f; + J[3724] += dqdci; // dwdot[OH]/d[C3KET13] + J[3779] += dqdci; // dwdot[OCHCH2CH2O]/d[C3KET13] + J[3780] -= dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3841] += dqdT; // dwdot[OCHCH2CH2O]/dT + J[3842] -= dqdT; // dwdot[C3KET13]/dT + + // reaction 311: OCHCH2CH2O <=> CH2CHO + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[59]; + k_f = 49400000000 * exp(0.857 * logT - (2923.28625499278) * invT); + dlnkfdT = 0.857 * invT + (2923.28625499278) * invT2; + // reverse + phi_r = sc[33] * sc[41]; + Kc = refC * exp(-g_RT[33] - g_RT[41] + g_RT[59]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[59]) + (h_RT[33] + h_RT[41]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[41] += q; // CH2CHO + wdot[59] -= q; // OCHCH2CH2O + // d()/d[CH2O] + dqdci = -k_r * sc[41]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2087] += dqdci; // dwdot[CH2CHO]/d[CH2O] + J[2105] -= dqdci; // dwdot[OCHCH2CH2O]/d[CH2O] + // d()/d[CH2CHO] + dqdci = -k_r * sc[33]; + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2601] -= dqdci; // dwdot[OCHCH2CH2O]/d[CH2CHO] + // d()/d[OCHCH2CH2O] + dqdci = +k_f; + J[3691] += dqdci; // dwdot[CH2O]/d[OCHCH2CH2O] + J[3699] += dqdci; // dwdot[CH2CHO]/d[OCHCH2CH2O] + J[3717] -= dqdci; // dwdot[OCHCH2CH2O]/d[OCHCH2CH2O] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3841] -= dqdT; // dwdot[OCHCH2CH2O]/dT + + // reaction 312: C3KET13 + OH => CH2CO + CH2O + H2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[60]; + k_f = 0.639 * exp(2 * logT - (-1682.6709836178) * invT); + dlnkfdT = 2 * invT + (-1682.6709836178) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[33] += q; // CH2O + wdot[42] += q; // CH2CO + wdot[60] -= q; // C3KET13 + // d()/d[OH] + dqdci = +k_f * sc[60]; + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[308] -= dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[C3KET13] + dqdci = +k_f * sc[4]; + J[3725] += dqdci; // dwdot[H2O]/d[C3KET13] + J[3753] += dqdci; // dwdot[CH2O]/d[C3KET13] + J[3762] += dqdci; // dwdot[CH2CO]/d[C3KET13] + J[3780] -= dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3842] -= dqdT; // dwdot[C3KET13]/dT + + // reaction 313: C3KET13 + OH => CH3CHO + CO + H2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[60]; + k_f = 0.1598 * exp(2 * logT - (-1682.6709836178) * invT); + dlnkfdT = 2 * invT + (-1682.6709836178) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[26] += q; // CO + wdot[48] += q; // CH3CHO + wdot[60] -= q; // C3KET13 + // d()/d[OH] + dqdci = +k_f * sc[60]; + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[296] += dqdci; // dwdot[CH3CHO]/d[OH] + J[308] -= dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[C3KET13] + dqdci = +k_f * sc[4]; + J[3725] += dqdci; // dwdot[H2O]/d[C3KET13] + J[3746] += dqdci; // dwdot[CO]/d[C3KET13] + J[3768] += dqdci; // dwdot[CH3CHO]/d[C3KET13] + J[3780] -= dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + J[3842] -= dqdT; // dwdot[C3KET13]/dT + + // reaction 314: H + NC3H7 <=> C3H6 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[51]; + k_f = 1810000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[56]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[51]) + (h_RT[1] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[H2] + dqdci = -k_r * sc[56]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[113] -= dqdci; // dwdot[NC3H7]/d[H2] + J[118] += dqdci; // dwdot[C3H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[51]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[175] -= dqdci; // dwdot[NC3H7]/d[H] + J[180] += dqdci; // dwdot[C3H6]/d[H] + // d()/d[NC3H7] + dqdci = +k_f * sc[2]; + J[3163] += dqdci; // dwdot[H2]/d[NC3H7] + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[1]; + J[3473] += dqdci; // dwdot[H2]/d[C3H6] + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 315: NC3H7 + OH <=> C3H6 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[51]; + k_f = 24000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[56]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[51]) + (h_RT[5] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[OH] + dqdci = +k_f * sc[51]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[299] -= dqdci; // dwdot[NC3H7]/d[OH] + J[304] += dqdci; // dwdot[C3H6]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[56]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[361] -= dqdci; // dwdot[NC3H7]/d[H2O] + J[366] += dqdci; // dwdot[C3H6]/d[H2O] + // d()/d[NC3H7] + dqdci = +k_f * sc[4]; + J[3166] -= dqdci; // dwdot[OH]/d[NC3H7] + J[3167] += dqdci; // dwdot[H2O]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[5]; + J[3476] -= dqdci; // dwdot[OH]/d[C3H6] + J[3477] += dqdci; // dwdot[H2O]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 316: CH3 + NC3H7 <=> C3H6 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[51]; + k_f = 11000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[27] * sc[56]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[51]) + (h_RT[27] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[CH4] + dqdci = -k_r * sc[56]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1725] -= dqdci; // dwdot[NC3H7]/d[CH4] + J[1730] += dqdci; // dwdot[C3H6]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[51]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1787] -= dqdci; // dwdot[NC3H7]/d[CH3] + J[1792] += dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[NC3H7] + dqdci = +k_f * sc[28]; + J[3189] += dqdci; // dwdot[CH4]/d[NC3H7] + J[3190] -= dqdci; // dwdot[CH3]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[27]; + J[3499] += dqdci; // dwdot[CH4]/d[C3H6] + J[3500] -= dqdci; // dwdot[CH3]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 317: H + IC3H7 <=> C3H6 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[55]; + k_f = 3610000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[56]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[55]) + (h_RT[1] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[H2] + dqdci = -k_r * sc[56]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[117] -= dqdci; // dwdot[IC3H7]/d[H2] + J[118] += dqdci; // dwdot[C3H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[55]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[179] -= dqdci; // dwdot[IC3H7]/d[H] + J[180] += dqdci; // dwdot[C3H6]/d[H] + // d()/d[IC3H7] + dqdci = +k_f * sc[2]; + J[3411] += dqdci; // dwdot[H2]/d[IC3H7] + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[1]; + J[3473] += dqdci; // dwdot[H2]/d[C3H6] + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 318: C2H4 + IC3H7 <=> C2H5 + C3H6 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[55]; + k_f = 26500 * exp(-(3320.22356097954) * invT); + dlnkfdT = (3320.22356097954) * invT2; + // reverse + phi_r = sc[38] * sc[56]; + Kc = exp(g_RT[34] - g_RT[38] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[55]) + (h_RT[38] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[C2H4] + dqdci = +k_f * sc[55]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2163] -= dqdci; // dwdot[IC3H7]/d[C2H4] + J[2164] += dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[56]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2411] -= dqdci; // dwdot[IC3H7]/d[C2H5] + J[2412] += dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[IC3H7] + dqdci = +k_f * sc[34]; + J[3444] -= dqdci; // dwdot[C2H4]/d[IC3H7] + J[3448] += dqdci; // dwdot[C2H5]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[38]; + J[3506] -= dqdci; // dwdot[C2H4]/d[C3H6] + J[3510] += dqdci; // dwdot[C2H5]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 319: CH2CHO + H <=> CH3CHO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[41]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[48]; + Kc = refCinv * exp(g_RT[2] + g_RT[41] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[41]) + (h_RT[48]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[41] -= q; // CH2CHO + wdot[48] += q; // CH3CHO + // d()/d[H] + dqdci = +k_f * sc[41]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[165] -= dqdci; // dwdot[CH2CHO]/d[H] + J[172] += dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[CH2CHO] + dqdci = +k_f * sc[2]; + J[2544] -= dqdci; // dwdot[H]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] += dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = -k_r; + J[2978] -= dqdci; // dwdot[H]/d[CH3CHO] + J[3017] -= dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 320: C3H6 <=> C2H3 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[56]; + k_f = 6.69999999999996e+54 * exp(-11.8 * logT - (57286.1852352093) * invT); + dlnkfdT = -11.8 * invT + (57286.1852352093) * invT2; + // reverse + phi_r = sc[28] * sc[40]; + Kc = refC * exp(-g_RT[28] - g_RT[40] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[56]) + (h_RT[28] + h_RT[40]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] += q; // CH3 + wdot[40] += q; // C2H3 + wdot[56] -= q; // C3H6 + // d()/d[CH3] + dqdci = -k_r * sc[40]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1776] += dqdci; // dwdot[C2H3]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[C2H3] + dqdci = -k_r * sc[28]; + J[2508] += dqdci; // dwdot[CH3]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2536] -= dqdci; // dwdot[C3H6]/d[C2H3] + // d()/d[C3H6] + dqdci = +k_f; + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3512] += dqdci; // dwdot[C2H3]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 321: C3H6 + O <=> CH2CHO + CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[56]; + k_f = 924 * exp(1.2 * logT - (-119.916531461265) * invT); + dlnkfdT = 1.2 * invT + (-119.916531461265) * invT2; + // reverse + phi_r = sc[28] * sc[41]; + Kc = exp(g_RT[3] - g_RT[28] - g_RT[41] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[56]) + (h_RT[28] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[28] += q; // CH3 + wdot[41] += q; // CH2CHO + wdot[56] -= q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[56]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + J[242] -= dqdci; // dwdot[C3H6]/d[O] + // d()/d[CH3] + dqdci = -k_r * sc[41]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1777] += dqdci; // dwdot[CH2CHO]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[28]; + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2570] += dqdci; // dwdot[CH3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2598] -= dqdci; // dwdot[C3H6]/d[CH2CHO] + // d()/d[C3H6] + dqdci = +k_f * sc[3]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3513] += dqdci; // dwdot[CH2CHO]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 322: C3H6 + O <=> C2H5 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[56]; + k_f = 6230 * exp(0.79 * logT - (-73.9728498732938) * invT); + dlnkfdT = 0.79 * invT + (-73.9728498732938) * invT2; + // reverse + phi_r = sc[32] * sc[38]; + Kc = exp(g_RT[3] - g_RT[32] - g_RT[38] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[56]) + (h_RT[32] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[32] += q; // HCO + wdot[38] += q; // C2H5 + wdot[56] -= q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[56]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[224] += dqdci; // dwdot[C2H5]/d[O] + J[242] -= dqdci; // dwdot[C3H6]/d[O] + // d()/d[HCO] + dqdci = -k_r * sc[38]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2022] += dqdci; // dwdot[C2H5]/d[HCO] + J[2040] -= dqdci; // dwdot[C3H6]/d[HCO] + // d()/d[C2H5] + dqdci = -k_r * sc[32]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2388] += dqdci; // dwdot[HCO]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2412] -= dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[C3H6] + dqdci = +k_f * sc[3]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3504] += dqdci; // dwdot[HCO]/d[C3H6] + J[3510] += dqdci; // dwdot[C2H5]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 323: C3H6 + O <=> C2H4 + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[56]; + k_f = 0.146 * exp(2.365 * logT - (-418.726587616107) * invT); + dlnkfdT = 2.365 * invT + (-418.726587616107) * invT2; + // reverse + phi_r = sc[33] * sc[34]; + Kc = exp(g_RT[3] - g_RT[33] - g_RT[34] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[56]) + (h_RT[33] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[33] += q; // CH2O + wdot[34] += q; // C2H4 + wdot[56] -= q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[56]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[220] += dqdci; // dwdot[C2H4]/d[O] + J[242] -= dqdci; // dwdot[C3H6]/d[O] + // d()/d[CH2O] + dqdci = -k_r * sc[34]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] += dqdci; // dwdot[C2H4]/d[CH2O] + J[2102] -= dqdci; // dwdot[C3H6]/d[CH2O] + // d()/d[C2H4] + dqdci = -k_r * sc[33]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2141] += dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2164] -= dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C3H6] + dqdci = +k_f * sc[3]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3505] += dqdci; // dwdot[CH2O]/d[C3H6] + J[3506] += dqdci; // dwdot[C2H4]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 324: C3H6 + H <=> NC3H7 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[56]; + k_f = 1.25000000000001e+29 * exp(-7.36 * logT - (4522.91139225282) * invT); + dlnkfdT = -7.36 * invT + (4522.91139225282) * invT2; + // reverse + phi_r = sc[51]; + Kc = refCinv * exp(g_RT[2] - g_RT[51] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[56]) + (h_RT[51]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[51] += q; // NC3H7 + wdot[56] -= q; // C3H6 + // d()/d[H] + dqdci = +k_f * sc[56]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[175] += dqdci; // dwdot[NC3H7]/d[H] + J[180] -= dqdci; // dwdot[C3H6]/d[H] + // d()/d[NC3H7] + dqdci = -k_r; + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] -= dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = +k_f * sc[2]; + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3523] += dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 325: C3H6 + H <=> C2H4 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[56]; + k_f = 1e-16; + dlnkfdT = 0.0; + // reverse + phi_r = sc[28] * sc[34]; + Kc = exp(g_RT[2] - g_RT[28] - g_RT[34] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[56]) + (h_RT[28] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[34] += q; // C2H4 + wdot[56] -= q; // C3H6 + // d()/d[H] + dqdci = +k_f * sc[56]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + J[180] -= dqdci; // dwdot[C3H6]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[34]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[C2H4] + dqdci = -k_r * sc[28]; + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2164] -= dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C3H6] + dqdci = +k_f * sc[2]; + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3506] += dqdci; // dwdot[C2H4]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 326: C3H6 + H <=> IC3H7 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[56]; + k_f = 1.34e+22 * exp(-4.72 * logT - (3338.33936094851) * invT); + dlnkfdT = -4.72 * invT + (3338.33936094851) * invT2; + // reverse + phi_r = sc[55]; + Kc = refCinv * exp(g_RT[2] - g_RT[55] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[56]) + (h_RT[55]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[55] += q; // IC3H7 + wdot[56] -= q; // C3H6 + // d()/d[H] + dqdci = +k_f * sc[56]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[179] += dqdci; // dwdot[IC3H7]/d[H] + J[180] -= dqdci; // dwdot[C3H6]/d[H] + // d()/d[IC3H7] + dqdci = -k_r; + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] -= dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = +k_f * sc[2]; + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3527] += dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 327: NC3H7 <=> C2H4 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[51]; + k_f = 4.17999999999999e+31 * exp(-5.91 * logT - (18151.0251355762) * invT); + dlnkfdT = -5.91 * invT + (18151.0251355762) * invT2; + // reverse + phi_r = sc[28] * sc[34]; + Kc = refC * exp(-g_RT[28] - g_RT[34] + g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[51]) + (h_RT[28] + h_RT[34]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] += q; // CH3 + wdot[34] += q; // C2H4 + wdot[51] -= q; // NC3H7 + // d()/d[CH3] + dqdci = -k_r * sc[34]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + J[1787] -= dqdci; // dwdot[NC3H7]/d[CH3] + // d()/d[C2H4] + dqdci = -k_r * sc[28]; + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2159] -= dqdci; // dwdot[NC3H7]/d[C2H4] + // d()/d[NC3H7] + dqdci = +k_f; + J[3190] += dqdci; // dwdot[CH3]/d[NC3H7] + J[3196] += dqdci; // dwdot[C2H4]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + + // reaction 328: C2H3 + CH2O <=> C2H4 + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[33] * sc[40]; + k_f = 14200 * exp(0.209 * logT - (1979.75500660893) * invT); + dlnkfdT = 0.209 * invT + (1979.75500660893) * invT2; + // reverse + phi_r = sc[32] * sc[34]; + Kc = exp(-g_RT[32] + g_RT[33] - g_RT[34] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[40]) + (h_RT[32] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + // d()/d[HCO] + dqdci = -k_r * sc[34]; + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + J[2018] += dqdci; // dwdot[C2H4]/d[HCO] + J[2024] -= dqdci; // dwdot[C2H3]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[40]; + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] += dqdci; // dwdot[C2H4]/d[CH2O] + J[2086] -= dqdci; // dwdot[C2H3]/d[CH2O] + // d()/d[C2H4] + dqdci = -k_r * sc[32]; + J[2140] += dqdci; // dwdot[HCO]/d[C2H4] + J[2141] -= dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[33]; + J[2512] += dqdci; // dwdot[HCO]/d[C2H3] + J[2513] -= dqdci; // dwdot[CH2O]/d[C2H3] + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 329: C3H6 + OH <=> CH3 + CH3CHO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[56]; + k_f = 3.16e-10 * exp(4.05 * logT - (-575.679865680599) * invT); + dlnkfdT = 4.05 * invT + (-575.679865680599) * invT2; + // reverse + phi_r = sc[28] * sc[48]; + Kc = exp(g_RT[4] - g_RT[28] - g_RT[48] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[56]) + (h_RT[28] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[28] += q; // CH3 + wdot[48] += q; // CH3CHO + wdot[56] -= q; // C3H6 + // d()/d[OH] + dqdci = +k_f * sc[56]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[296] += dqdci; // dwdot[CH3CHO]/d[OH] + J[304] -= dqdci; // dwdot[C3H6]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[48]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1784] += dqdci; // dwdot[CH3CHO]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[CH3CHO] + dqdci = -k_r * sc[28]; + J[2980] -= dqdci; // dwdot[OH]/d[CH3CHO] + J[3004] += dqdci; // dwdot[CH3]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + J[3032] -= dqdci; // dwdot[C3H6]/d[CH3CHO] + // d()/d[C3H6] + dqdci = +k_f * sc[4]; + J[3476] -= dqdci; // dwdot[OH]/d[C3H6] + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3520] += dqdci; // dwdot[CH3CHO]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 330: C2H2 + HCO <=> C2H3 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[32] * sc[43]; + k_f = 4.01000000000004e+55 * exp(-14.55 * logT - (24544.896091291) * invT); + dlnkfdT = -14.55 * invT + (24544.896091291) * invT2; + // reverse + phi_r = sc[26] * sc[40]; + Kc = exp(-g_RT[26] + g_RT[32] - g_RT[40] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[43]) + (h_RT[26] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= q; // HCO + wdot[40] += q; // C2H3 + wdot[43] -= q; // C2H2 + // d()/d[CO] + dqdci = -k_r * sc[40]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + J[1652] += dqdci; // dwdot[C2H3]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[43]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2024] += dqdci; // dwdot[C2H3]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[C2H3] + dqdci = -k_r * sc[26]; + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2512] -= dqdci; // dwdot[HCO]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] -= dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = +k_f * sc[32]; + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2698] -= dqdci; // dwdot[HCO]/d[C2H2] + J[2706] += dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 331: C2H4 + C2H5 <=> C3H6 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[34] * sc[38]; + k_f = 217000000 * exp(-0.54 * logT - (11589.0798134827) * invT); + dlnkfdT = -0.54 * invT + (11589.0798134827) * invT2; + // reverse + phi_r = sc[28] * sc[56]; + Kc = exp(-g_RT[28] + g_RT[34] + g_RT[38] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[38]) + (h_RT[28] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] += q; // CH3 + wdot[34] -= q; // C2H4 + wdot[38] -= q; // C2H5 + wdot[56] += q; // C3H6 + // d()/d[CH3] + dqdci = -k_r * sc[56]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + J[1774] -= dqdci; // dwdot[C2H5]/d[CH3] + J[1792] += dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[C2H4] + dqdci = +k_f * sc[38]; + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + J[2164] += dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[34]; + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2412] += dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[C3H6] + dqdci = -k_r * sc[28]; + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3506] -= dqdci; // dwdot[C2H4]/d[C3H6] + J[3510] -= dqdci; // dwdot[C2H5]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 332: C2H3 + C2H4 <=> C2H2 + C2H5 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[34] * sc[40]; + k_f = 126 * exp(0.78 * logT - (10980.187647859) * invT); + dlnkfdT = 0.78 * invT + (10980.187647859) * invT2; + // reverse + phi_r = sc[38] * sc[43]; + Kc = exp(g_RT[34] - g_RT[38] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[40]) + (h_RT[38] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[C2H4] + dqdci = +k_f * sc[40]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + J[2151] += dqdci; // dwdot[C2H2]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[43]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2396] -= dqdci; // dwdot[C2H3]/d[C2H5] + J[2399] += dqdci; // dwdot[C2H2]/d[C2H5] + // d()/d[C2H3] + dqdci = +k_f * sc[34]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] += dqdci; // dwdot[C2H5]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[38]; + J[2700] -= dqdci; // dwdot[C2H4]/d[C2H2] + J[2704] += dqdci; // dwdot[C2H5]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 333: C2H4 + NC3H7 <=> C2H5 + C3H6 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[34] * sc[51]; + k_f = 3.00999999999998e+34 * exp(-8.18 * logT - (16255.2569904901) * invT); + dlnkfdT = -8.18 * invT + (16255.2569904901) * invT2; + // reverse + phi_r = sc[38] * sc[56]; + Kc = exp(g_RT[34] - g_RT[38] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[51]) + (h_RT[38] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[C2H4] + dqdci = +k_f * sc[51]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2159] -= dqdci; // dwdot[NC3H7]/d[C2H4] + J[2164] += dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[56]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2407] -= dqdci; // dwdot[NC3H7]/d[C2H5] + J[2412] += dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[NC3H7] + dqdci = +k_f * sc[34]; + J[3196] -= dqdci; // dwdot[C2H4]/d[NC3H7] + J[3200] += dqdci; // dwdot[C2H5]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[38]; + J[3506] -= dqdci; // dwdot[C2H4]/d[C3H6] + J[3510] += dqdci; // dwdot[C2H5]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 335: H + NH3 <=> H2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[11]; + k_f = 2.89 * exp(2.23 * logT - (5233.45332436908) * invT); + dlnkfdT = 2.23 * invT + (5233.45332436908) * invT2; + // reverse + phi_r = sc[1] * sc[12]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[11]) + (h_RT[1] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[H2] + dqdci = -k_r * sc[12]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[73] -= dqdci; // dwdot[NH3]/d[H2] + J[74] += dqdci; // dwdot[NH2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[11]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[135] -= dqdci; // dwdot[NH3]/d[H] + J[136] += dqdci; // dwdot[NH2]/d[H] + // d()/d[NH3] + dqdci = +k_f * sc[2]; + J[683] += dqdci; // dwdot[H2]/d[NH3] + J[684] -= dqdci; // dwdot[H]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[1]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[746] -= dqdci; // dwdot[H]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 336: NH3 + O <=> NH2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[11]; + k_f = 9.33e-05 * exp(3.29 * logT - (1846.80516350332) * invT); + dlnkfdT = 3.29 * invT + (1846.80516350332) * invT2; + // reverse + phi_r = sc[4] * sc[12]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[11]) + (h_RT[4] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[O] + dqdci = +k_f * sc[11]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[197] -= dqdci; // dwdot[NH3]/d[O] + J[198] += dqdci; // dwdot[NH2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[12]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[259] -= dqdci; // dwdot[NH3]/d[OH] + J[260] += dqdci; // dwdot[NH2]/d[OH] + // d()/d[NH3] + dqdci = +k_f * sc[3]; + J[685] -= dqdci; // dwdot[O]/d[NH3] + J[686] += dqdci; // dwdot[OH]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[4]; + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 337: NH3 + OH <=> H2O + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[11]; + k_f = 0.109 * exp(2.37 * logT - (-91.0822165106543) * invT); + dlnkfdT = 2.37 * invT + (-91.0822165106543) * invT2; + // reverse + phi_r = sc[5] * sc[12]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[11]) + (h_RT[5] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[OH] + dqdci = +k_f * sc[11]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[259] -= dqdci; // dwdot[NH3]/d[OH] + J[260] += dqdci; // dwdot[NH2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[12]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[321] -= dqdci; // dwdot[NH3]/d[H2O] + J[322] += dqdci; // dwdot[NH2]/d[H2O] + // d()/d[NH3] + dqdci = +k_f * sc[4]; + J[686] -= dqdci; // dwdot[OH]/d[NH3] + J[687] += dqdci; // dwdot[H2O]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[5]; + J[748] -= dqdci; // dwdot[OH]/d[NH2] + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 338: HO2 + NH3 <=> H2O2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[11]; + k_f = 1.173e-06 * exp(3.839 * logT - (8685.51965178946) * invT); + dlnkfdT = 3.839 * invT + (8685.51965178946) * invT2; + // reverse + phi_r = sc[9] * sc[12]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[11]) + (h_RT[9] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[H2O2] + dqdci = -k_r * sc[12]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[569] -= dqdci; // dwdot[NH3]/d[H2O2] + J[570] += dqdci; // dwdot[NH2]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[11]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[631] -= dqdci; // dwdot[NH3]/d[HO2] + J[632] += dqdci; // dwdot[NH2]/d[HO2] + // d()/d[NH3] + dqdci = +k_f * sc[10]; + J[691] += dqdci; // dwdot[H2O2]/d[NH3] + J[692] -= dqdci; // dwdot[HO2]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[9]; + J[753] += dqdci; // dwdot[H2O2]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 339: NH3 + NO2 <=> HONO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[13]; + k_f = 4.23562e-16 * exp(6.48 * logT - (13590.6744233875) * invT); + dlnkfdT = 6.48 * invT + (13590.6744233875) * invT2; + // reverse + phi_r = sc[12] * sc[14]; + Kc = exp(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[13]) + (h_RT[12] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[NH3] + dqdci = +k_f * sc[13]; + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[695] -= dqdci; // dwdot[NO2]/d[NH3] + J[696] += dqdci; // dwdot[HONO]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[14]; + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[758] += dqdci; // dwdot[HONO]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[11]; + J[817] -= dqdci; // dwdot[NH3]/d[NO2] + J[818] += dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[12]; + J[879] -= dqdci; // dwdot[NH3]/d[HONO] + J[880] += dqdci; // dwdot[NH2]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 340: NH3 + NO2 <=> HONO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[13]; + k_f = 2.68376e-07 * exp(4.02 * logT - (11700.0390882926) * invT); + dlnkfdT = 4.02 * invT + (11700.0390882926) * invT2; + // reverse + phi_r = sc[12] * sc[14]; + Kc = exp(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[13]) + (h_RT[12] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[NH3] + dqdci = +k_f * sc[13]; + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[695] -= dqdci; // dwdot[NO2]/d[NH3] + J[696] += dqdci; // dwdot[HONO]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[14]; + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[758] += dqdci; // dwdot[HONO]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[11]; + J[817] -= dqdci; // dwdot[NH3]/d[NO2] + J[818] += dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[12]; + J[879] -= dqdci; // dwdot[NH3]/d[HONO] + J[880] += dqdci; // dwdot[NH2]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 342: H + NH2 <=> H2 + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[12]; + k_f = 0.109 * exp(2.59 * logT - (910.822165106543) * invT); + dlnkfdT = 2.59 * invT + (910.822165106543) * invT2; + // reverse + phi_r = sc[1] * sc[15]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[12]) + (h_RT[1] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // d()/d[H2] + dqdci = -k_r * sc[15]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[77] += dqdci; // dwdot[NH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[12]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[139] += dqdci; // dwdot[NH]/d[H] + // d()/d[NH2] + dqdci = +k_f * sc[2]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[746] -= dqdci; // dwdot[H]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[1]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[932] -= dqdci; // dwdot[H]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 343: NH2 + O <=> NH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[12]; + k_f = 0.00309 * exp(2.84 * logT - (-1398.94233093712) * invT); + dlnkfdT = 2.84 * invT + (-1398.94233093712) * invT2; + // reverse + phi_r = sc[4] * sc[15]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[12]) + (h_RT[4] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // d()/d[O] + dqdci = +k_f * sc[12]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[201] += dqdci; // dwdot[NH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[15]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[263] += dqdci; // dwdot[NH]/d[OH] + // d()/d[NH2] + dqdci = +k_f * sc[3]; + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[4]; + J[933] -= dqdci; // dwdot[O]/d[NH] + J[934] += dqdci; // dwdot[OH]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 344: NH2 + OH <=> H2O + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[12]; + k_f = 3.3 * exp(1.949 * logT - (-109.198016479624) * invT); + dlnkfdT = 1.949 * invT + (-109.198016479624) * invT2; + // reverse + phi_r = sc[5] * sc[15]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[12]) + (h_RT[5] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // d()/d[OH] + dqdci = +k_f * sc[12]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[263] += dqdci; // dwdot[NH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[15]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[325] += dqdci; // dwdot[NH]/d[H2O] + // d()/d[NH2] + dqdci = +k_f * sc[4]; + J[748] -= dqdci; // dwdot[OH]/d[NH2] + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[5]; + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[935] += dqdci; // dwdot[H2O]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 345: 2 NH2 <=> NH + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[12] * sc[12]); + k_f = 5.636e-06 * exp(3.53 * logT - (278.077529523688) * invT); + dlnkfdT = 3.53 * invT + (278.077529523688) * invT2; + // reverse + phi_r = sc[11] * sc[15]; + Kc = exp(-g_RT[11] + 2.000000 * g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[12]) + (h_RT[11] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= 2 * q; // NH2 + wdot[15] += q; // NH + // d()/d[NH3] + dqdci = -k_r * sc[15]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] += -2 * dqdci; // dwdot[NH2]/d[NH3] + J[697] += dqdci; // dwdot[NH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * 2.000000 * sc[12]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] += -2 * dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[11]; + J[941] += dqdci; // dwdot[NH3]/d[NH] + J[942] += -2 * dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] += -2 * dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 346: 2 NH <=> N + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[15] * sc[15]); + k_f = 5.66e-07 * exp(3.88 * logT - (172.100099705214) * invT); + dlnkfdT = 3.88 * invT + (172.100099705214) * invT2; + // reverse + phi_r = sc[12] * sc[16]; + Kc = exp(-g_RT[12] + 2.000000 * g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[15]) + (h_RT[12] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= 2 * q; // NH + wdot[16] += q; // N + // d()/d[NH2] + dqdci = -k_r * sc[16]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] += -2 * dqdci; // dwdot[NH]/d[NH2] + J[760] += dqdci; // dwdot[N]/d[NH2] + // d()/d[NH] + dqdci = +k_f * 2.000000 * sc[15]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] += -2 * dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[12]; + J[1004] += dqdci; // dwdot[NH2]/d[N] + J[1007] += -2 * dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] += -2 * dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 347: NH2 + O <=> H + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[12]; + k_f = 27800000 * exp(-0.065 * logT - (-94.6047331712873) * invT); + dlnkfdT = -0.065 * invT + (-94.6047331712873) * invT2; + // reverse + phi_r = sc[2] * sc[17]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[12]) + (h_RT[2] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + // d()/d[H] + dqdci = -k_r * sc[17]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[12]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + // d()/d[NH2] + dqdci = +k_f * sc[3]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[2]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 348: NH2 + O <=> H2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[12]; + k_f = 2380000 * exp(0.112 * logT - (-174.616183034238) * invT); + dlnkfdT = 0.112 * invT + (-174.616183034238) * invT2; + // reverse + phi_r = sc[1] * sc[18]; + Kc = exp(-g_RT[1] + g_RT[3] + g_RT[12] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[12]) + (h_RT[1] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[3] -= q; // O + wdot[12] -= q; // NH2 + wdot[18] += q; // NO + // d()/d[H2] + dqdci = -k_r * sc[18]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[80] += dqdci; // dwdot[NO]/d[H2] + // d()/d[O] + dqdci = +k_f * sc[12]; + J[187] += dqdci; // dwdot[H2]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[NH2] + dqdci = +k_f * sc[3]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[762] += dqdci; // dwdot[NO]/d[NH2] + // d()/d[NO] + dqdci = -k_r * sc[1]; + J[1117] += dqdci; // dwdot[H2]/d[NO] + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 349: NH2 + OH <=> H + H2NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[12]; + k_f = 63812000 * exp(-(9272.92446578331) * invT); + dlnkfdT = (9272.92446578331) * invT2; + // reverse + phi_r = sc[2] * sc[19]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[12]) + (h_RT[2] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[12] -= q; // NH2 + wdot[19] += q; // H2NO + // d()/d[H] + dqdci = -k_r * sc[19]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[143] += dqdci; // dwdot[H2NO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[12]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[267] += dqdci; // dwdot[H2NO]/d[OH] + // d()/d[NH2] + dqdci = +k_f * sc[4]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[748] -= dqdci; // dwdot[OH]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[H2NO] + dqdci = -k_r * sc[2]; + J[1180] += dqdci; // dwdot[H]/d[H2NO] + J[1182] -= dqdci; // dwdot[OH]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 350: NH2 + O2 <=> HNO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[12]; + k_f = 2.9e-08 * exp(3.764 * logT - (9150.99506765883) * invT); + dlnkfdT = 3.764 * invT + (9150.99506765883) * invT2; + // reverse + phi_r = sc[4] * sc[17]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[12]) + (h_RT[4] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + // d()/d[OH] + dqdci = -k_r * sc[17]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[12]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + J[389] += dqdci; // dwdot[HNO]/d[O2] + // d()/d[NH2] + dqdci = +k_f * sc[6]; + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[750] -= dqdci; // dwdot[O2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[4]; + J[1058] += dqdci; // dwdot[OH]/d[HNO] + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 351: NH2 + O2 <=> H2NO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[12]; + k_f = 30000000 * exp(-(14995.8566409806) * invT); + dlnkfdT = (14995.8566409806) * invT2; + // reverse + phi_r = sc[3] * sc[19]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[12]) + (h_RT[3] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[12] -= q; // NH2 + wdot[19] += q; // H2NO + // d()/d[O] + dqdci = -k_r * sc[19]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[205] += dqdci; // dwdot[H2NO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[12]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + J[391] += dqdci; // dwdot[H2NO]/d[O2] + // d()/d[NH2] + dqdci = +k_f * sc[6]; + J[747] += dqdci; // dwdot[O]/d[NH2] + J[750] -= dqdci; // dwdot[O2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[H2NO] + dqdci = -k_r * sc[3]; + J[1181] += dqdci; // dwdot[O]/d[H2NO] + J[1184] -= dqdci; // dwdot[O2]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 352: HO2 + NH2 <=> NH3 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 6040000000000 * exp(-1.91 * logT - (153.984299736244) * invT); + dlnkfdT = -1.91 * invT + (153.984299736244) * invT2; + // reverse + phi_r = sc[6] * sc[11]; + Kc = exp(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[6] + h_RT[11])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + // d()/d[O2] + dqdci = -k_r * sc[11]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[383] += dqdci; // dwdot[NH3]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[631] += dqdci; // dwdot[NH3]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + // d()/d[NH3] + dqdci = -k_r * sc[6]; + J[688] += dqdci; // dwdot[O2]/d[NH3] + J[692] -= dqdci; // dwdot[HO2]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[750] += dqdci; // dwdot[O2]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + + // reaction 353: HO2 + NH2 <=> NH3 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 59.1 * exp(1.59 * logT - (-690.91648214988) * invT); + dlnkfdT = 1.59 * invT + (-690.91648214988) * invT2; + // reverse + phi_r = sc[6] * sc[11]; + Kc = exp(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[6] + h_RT[11])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + // d()/d[O2] + dqdci = -k_r * sc[11]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[383] += dqdci; // dwdot[NH3]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[631] += dqdci; // dwdot[NH3]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + // d()/d[NH3] + dqdci = -k_r * sc[6]; + J[688] += dqdci; // dwdot[O2]/d[NH3] + J[692] -= dqdci; // dwdot[HO2]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[750] += dqdci; // dwdot[O2]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + + // reaction 354: HO2 + NH2 <=> H2NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 2550000 * exp(0.166 * logT - (-472.017232524827) * invT); + dlnkfdT = 0.166 * invT + (-472.017232524827) * invT2; + // reverse + phi_r = sc[4] * sc[19]; + Kc = exp(-g_RT[4] + g_RT[10] + g_RT[12] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[4] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[12] -= q; // NH2 + wdot[19] += q; // H2NO + // d()/d[OH] + dqdci = -k_r * sc[19]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[267] += dqdci; // dwdot[H2NO]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + J[639] += dqdci; // dwdot[H2NO]/d[HO2] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[H2NO] + dqdci = -k_r * sc[4]; + J[1182] += dqdci; // dwdot[OH]/d[H2NO] + J[1188] -= dqdci; // dwdot[HO2]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 355: HO2 + NH2 <=> H2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 2190 * exp(0.791 * logT - (-718.59339876914) * invT); + dlnkfdT = 0.791 * invT + (-718.59339876914) * invT2; + // reverse + phi_r = sc[5] * sc[17]; + Kc = exp(-g_RT[5] + g_RT[10] + g_RT[12] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[5] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[10] -= q; // HO2 + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + // d()/d[H2O] + dqdci = -k_r * sc[17]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[320] -= dqdci; // dwdot[HO2]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[327] += dqdci; // dwdot[HNO]/d[H2O] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + J[637] += dqdci; // dwdot[HNO]/d[HO2] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[5]; + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1064] -= dqdci; // dwdot[HO2]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 356: NH2 + NO <=> NNH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[18]; + k_f = 43000 * exp(0.294 * logT - (-435.785632586887) * invT); + dlnkfdT = 0.294 * invT + (-435.785632586887) * invT2; + // reverse + phi_r = sc[4] * sc[20]; + Kc = exp(-g_RT[4] + g_RT[12] + g_RT[18] - g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[18]) + (h_RT[4] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[12] -= q; // NH2 + wdot[18] -= q; // NO + wdot[20] += q; // NNH + // d()/d[OH] + dqdci = -k_r * sc[20]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + J[268] += dqdci; // dwdot[NNH]/d[OH] + // d()/d[NH2] + dqdci = +k_f * sc[18]; + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + J[764] += dqdci; // dwdot[NNH]/d[NH2] + // d()/d[NO] + dqdci = +k_f * sc[12]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1136] += dqdci; // dwdot[NNH]/d[NO] + // d()/d[NNH] + dqdci = -k_r * sc[4]; + J[1244] += dqdci; // dwdot[OH]/d[NNH] + J[1252] -= dqdci; // dwdot[NH2]/d[NNH] + J[1258] -= dqdci; // dwdot[NO]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + + // reaction 357: NH2 + NO <=> H2O + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[18]; + k_f = 26000000000000 * exp(-2.369 * logT - (437.798499250106) * invT); + dlnkfdT = -2.369 * invT + (437.798499250106) * invT2; + // reverse + phi_r = sc[5] * sc[7]; + Kc = exp(-g_RT[5] - g_RT[7] + g_RT[12] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[18]) + (h_RT[5] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[7] += q; // N2 + wdot[12] -= q; // NH2 + wdot[18] -= q; // NO + // d()/d[H2O] + dqdci = -k_r * sc[7]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[317] += dqdci; // dwdot[N2]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[328] -= dqdci; // dwdot[NO]/d[H2O] + // d()/d[N2] + dqdci = -k_r * sc[5]; + J[439] += dqdci; // dwdot[H2O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[446] -= dqdci; // dwdot[NH2]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[NH2] + dqdci = +k_f * sc[18]; + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + // d()/d[NO] + dqdci = +k_f * sc[12]; + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 358: NH2 + NO2 <=> H2NO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[13]; + k_f = 818000 * exp(0.032 * logT - (-759.857165365127) * invT); + dlnkfdT = 0.032 * invT + (-759.857165365127) * invT2; + // reverse + phi_r = sc[18] * sc[19]; + Kc = exp(g_RT[12] + g_RT[13] - g_RT[18] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[13]) + (h_RT[18] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] -= q; // NH2 + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[19] += q; // H2NO + // d()/d[NH2] + dqdci = +k_f * sc[13]; + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[762] += dqdci; // dwdot[NO]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[12]; + J[818] -= dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[825] += dqdci; // dwdot[H2NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[19]; + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1135] += dqdci; // dwdot[H2NO]/d[NO] + // d()/d[H2NO] + dqdci = -k_r * sc[18]; + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1191] -= dqdci; // dwdot[NO2]/d[H2NO] + J[1196] += dqdci; // dwdot[NO]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 359: NH2 + NO2 <=> H2O + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[13]; + k_f = 2600000000000 * exp(-2.19 * logT - (228.963582941147) * invT); + dlnkfdT = -2.19 * invT + (228.963582941147) * invT2; + // reverse + phi_r = sc[5] * sc[21]; + Kc = exp(-g_RT[5] + g_RT[12] + g_RT[13] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[13]) + (h_RT[5] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[12] -= q; // NH2 + wdot[13] -= q; // NO2 + wdot[21] += q; // N2O + // d()/d[H2O] + dqdci = -k_r * sc[21]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[323] -= dqdci; // dwdot[NO2]/d[H2O] + J[331] += dqdci; // dwdot[N2O]/d[H2O] + // d()/d[NH2] + dqdci = +k_f * sc[13]; + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[765] += dqdci; // dwdot[N2O]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[12]; + J[811] += dqdci; // dwdot[H2O]/d[NO2] + J[818] -= dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[827] += dqdci; // dwdot[N2O]/d[NO2] + // d()/d[N2O] + dqdci = -k_r * sc[5]; + J[1307] += dqdci; // dwdot[H2O]/d[N2O] + J[1314] -= dqdci; // dwdot[NH2]/d[N2O] + J[1315] -= dqdci; // dwdot[NO2]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 360: NH + NH2 <=> H + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[15]; + k_f = 1500000000 * exp(-0.5 * logT); + dlnkfdT = -0.5 * invT; + // reverse + phi_r = sc[2] * sc[22]; + Kc = exp(-g_RT[2] + g_RT[12] + g_RT[15] - g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[15]) + (h_RT[2] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[12] -= q; // NH2 + wdot[15] -= q; // NH + wdot[22] += q; // N2H2 + // d()/d[H] + dqdci = -k_r * sc[22]; + J[126] += dqdci; // dwdot[H]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[146] += dqdci; // dwdot[N2H2]/d[H] + // d()/d[NH2] + dqdci = +k_f * sc[15]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[12]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[952] += dqdci; // dwdot[N2H2]/d[NH] + // d()/d[N2H2] + dqdci = -k_r * sc[2]; + J[1366] += dqdci; // dwdot[H]/d[N2H2] + J[1376] -= dqdci; // dwdot[NH2]/d[N2H2] + J[1379] -= dqdci; // dwdot[NH]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + + // reaction 361: N + NH2 => 2 H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[16]; + k_f = 45500000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[7] += q; // N2 + wdot[12] -= q; // NH2 + wdot[16] -= q; // N + // d()/d[NH2] + dqdci = +k_f * sc[16]; + J[746] += 2 * dqdci; // dwdot[H]/d[NH2] + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[760] -= dqdci; // dwdot[N]/d[NH2] + // d()/d[N] + dqdci = +k_f * sc[12]; + J[994] += 2 * dqdci; // dwdot[H]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1004] -= dqdci; // dwdot[NH2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + + // reaction 362: N + NH2 <=> H2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[16]; + k_f = 24500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[7]; + Kc = exp(-g_RT[1] - g_RT[7] + g_RT[12] + g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[16]) + (h_RT[1] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[7] += q; // N2 + wdot[12] -= q; // NH2 + wdot[16] -= q; // N + // d()/d[H2] + dqdci = -k_r * sc[7]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[69] += dqdci; // dwdot[N2]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[78] -= dqdci; // dwdot[N]/d[H2] + // d()/d[N2] + dqdci = -k_r * sc[1]; + J[435] += dqdci; // dwdot[H2]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[446] -= dqdci; // dwdot[NH2]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + // d()/d[NH2] + dqdci = +k_f * sc[16]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[760] -= dqdci; // dwdot[N]/d[NH2] + // d()/d[N] + dqdci = +k_f * sc[12]; + J[993] += dqdci; // dwdot[H2]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1004] -= dqdci; // dwdot[NH2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + + // reaction 363: 2 NH2 <=> H2 + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[12] * sc[12]); + k_f = 174 * exp(1.02 * logT - (5929.40197317701) * invT); + dlnkfdT = 1.02 * invT + (5929.40197317701) * invT2; + // reverse + phi_r = sc[1] * sc[22]; + Kc = exp(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[12]) + (h_RT[1] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[12] -= 2 * q; // NH2 + wdot[22] += q; // N2H2 + // d()/d[H2] + dqdci = -k_r * sc[22]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[74] += -2 * dqdci; // dwdot[NH2]/d[H2] + J[84] += dqdci; // dwdot[N2H2]/d[H2] + // d()/d[NH2] + dqdci = +k_f * 2.000000 * sc[12]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[756] += -2 * dqdci; // dwdot[NH2]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[N2H2] + dqdci = -k_r * sc[1]; + J[1365] += dqdci; // dwdot[H2]/d[N2H2] + J[1376] += -2 * dqdci; // dwdot[NH2]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3794] += -2 * dqdT; // dwdot[NH2]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + + // reaction 364: NH2 + NH3 <=> H2 + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[12]; + k_f = 15000000 * exp(-(29639.461615898) * invT); + dlnkfdT = (29639.461615898) * invT2; + // reverse + phi_r = sc[1] * sc[23]; + Kc = exp(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[12]) + (h_RT[1] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[11] -= q; // NH3 + wdot[12] -= q; // NH2 + wdot[23] += q; // N2H3 + // d()/d[H2] + dqdci = -k_r * sc[23]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[73] -= dqdci; // dwdot[NH3]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[85] += dqdci; // dwdot[N2H3]/d[H2] + // d()/d[NH3] + dqdci = +k_f * sc[12]; + J[683] += dqdci; // dwdot[H2]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[705] += dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[11]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[767] += dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[N2H3] + dqdci = -k_r * sc[1]; + J[1427] += dqdci; // dwdot[H2]/d[N2H3] + J[1437] -= dqdci; // dwdot[NH3]/d[N2H3] + J[1438] -= dqdci; // dwdot[NH2]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + + // reaction 366: H + NH <=> H2 + N + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[15]; + k_f = 165000 * exp(0.71 * logT - (468.494715864194) * invT); + dlnkfdT = 0.71 * invT + (468.494715864194) * invT2; + // reverse + phi_r = sc[1] * sc[16]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[15]) + (h_RT[1] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[H2] + dqdci = -k_r * sc[16]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[77] -= dqdci; // dwdot[NH]/d[H2] + J[78] += dqdci; // dwdot[N]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[15]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[140] += dqdci; // dwdot[N]/d[H] + // d()/d[NH] + dqdci = +k_f * sc[2]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[932] -= dqdci; // dwdot[H]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[1]; + J[993] += dqdci; // dwdot[H2]/d[N] + J[994] -= dqdci; // dwdot[H]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 367: NH + O <=> N + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[15]; + k_f = 20700 * exp(0.622 * logT - (-180.15156635809) * invT); + dlnkfdT = 0.622 * invT + (-180.15156635809) * invT2; + // reverse + phi_r = sc[4] * sc[16]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[15]) + (h_RT[4] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[O] + dqdci = +k_f * sc[15]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[201] -= dqdci; // dwdot[NH]/d[O] + J[202] += dqdci; // dwdot[N]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[16]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[264] += dqdci; // dwdot[N]/d[OH] + // d()/d[NH] + dqdci = +k_f * sc[3]; + J[933] -= dqdci; // dwdot[O]/d[NH] + J[934] += dqdci; // dwdot[OH]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[4]; + J[995] -= dqdci; // dwdot[O]/d[N] + J[996] += dqdci; // dwdot[OH]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 368: NH + OH <=> H2O + N + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[15]; + k_f = 26.1 * exp(1.66 * logT - (-475.53974918546) * invT); + dlnkfdT = 1.66 * invT + (-475.53974918546) * invT2; + // reverse + phi_r = sc[5] * sc[16]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[15]) + (h_RT[5] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[OH] + dqdci = +k_f * sc[15]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[264] += dqdci; // dwdot[N]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[16]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[325] -= dqdci; // dwdot[NH]/d[H2O] + J[326] += dqdci; // dwdot[N]/d[H2O] + // d()/d[NH] + dqdci = +k_f * sc[4]; + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[935] += dqdci; // dwdot[H2O]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[5]; + J[996] -= dqdci; // dwdot[OH]/d[N] + J[997] += dqdci; // dwdot[H2O]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 369: NH + NH2 <=> N + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[15]; + k_f = 0.00957 * exp(2.46 * logT - (53.844183241105) * invT); + dlnkfdT = 2.46 * invT + (53.844183241105) * invT2; + // reverse + phi_r = sc[11] * sc[16]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[15]) + (h_RT[11] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[NH3] + dqdci = -k_r * sc[16]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[697] -= dqdci; // dwdot[NH]/d[NH3] + J[698] += dqdci; // dwdot[N]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[15]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[760] += dqdci; // dwdot[N]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[12]; + J[941] += dqdci; // dwdot[NH3]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[11]; + J[1003] += dqdci; // dwdot[NH3]/d[N] + J[1004] -= dqdci; // dwdot[NH2]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 370: NH + O <=> H + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[15]; + k_f = 141000000 * exp(-0.216 * logT - (23.3358677300286) * invT); + dlnkfdT = -0.216 * invT + (23.3358677300286) * invT2; + // reverse + phi_r = sc[2] * sc[18]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[15] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[15]) + (h_RT[2] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[15] -= q; // NH + wdot[18] += q; // NO + // d()/d[H] + dqdci = -k_r * sc[18]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[15]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[201] -= dqdci; // dwdot[NH]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[NH] + dqdci = +k_f * sc[3]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[933] -= dqdci; // dwdot[O]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[2]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 371: NH + OH <=> H + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[15]; + k_f = 151000000 * exp(-0.314 * logT - (-154.990733067854) * invT); + dlnkfdT = -0.314 * invT + (-154.990733067854) * invT2; + // reverse + phi_r = sc[2] * sc[17]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[15] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[15]) + (h_RT[2] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[15] -= q; // NH + wdot[17] += q; // HNO + // d()/d[H] + dqdci = -k_r * sc[17]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[15]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + // d()/d[NH] + dqdci = +k_f * sc[4]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[947] += dqdci; // dwdot[HNO]/d[NH] + // d()/d[HNO] + dqdci = -k_r * sc[2]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1069] -= dqdci; // dwdot[NH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 372: NH + OH <=> H2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[15]; + k_f = 34300000 * exp(-0.303 * logT - (-169.080799710386) * invT); + dlnkfdT = -0.303 * invT + (-169.080799710386) * invT2; + // reverse + phi_r = sc[1] * sc[18]; + Kc = exp(-g_RT[1] + g_RT[4] + g_RT[15] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[15]) + (h_RT[1] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[4] -= q; // OH + wdot[15] -= q; // NH + wdot[18] += q; // NO + // d()/d[H2] + dqdci = -k_r * sc[18]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[77] -= dqdci; // dwdot[NH]/d[H2] + J[80] += dqdci; // dwdot[NO]/d[H2] + // d()/d[OH] + dqdci = +k_f * sc[15]; + J[249] += dqdci; // dwdot[H2]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[NH] + dqdci = +k_f * sc[4]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[1]; + J[1117] += dqdci; // dwdot[H2]/d[NO] + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 373: NH + O2 <=> HNO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[15]; + k_f = 3320 * exp(1.034 * logT - (5746.7343234899) * invT); + dlnkfdT = 1.034 * invT + (5746.7343234899) * invT2; + // reverse + phi_r = sc[3] * sc[17]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[15] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[15]) + (h_RT[3] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[15] -= q; // NH + wdot[17] += q; // HNO + // d()/d[O] + dqdci = -k_r * sc[17]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[201] -= dqdci; // dwdot[NH]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[15]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[387] -= dqdci; // dwdot[NH]/d[O2] + J[389] += dqdci; // dwdot[HNO]/d[O2] + // d()/d[NH] + dqdci = +k_f * sc[6]; + J[933] += dqdci; // dwdot[O]/d[NH] + J[936] -= dqdci; // dwdot[O2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[947] += dqdci; // dwdot[HNO]/d[NH] + // d()/d[HNO] + dqdci = -k_r * sc[3]; + J[1057] += dqdci; // dwdot[O]/d[HNO] + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1069] -= dqdci; // dwdot[NH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 374: NH + O2 <=> NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[15]; + k_f = 450 * exp(0.79 * logT - (601.34391563664) * invT); + dlnkfdT = 0.79 * invT + (601.34391563664) * invT2; + // reverse + phi_r = sc[4] * sc[18]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[15] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[15]) + (h_RT[4] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[15] -= q; // NH + wdot[18] += q; // NO + // d()/d[OH] + dqdci = -k_r * sc[18]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[15]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[387] -= dqdci; // dwdot[NH]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[NH] + dqdci = +k_f * sc[6]; + J[934] += dqdci; // dwdot[OH]/d[NH] + J[936] -= dqdci; // dwdot[O2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[4]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 375: 2 NH => H2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[15] * sc[15]); + k_f = 6260000 * exp(-0.036 * logT - (-80.9675615279794) * invT); + dlnkfdT = -0.036 * invT + (-80.9675615279794) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[1] += q; // H2 + wdot[7] += q; // N2 + wdot[15] -= 2 * q; // NH + // d()/d[NH] + dqdci = +k_f * 2.000000 * sc[15]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] += -2 * dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] += -2 * dqdT; // dwdot[NH]/dT + + // reaction 376: 2 NH => 2 H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[15] * sc[15]); + k_f = 56340000 * exp(-0.036 * logT - (-80.9675615279794) * invT); + dlnkfdT = -0.036 * invT + (-80.9675615279794) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[7] += q; // N2 + wdot[15] -= 2 * q; // NH + // d()/d[NH] + dqdci = +k_f * 2.000000 * sc[15]; + J[932] += 2 * dqdci; // dwdot[H]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] += -2 * dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] += -2 * dqdT; // dwdot[NH]/dT + + // reaction 377: N + NH <=> H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[16]; + k_f = 642000 * exp(0.51 * logT - (9.61143831687015) * invT); + dlnkfdT = 0.51 * invT + (9.61143831687015) * invT2; + // reverse + phi_r = sc[2] * sc[7]; + Kc = exp(-g_RT[2] - g_RT[7] + g_RT[15] + g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[16]) + (h_RT[2] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[7] += q; // N2 + wdot[15] -= q; // NH + wdot[16] -= q; // N + // d()/d[H] + dqdci = -k_r * sc[7]; + J[126] += dqdci; // dwdot[H]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[140] -= dqdci; // dwdot[N]/d[H] + // d()/d[N2] + dqdci = -k_r * sc[2]; + J[436] += dqdci; // dwdot[H]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[449] -= dqdci; // dwdot[NH]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + // d()/d[NH] + dqdci = +k_f * sc[16]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] -= dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = +k_f * sc[15]; + J[994] += dqdci; // dwdot[H]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] -= dqdT; // dwdot[N]/dT + + // reaction 378: NH + NO <=> H + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[18]; + k_f = 2250000000 * exp(-0.78 * logT - (10.0643333160944) * invT); + dlnkfdT = -0.78 * invT + (10.0643333160944) * invT2; + // reverse + phi_r = sc[2] * sc[21]; + Kc = exp(-g_RT[2] + g_RT[15] + g_RT[18] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[18]) + (h_RT[2] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[15] -= q; // NH + wdot[18] -= q; // NO + wdot[21] += q; // N2O + // d()/d[H] + dqdci = -k_r * sc[21]; + J[126] += dqdci; // dwdot[H]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[142] -= dqdci; // dwdot[NO]/d[H] + J[145] += dqdci; // dwdot[N2O]/d[H] + // d()/d[NH] + dqdci = +k_f * sc[18]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] -= dqdci; // dwdot[NO]/d[NH] + J[951] += dqdci; // dwdot[N2O]/d[NH] + // d()/d[NO] + dqdci = +k_f * sc[15]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1137] += dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = -k_r * sc[2]; + J[1304] += dqdci; // dwdot[H]/d[N2O] + J[1317] -= dqdci; // dwdot[NH]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 379: NH + NO <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[18]; + k_f = 680000000 * exp(-0.78 * logT - (10.0643333160944) * invT); + dlnkfdT = -0.78 * invT + (10.0643333160944) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(-g_RT[4] - g_RT[7] + g_RT[15] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[18]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[15] -= q; // NH + wdot[18] -= q; // NO + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[449] -= dqdci; // dwdot[NH]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[NH] + dqdci = +k_f * sc[18]; + J[934] += dqdci; // dwdot[OH]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] -= dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = +k_f * sc[15]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 380: NH + NO2 <=> HNO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[15]; + k_f = 5718400; + dlnkfdT = 0.0; + // reverse + phi_r = sc[17] * sc[18]; + Kc = exp(g_RT[13] + g_RT[15] - g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[15]) + (h_RT[17] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[15] -= q; // NH + wdot[17] += q; // HNO + wdot[18] += q; // NO + // d()/d[NO2] + dqdci = +k_f * sc[15]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[821] -= dqdci; // dwdot[NH]/d[NO2] + J[823] += dqdci; // dwdot[HNO]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NH] + dqdci = +k_f * sc[13]; + J[943] -= dqdci; // dwdot[NO2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[947] += dqdci; // dwdot[HNO]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[HNO] + dqdci = -k_r * sc[18]; + J[1067] -= dqdci; // dwdot[NO2]/d[HNO] + J[1069] -= dqdci; // dwdot[NH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[17]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 381: NH + NO2 <=> N2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[15]; + k_f = 3973800; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[21]; + Kc = exp(-g_RT[4] + g_RT[13] + g_RT[15] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[15]) + (h_RT[4] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[13] -= q; // NO2 + wdot[15] -= q; // NH + wdot[21] += q; // N2O + // d()/d[OH] + dqdci = -k_r * sc[21]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] -= dqdci; // dwdot[NO2]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[269] += dqdci; // dwdot[N2O]/d[OH] + // d()/d[NO2] + dqdci = +k_f * sc[15]; + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[821] -= dqdci; // dwdot[NH]/d[NO2] + J[827] += dqdci; // dwdot[N2O]/d[NO2] + // d()/d[NH] + dqdci = +k_f * sc[13]; + J[934] += dqdci; // dwdot[OH]/d[NH] + J[943] -= dqdci; // dwdot[NO2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[951] += dqdci; // dwdot[N2O]/d[NH] + // d()/d[N2O] + dqdci = -k_r * sc[4]; + J[1306] += dqdci; // dwdot[OH]/d[N2O] + J[1315] -= dqdci; // dwdot[NO2]/d[N2O] + J[1317] -= dqdci; // dwdot[NH]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 383: N + OH <=> H + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[16]; + k_f = 185000000 * exp(-0.3094 * logT - (2.00645065072987) * invT); + dlnkfdT = -0.3094 * invT + (2.00645065072987) * invT2; + // reverse + phi_r = sc[2] * sc[18]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[16] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[16]) + (h_RT[2] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[16] -= q; // N + wdot[18] += q; // NO + // d()/d[H] + dqdci = -k_r * sc[18]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[140] -= dqdci; // dwdot[N]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[16]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[264] -= dqdci; // dwdot[N]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[N] + dqdci = +k_f * sc[4]; + J[994] += dqdci; // dwdot[H]/d[N] + J[996] -= dqdci; // dwdot[OH]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] += dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = -k_r * sc[2]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 384: N + O2 <=> NO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[16]; + k_f = 5840 * exp(1.01 * logT - (3119.94332798926) * invT); + dlnkfdT = 1.01 * invT + (3119.94332798926) * invT2; + // reverse + phi_r = sc[3] * sc[18]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[16] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[16]) + (h_RT[3] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[16] -= q; // N + wdot[18] += q; // NO + // d()/d[O] + dqdci = -k_r * sc[18]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[16]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[388] -= dqdci; // dwdot[N]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[N] + dqdci = +k_f * sc[6]; + J[995] += dqdci; // dwdot[O]/d[N] + J[998] -= dqdci; // dwdot[O2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] += dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = -k_r * sc[3]; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 385: N + NO <=> N2 + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[16] * sc[18]; + k_f = 70300000 * exp(-0.0505 * logT - (122.471865690221) * invT); + dlnkfdT = -0.0505 * invT + (122.471865690221) * invT2; + // reverse + phi_r = sc[3] * sc[7]; + Kc = exp(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[16] + h_RT[18]) + (h_RT[3] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[7] += q; // N2 + wdot[16] -= q; // N + wdot[18] -= q; // NO + // d()/d[O] + dqdci = -k_r * sc[7]; + J[189] += dqdci; // dwdot[O]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] -= dqdci; // dwdot[NO]/d[O] + // d()/d[N2] + dqdci = -k_r * sc[3]; + J[437] += dqdci; // dwdot[O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[N] + dqdci = +k_f * sc[18]; + J[995] += dqdci; // dwdot[O]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] -= dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = +k_f * sc[16]; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 386: N + NO <=> N2 + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[16] * sc[18]; + k_f = -65500000000 * exp(-1.0436 * logT - (750.301080881495) * invT); + dlnkfdT = -1.0436 * invT + (750.301080881495) * invT2; + // reverse + phi_r = sc[3] * sc[7]; + Kc = exp(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[16] + h_RT[18]) + (h_RT[3] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[7] += q; // N2 + wdot[16] -= q; // N + wdot[18] -= q; // NO + // d()/d[O] + dqdci = -k_r * sc[7]; + J[189] += dqdci; // dwdot[O]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] -= dqdci; // dwdot[NO]/d[O] + // d()/d[N2] + dqdci = -k_r * sc[3]; + J[437] += dqdci; // dwdot[O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[N] + dqdci = +k_f * sc[18]; + J[995] += dqdci; // dwdot[O]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] -= dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = +k_f * sc[16]; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 388: H + N2H4 <=> H2 + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[24]; + k_f = 0.276 * exp(2.56 * logT - (613.924332281758) * invT); + dlnkfdT = 2.56 * invT + (613.924332281758) * invT2; + // reverse + phi_r = sc[1] * sc[23]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[24]) + (h_RT[1] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[H2] + dqdci = -k_r * sc[23]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[85] += dqdci; // dwdot[N2H3]/d[H2] + J[86] -= dqdci; // dwdot[N2H4]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[24]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[147] += dqdci; // dwdot[N2H3]/d[H] + J[148] -= dqdci; // dwdot[N2H4]/d[H] + // d()/d[N2H3] + dqdci = -k_r * sc[1]; + J[1427] += dqdci; // dwdot[H2]/d[N2H3] + J[1428] -= dqdci; // dwdot[H]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[2]; + J[1489] += dqdci; // dwdot[H2]/d[N2H4] + J[1490] -= dqdci; // dwdot[H]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 389: N2H4 + O <=> N2H3 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[24]; + k_f = 450000 * exp(-(-639.085165571994) * invT); + dlnkfdT = (-639.085165571994) * invT2; + // reverse + phi_r = sc[4] * sc[23]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[24]) + (h_RT[4] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[O] + dqdci = +k_f * sc[24]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[209] += dqdci; // dwdot[N2H3]/d[O] + J[210] -= dqdci; // dwdot[N2H4]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[23]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[271] += dqdci; // dwdot[N2H3]/d[OH] + J[272] -= dqdci; // dwdot[N2H4]/d[OH] + // d()/d[N2H3] + dqdci = -k_r * sc[4]; + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1430] += dqdci; // dwdot[OH]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[3]; + J[1491] -= dqdci; // dwdot[O]/d[N2H4] + J[1492] += dqdci; // dwdot[OH]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 390: N2H4 + OH <=> H2O + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[24]; + k_f = 151 * exp(1.6491 * logT - (-756.817736703666) * invT); + dlnkfdT = 1.6491 * invT + (-756.817736703666) * invT2; + // reverse + phi_r = sc[5] * sc[23]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[24]) + (h_RT[5] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[OH] + dqdci = +k_f * sc[24]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[271] += dqdci; // dwdot[N2H3]/d[OH] + J[272] -= dqdci; // dwdot[N2H4]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[23]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[333] += dqdci; // dwdot[N2H3]/d[H2O] + J[334] -= dqdci; // dwdot[N2H4]/d[H2O] + // d()/d[N2H3] + dqdci = -k_r * sc[5]; + J[1430] -= dqdci; // dwdot[OH]/d[N2H3] + J[1431] += dqdci; // dwdot[H2O]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[4]; + J[1492] -= dqdci; // dwdot[OH]/d[N2H4] + J[1493] += dqdci; // dwdot[H2O]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 391: N2H4 + O2 <=> HO2 + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[24]; + k_f = 5050000 * exp(-(16153.2549723315) * invT); + dlnkfdT = (16153.2549723315) * invT2; + // reverse + phi_r = sc[10] * sc[23]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[24]) + (h_RT[10] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[O2] + dqdci = +k_f * sc[24]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[395] += dqdci; // dwdot[N2H3]/d[O2] + J[396] -= dqdci; // dwdot[N2H4]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[23]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[643] += dqdci; // dwdot[N2H3]/d[HO2] + J[644] -= dqdci; // dwdot[N2H4]/d[HO2] + // d()/d[N2H3] + dqdci = -k_r * sc[10]; + J[1432] -= dqdci; // dwdot[O2]/d[N2H3] + J[1436] += dqdci; // dwdot[HO2]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[6]; + J[1494] -= dqdci; // dwdot[O2]/d[N2H4] + J[1498] += dqdci; // dwdot[HO2]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 392: N2H4 + NH2 <=> N2H3 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[24]; + k_f = 3.8e-05 * exp(3.44 * logT - (-288.846366171909) * invT); + dlnkfdT = 3.44 * invT + (-288.846366171909) * invT2; + // reverse + phi_r = sc[11] * sc[23]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[24]) + (h_RT[11] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NH3] + dqdci = -k_r * sc[23]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[705] += dqdci; // dwdot[N2H3]/d[NH3] + J[706] -= dqdci; // dwdot[N2H4]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[24]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[767] += dqdci; // dwdot[N2H3]/d[NH2] + J[768] -= dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[N2H3] + dqdci = -k_r * sc[11]; + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1438] -= dqdci; // dwdot[NH2]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[12]; + J[1499] += dqdci; // dwdot[NH3]/d[N2H4] + J[1500] -= dqdci; // dwdot[NH2]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 393: N2H4 + NH <=> N2H3 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[24]; + k_f = 6.09e-05 * exp(3.61 * logT - (2922.60188032728) * invT); + dlnkfdT = 3.61 * invT + (2922.60188032728) * invT2; + // reverse + phi_r = sc[12] * sc[23]; + Kc = exp(-g_RT[12] + g_RT[15] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[24]) + (h_RT[12] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NH2] + dqdci = -k_r * sc[23]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[767] += dqdci; // dwdot[N2H3]/d[NH2] + J[768] -= dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[24]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[953] += dqdci; // dwdot[N2H3]/d[NH] + J[954] -= dqdci; // dwdot[N2H4]/d[NH] + // d()/d[N2H3] + dqdci = -k_r * sc[12]; + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1441] -= dqdci; // dwdot[NH]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[15]; + J[1500] += dqdci; // dwdot[NH2]/d[N2H4] + J[1503] -= dqdci; // dwdot[NH]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 394: N + N2H4 <=> N2H3 + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[16] * sc[24]; + k_f = 10000 * exp(1 * logT - (1006.43333160944) * invT); + dlnkfdT = 1 * invT + (1006.43333160944) * invT2; + // reverse + phi_r = sc[15] * sc[23]; + Kc = exp(-g_RT[15] + g_RT[16] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[16] + h_RT[24]) + (h_RT[15] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[15] += q; // NH + wdot[16] -= q; // N + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NH] + dqdci = -k_r * sc[23]; + J[945] += dqdci; // dwdot[NH]/d[NH] + J[946] -= dqdci; // dwdot[N]/d[NH] + J[953] += dqdci; // dwdot[N2H3]/d[NH] + J[954] -= dqdci; // dwdot[N2H4]/d[NH] + // d()/d[N] + dqdci = +k_f * sc[24]; + J[1007] += dqdci; // dwdot[NH]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1015] += dqdci; // dwdot[N2H3]/d[N] + J[1016] -= dqdci; // dwdot[N2H4]/d[N] + // d()/d[N2H3] + dqdci = -k_r * sc[15]; + J[1441] += dqdci; // dwdot[NH]/d[N2H3] + J[1442] -= dqdci; // dwdot[N]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[16]; + J[1503] += dqdci; // dwdot[NH]/d[N2H4] + J[1504] -= dqdci; // dwdot[N]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 395: N2H4 + NO <=> HNO + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[24]; + k_f = 6e-05 * exp(3.16 * logT - (15521.7180567466) * invT); + dlnkfdT = 3.16 * invT + (15521.7180567466) * invT2; + // reverse + phi_r = sc[17] * sc[23]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[24]) + (h_RT[17] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[HNO] + dqdci = -k_r * sc[23]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1077] += dqdci; // dwdot[N2H3]/d[HNO] + J[1078] -= dqdci; // dwdot[N2H4]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[24]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1139] += dqdci; // dwdot[N2H3]/d[NO] + J[1140] -= dqdci; // dwdot[N2H4]/d[NO] + // d()/d[N2H3] + dqdci = -k_r * sc[17]; + J[1443] += dqdci; // dwdot[HNO]/d[N2H3] + J[1444] -= dqdci; // dwdot[NO]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[18]; + J[1505] += dqdci; // dwdot[HNO]/d[N2H4] + J[1506] -= dqdci; // dwdot[NO]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 396: N2H4 + NO2 <=> HONO + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[24]; + k_f = 8.2e-05 * exp(3.13 * logT - (4458.49965902982) * invT); + dlnkfdT = 3.13 * invT + (4458.49965902982) * invT2; + // reverse + phi_r = sc[14] * sc[23]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[24]) + (h_RT[14] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NO2] + dqdci = +k_f * sc[24]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[829] += dqdci; // dwdot[N2H3]/d[NO2] + J[830] -= dqdci; // dwdot[N2H4]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[23]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[891] += dqdci; // dwdot[N2H3]/d[HONO] + J[892] -= dqdci; // dwdot[N2H4]/d[HONO] + // d()/d[N2H3] + dqdci = -k_r * sc[14]; + J[1439] -= dqdci; // dwdot[NO2]/d[N2H3] + J[1440] += dqdci; // dwdot[HONO]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[13]; + J[1501] -= dqdci; // dwdot[NO2]/d[N2H4] + J[1502] += dqdci; // dwdot[HONO]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 397: N2H4 + O <=> H2O + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[24]; + k_f = 290000 * exp(-(-639.085165571994) * invT); + dlnkfdT = (-639.085165571994) * invT2; + // reverse + phi_r = sc[5] * sc[22]; + Kc = exp(g_RT[3] - g_RT[5] - g_RT[22] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[24]) + (h_RT[5] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[5] += q; // H2O + wdot[22] += q; // N2H2 + wdot[24] -= q; // N2H4 + // d()/d[O] + dqdci = +k_f * sc[24]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[191] += dqdci; // dwdot[H2O]/d[O] + J[208] += dqdci; // dwdot[N2H2]/d[O] + J[210] -= dqdci; // dwdot[N2H4]/d[O] + // d()/d[H2O] + dqdci = -k_r * sc[22]; + J[313] -= dqdci; // dwdot[O]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[332] += dqdci; // dwdot[N2H2]/d[H2O] + J[334] -= dqdci; // dwdot[N2H4]/d[H2O] + // d()/d[N2H2] + dqdci = -k_r * sc[5]; + J[1367] -= dqdci; // dwdot[O]/d[N2H2] + J[1369] += dqdci; // dwdot[H2O]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1388] -= dqdci; // dwdot[N2H4]/d[N2H2] + // d()/d[N2H4] + dqdci = +k_f * sc[3]; + J[1491] -= dqdci; // dwdot[O]/d[N2H4] + J[1493] += dqdci; // dwdot[H2O]/d[N2H4] + J[1510] += dqdci; // dwdot[N2H2]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 398: H + N2H4 <=> NH2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[24]; + k_f = 2400 * exp(-(1559.97166399463) * invT); + dlnkfdT = (1559.97166399463) * invT2; + // reverse + phi_r = sc[11] * sc[12]; + Kc = exp(g_RT[2] - g_RT[11] - g_RT[12] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[24]) + (h_RT[11] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[11] += q; // NH3 + wdot[12] += q; // NH2 + wdot[24] -= q; // N2H4 + // d()/d[H] + dqdci = +k_f * sc[24]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[135] += dqdci; // dwdot[NH3]/d[H] + J[136] += dqdci; // dwdot[NH2]/d[H] + J[148] -= dqdci; // dwdot[N2H4]/d[H] + // d()/d[NH3] + dqdci = -k_r * sc[12]; + J[684] -= dqdci; // dwdot[H]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[706] -= dqdci; // dwdot[N2H4]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[11]; + J[746] -= dqdci; // dwdot[H]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[768] -= dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[N2H4] + dqdci = +k_f * sc[2]; + J[1490] -= dqdci; // dwdot[H]/d[N2H4] + J[1499] += dqdci; // dwdot[NH3]/d[N2H4] + J[1500] += dqdci; // dwdot[NH2]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 401: H + N2H3 <=> H2 + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[23]; + k_f = 0.007476 * exp(2.796 * logT - (2355.05399596609) * invT); + dlnkfdT = 2.796 * invT + (2355.05399596609) * invT2; + // reverse + phi_r = sc[1] * sc[22]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[23]) + (h_RT[1] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[H2] + dqdci = -k_r * sc[22]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[84] += dqdci; // dwdot[N2H2]/d[H2] + J[85] -= dqdci; // dwdot[N2H3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[23]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[146] += dqdci; // dwdot[N2H2]/d[H] + J[147] -= dqdci; // dwdot[N2H3]/d[H] + // d()/d[N2H2] + dqdci = -k_r * sc[1]; + J[1365] += dqdci; // dwdot[H2]/d[N2H2] + J[1366] -= dqdci; // dwdot[H]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[2]; + J[1427] += dqdci; // dwdot[H2]/d[N2H3] + J[1428] -= dqdci; // dwdot[H]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 402: N2H3 + O <=> N2H2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[23]; + k_f = 170 * exp(1.5 * logT - (-325.077966109849) * invT); + dlnkfdT = 1.5 * invT + (-325.077966109849) * invT2; + // reverse + phi_r = sc[4] * sc[22]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[23]) + (h_RT[4] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[O] + dqdci = +k_f * sc[23]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[208] += dqdci; // dwdot[N2H2]/d[O] + J[209] -= dqdci; // dwdot[N2H3]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[22]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[270] += dqdci; // dwdot[N2H2]/d[OH] + J[271] -= dqdci; // dwdot[N2H3]/d[OH] + // d()/d[N2H2] + dqdci = -k_r * sc[4]; + J[1367] -= dqdci; // dwdot[O]/d[N2H2] + J[1368] += dqdci; // dwdot[OH]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[3]; + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1430] += dqdci; // dwdot[OH]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 403: N2H3 + OH <=> H2O + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[23]; + k_f = 1.2 * exp(2 * logT - (-599.834265639226) * invT); + dlnkfdT = 2 * invT + (-599.834265639226) * invT2; + // reverse + phi_r = sc[5] * sc[22]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[23]) + (h_RT[5] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[OH] + dqdci = +k_f * sc[23]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[270] += dqdci; // dwdot[N2H2]/d[OH] + J[271] -= dqdci; // dwdot[N2H3]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[22]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[332] += dqdci; // dwdot[N2H2]/d[H2O] + J[333] -= dqdci; // dwdot[N2H3]/d[H2O] + // d()/d[N2H2] + dqdci = -k_r * sc[5]; + J[1368] -= dqdci; // dwdot[OH]/d[N2H2] + J[1369] += dqdci; // dwdot[H2O]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[4]; + J[1430] -= dqdci; // dwdot[OH]/d[N2H3] + J[1431] += dqdci; // dwdot[H2O]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 404: HO2 + N2H3 <=> H2O2 + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[23]; + k_f = 0.028 * exp(2.69 * logT - (-805.146665287552) * invT); + dlnkfdT = 2.69 * invT + (-805.146665287552) * invT2; + // reverse + phi_r = sc[9] * sc[22]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[23]) + (h_RT[9] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[H2O2] + dqdci = -k_r * sc[22]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[580] += dqdci; // dwdot[N2H2]/d[H2O2] + J[581] -= dqdci; // dwdot[N2H3]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[23]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[642] += dqdci; // dwdot[N2H2]/d[HO2] + J[643] -= dqdci; // dwdot[N2H3]/d[HO2] + // d()/d[N2H2] + dqdci = -k_r * sc[9]; + J[1373] += dqdci; // dwdot[H2O2]/d[N2H2] + J[1374] -= dqdci; // dwdot[HO2]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[10]; + J[1435] += dqdci; // dwdot[H2O2]/d[N2H3] + J[1436] -= dqdci; // dwdot[HO2]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 405: N2H3 + NH <=> N2H2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[23]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[12] * sc[22]; + Kc = exp(-g_RT[12] + g_RT[15] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[23]) + (h_RT[12] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[NH2] + dqdci = -k_r * sc[22]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[23]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[952] += dqdci; // dwdot[N2H2]/d[NH] + J[953] -= dqdci; // dwdot[N2H3]/d[NH] + // d()/d[N2H2] + dqdci = -k_r * sc[12]; + J[1376] += dqdci; // dwdot[NH2]/d[N2H2] + J[1379] -= dqdci; // dwdot[NH]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[15]; + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1441] -= dqdci; // dwdot[NH]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 406: N2H3 + NH2 <=> N2H2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[23]; + k_f = 6.08e-07 * exp(3.574 * logT - (598.827832307616) * invT); + dlnkfdT = 3.574 * invT + (598.827832307616) * invT2; + // reverse + phi_r = sc[11] * sc[22]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[23]) + (h_RT[11] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[NH3] + dqdci = -k_r * sc[22]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[704] += dqdci; // dwdot[N2H2]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[23]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[N2H2] + dqdci = -k_r * sc[11]; + J[1375] += dqdci; // dwdot[NH3]/d[N2H2] + J[1376] -= dqdci; // dwdot[NH2]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[12]; + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1438] -= dqdci; // dwdot[NH2]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 407: H + N2H3 <=> NH + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[23]; + k_f = 100000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[11] * sc[15]; + Kc = exp(g_RT[2] - g_RT[11] - g_RT[15] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[23]) + (h_RT[11] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[11] += q; // NH3 + wdot[15] += q; // NH + wdot[23] -= q; // N2H3 + // d()/d[H] + dqdci = +k_f * sc[23]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[135] += dqdci; // dwdot[NH3]/d[H] + J[139] += dqdci; // dwdot[NH]/d[H] + J[147] -= dqdci; // dwdot[N2H3]/d[H] + // d()/d[NH3] + dqdci = -k_r * sc[15]; + J[684] -= dqdci; // dwdot[H]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[697] += dqdci; // dwdot[NH]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH] + dqdci = -k_r * sc[11]; + J[932] -= dqdci; // dwdot[H]/d[NH] + J[941] += dqdci; // dwdot[NH3]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[953] -= dqdci; // dwdot[N2H3]/d[NH] + // d()/d[N2H3] + dqdci = +k_f * sc[2]; + J[1428] -= dqdci; // dwdot[H]/d[N2H3] + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1441] += dqdci; // dwdot[NH]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 408: N2H3 + O <=> HNO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[23]; + k_f = 30000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[12] * sc[17]; + Kc = exp(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[23]) + (h_RT[12] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[12] += q; // NH2 + wdot[17] += q; // HNO + wdot[23] -= q; // N2H3 + // d()/d[O] + dqdci = +k_f * sc[23]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] += dqdci; // dwdot[NH2]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + J[209] -= dqdci; // dwdot[N2H3]/d[O] + // d()/d[NH2] + dqdci = -k_r * sc[17]; + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[12]; + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1066] += dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1077] -= dqdci; // dwdot[N2H3]/d[HNO] + // d()/d[N2H3] + dqdci = +k_f * sc[3]; + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1443] += dqdci; // dwdot[HNO]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 409: N2H3 + O => H + NH2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[23]; + k_f = 30000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[12] += q; // NH2 + wdot[18] += q; // NO + wdot[23] -= q; // N2H3 + // d()/d[O] + dqdci = +k_f * sc[23]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] += dqdci; // dwdot[NH2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + J[209] -= dqdci; // dwdot[N2H3]/d[O] + // d()/d[N2H3] + dqdci = +k_f * sc[3]; + J[1428] += dqdci; // dwdot[H]/d[N2H3] + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1444] += dqdci; // dwdot[NO]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 410: N2H3 + OH <=> HNO + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[23]; + k_f = 1000000 * exp(-(7548.2499870708) * invT); + dlnkfdT = (7548.2499870708) * invT2; + // reverse + phi_r = sc[11] * sc[17]; + Kc = exp(g_RT[4] - g_RT[11] - g_RT[17] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[23]) + (h_RT[11] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[11] += q; // NH3 + wdot[17] += q; // HNO + wdot[23] -= q; // N2H3 + // d()/d[OH] + dqdci = +k_f * sc[23]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[259] += dqdci; // dwdot[NH3]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[271] -= dqdci; // dwdot[N2H3]/d[OH] + // d()/d[NH3] + dqdci = -k_r * sc[17]; + J[686] -= dqdci; // dwdot[OH]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[699] += dqdci; // dwdot[HNO]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[HNO] + dqdci = -k_r * sc[11]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1065] += dqdci; // dwdot[NH3]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1077] -= dqdci; // dwdot[N2H3]/d[HNO] + // d()/d[N2H3] + dqdci = +k_f * sc[4]; + J[1430] -= dqdci; // dwdot[OH]/d[N2H3] + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1443] += dqdci; // dwdot[HNO]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 412: H + N2H2 <=> H2 + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[22]; + k_f = 434 * exp(1.76 * logT - (1378.81366430493) * invT); + dlnkfdT = 1.76 * invT + (1378.81366430493) * invT2; + // reverse + phi_r = sc[1] * sc[20]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[22]) + (h_RT[1] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[H2] + dqdci = -k_r * sc[20]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[82] += dqdci; // dwdot[NNH]/d[H2] + J[84] -= dqdci; // dwdot[N2H2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[22]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[144] += dqdci; // dwdot[NNH]/d[H] + J[146] -= dqdci; // dwdot[N2H2]/d[H] + // d()/d[NNH] + dqdci = -k_r * sc[1]; + J[1241] += dqdci; // dwdot[H2]/d[NNH] + J[1242] -= dqdci; // dwdot[H]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[2]; + J[1365] += dqdci; // dwdot[H2]/d[N2H2] + J[1366] -= dqdci; // dwdot[H]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 413: N2H2 + O <=> NNH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[22]; + k_f = 111 * exp(1.62 * logT - (404.996824106291) * invT); + dlnkfdT = 1.62 * invT + (404.996824106291) * invT2; + // reverse + phi_r = sc[4] * sc[20]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[22]) + (h_RT[4] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[O] + dqdci = +k_f * sc[22]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[206] += dqdci; // dwdot[NNH]/d[O] + J[208] -= dqdci; // dwdot[N2H2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[20]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[268] += dqdci; // dwdot[NNH]/d[OH] + J[270] -= dqdci; // dwdot[N2H2]/d[OH] + // d()/d[NNH] + dqdci = -k_r * sc[4]; + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1244] += dqdci; // dwdot[OH]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[3]; + J[1367] -= dqdci; // dwdot[O]/d[N2H2] + J[1368] += dqdci; // dwdot[OH]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 414: N2H2 + OH <=> H2O + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[22]; + k_f = 0.00674 * exp(2.8 * logT - (-255.130849562993) * invT); + dlnkfdT = 2.8 * invT + (-255.130849562993) * invT2; + // reverse + phi_r = sc[5] * sc[20]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[22]) + (h_RT[5] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[OH] + dqdci = +k_f * sc[22]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[268] += dqdci; // dwdot[NNH]/d[OH] + J[270] -= dqdci; // dwdot[N2H2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[20]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[330] += dqdci; // dwdot[NNH]/d[H2O] + J[332] -= dqdci; // dwdot[N2H2]/d[H2O] + // d()/d[NNH] + dqdci = -k_r * sc[5]; + J[1244] -= dqdci; // dwdot[OH]/d[NNH] + J[1245] += dqdci; // dwdot[H2O]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[4]; + J[1368] -= dqdci; // dwdot[OH]/d[N2H2] + J[1369] += dqdci; // dwdot[H2O]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 415: N2H2 + NH <=> NH2 + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[22]; + k_f = 2.4 * exp(2 * logT - (-599.834265639226) * invT); + dlnkfdT = 2 * invT + (-599.834265639226) * invT2; + // reverse + phi_r = sc[12] * sc[20]; + Kc = exp(-g_RT[12] + g_RT[15] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[22]) + (h_RT[12] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[NH2] + dqdci = -k_r * sc[20]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[764] += dqdci; // dwdot[NNH]/d[NH2] + J[766] -= dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[22]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[950] += dqdci; // dwdot[NNH]/d[NH] + J[952] -= dqdci; // dwdot[N2H2]/d[NH] + // d()/d[NNH] + dqdci = -k_r * sc[12]; + J[1252] += dqdci; // dwdot[NH2]/d[NNH] + J[1255] -= dqdci; // dwdot[NH]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[15]; + J[1376] += dqdci; // dwdot[NH2]/d[N2H2] + J[1379] -= dqdci; // dwdot[NH]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 416: N2H2 + NH2 <=> NH3 + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[22]; + k_f = 0.271 * exp(2.226 * logT - (-518.313165778861) * invT); + dlnkfdT = 2.226 * invT + (-518.313165778861) * invT2; + // reverse + phi_r = sc[11] * sc[20]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[22]) + (h_RT[11] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[NH3] + dqdci = -k_r * sc[20]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[702] += dqdci; // dwdot[NNH]/d[NH3] + J[704] -= dqdci; // dwdot[N2H2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[22]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[764] += dqdci; // dwdot[NNH]/d[NH2] + J[766] -= dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NNH] + dqdci = -k_r * sc[11]; + J[1251] += dqdci; // dwdot[NH3]/d[NNH] + J[1252] -= dqdci; // dwdot[NH2]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[12]; + J[1375] += dqdci; // dwdot[NH3]/d[N2H2] + J[1376] -= dqdci; // dwdot[NH2]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 417: N2H2 + NO <=> N2O + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[22]; + k_f = 4000000 * exp(-(5999.34908972387) * invT); + dlnkfdT = (5999.34908972387) * invT2; + // reverse + phi_r = sc[12] * sc[21]; + Kc = exp(-g_RT[12] + g_RT[18] - g_RT[21] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[22]) + (h_RT[12] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[18] -= q; // NO + wdot[21] += q; // N2O + wdot[22] -= q; // N2H2 + // d()/d[NH2] + dqdci = -k_r * sc[21]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + J[765] += dqdci; // dwdot[N2O]/d[NH2] + J[766] -= dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NO] + dqdci = +k_f * sc[22]; + J[1128] += dqdci; // dwdot[NH2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1137] += dqdci; // dwdot[N2O]/d[NO] + J[1138] -= dqdci; // dwdot[N2H2]/d[NO] + // d()/d[N2O] + dqdci = -k_r * sc[12]; + J[1314] += dqdci; // dwdot[NH2]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + J[1324] -= dqdci; // dwdot[N2H2]/d[N2O] + // d()/d[N2H2] + dqdci = +k_f * sc[18]; + J[1376] += dqdci; // dwdot[NH2]/d[N2H2] + J[1382] -= dqdci; // dwdot[NO]/d[N2H2] + J[1385] += dqdci; // dwdot[N2O]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 418: NNH <=> H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[20]; + k_f = 300000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[2] * sc[7]; + Kc = refC * exp(-g_RT[2] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[20]) + (h_RT[2] + h_RT[7]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[H] + dqdci = -k_r * sc[7]; + J[126] += dqdci; // dwdot[H]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[144] -= dqdci; // dwdot[NNH]/d[H] + // d()/d[N2] + dqdci = -k_r * sc[2]; + J[436] += dqdci; // dwdot[H]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f; + J[1242] += dqdci; // dwdot[H]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 419: NNH + O <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[20]; + k_f = 12000000 * exp(0.145 * logT - (-109.198016479624) * invT); + dlnkfdT = 0.145 * invT + (-109.198016479624) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[20]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[O] + dqdci = +k_f * sc[20]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[206] -= dqdci; // dwdot[NNH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[268] -= dqdci; // dwdot[NNH]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[437] -= dqdci; // dwdot[O]/d[N2] + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f * sc[3]; + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1244] += dqdci; // dwdot[OH]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 420: NNH + O2 <=> HO2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[20]; + k_f = 560000000 * exp(-0.385 * logT - (-6.54181665546136) * invT); + dlnkfdT = -0.385 * invT + (-6.54181665546136) * invT2; + // reverse + phi_r = sc[7] * sc[10]; + Kc = exp(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[20]) + (h_RT[7] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[7] += q; // N2 + wdot[10] += q; // HO2 + wdot[20] -= q; // NNH + // d()/d[O2] + dqdci = +k_f * sc[20]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[379] += dqdci; // dwdot[N2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[392] -= dqdci; // dwdot[NNH]/d[O2] + // d()/d[N2] + dqdci = -k_r * sc[10]; + J[440] -= dqdci; // dwdot[O2]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[444] += dqdci; // dwdot[HO2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[HO2] + dqdci = -k_r * sc[7]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[627] += dqdci; // dwdot[N2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[640] -= dqdci; // dwdot[NNH]/d[HO2] + // d()/d[NNH] + dqdci = +k_f * sc[6]; + J[1246] -= dqdci; // dwdot[O2]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1250] += dqdci; // dwdot[HO2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 421: HO2 + NNH <=> H2O2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[20]; + k_f = 0.014 * exp(2.69 * logT - (-804.915185621281) * invT); + dlnkfdT = 2.69 * invT + (-804.915185621281) * invT2; + // reverse + phi_r = sc[7] * sc[9]; + Kc = exp(-g_RT[7] - g_RT[9] + g_RT[10] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[20]) + (h_RT[7] + h_RT[9])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[9]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[443] += dqdci; // dwdot[H2O2]/d[N2] + J[444] -= dqdci; // dwdot[HO2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[H2O2] + dqdci = -k_r * sc[7]; + J[565] += dqdci; // dwdot[N2]/d[H2O2] + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[578] -= dqdci; // dwdot[NNH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[20]; + J[627] += dqdci; // dwdot[N2]/d[HO2] + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[640] -= dqdci; // dwdot[NNH]/d[HO2] + // d()/d[NNH] + dqdci = +k_f * sc[10]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1249] += dqdci; // dwdot[H2O2]/d[NNH] + J[1250] -= dqdci; // dwdot[HO2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 422: NH + NNH <=> N2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[7] * sc[12]; + Kc = exp(-g_RT[7] - g_RT[12] + g_RT[15] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[20]) + (h_RT[7] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[12]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[446] += dqdci; // dwdot[NH2]/d[N2] + J[449] -= dqdci; // dwdot[NH]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NH2] + dqdci = -k_r * sc[7]; + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[764] -= dqdci; // dwdot[NNH]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[20]; + J[937] += dqdci; // dwdot[N2]/d[NH] + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[950] -= dqdci; // dwdot[NNH]/d[NH] + // d()/d[NNH] + dqdci = +k_f * sc[15]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1252] += dqdci; // dwdot[NH2]/d[NNH] + J[1255] -= dqdci; // dwdot[NH]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 423: H + NNH <=> H2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[20]; + k_f = 100000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[7]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[20]) + (h_RT[1] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[H2] + dqdci = -k_r * sc[7]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[69] += dqdci; // dwdot[N2]/d[H2] + J[82] -= dqdci; // dwdot[NNH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[20]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[144] -= dqdci; // dwdot[NNH]/d[H] + // d()/d[N2] + dqdci = -k_r * sc[1]; + J[435] += dqdci; // dwdot[H2]/d[N2] + J[436] -= dqdci; // dwdot[H]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f * sc[2]; + J[1241] += dqdci; // dwdot[H2]/d[NNH] + J[1242] -= dqdci; // dwdot[H]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 424: NNH + OH <=> H2O + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[7]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[20]) + (h_RT[5] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[OH] + dqdci = +k_f * sc[20]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[268] -= dqdci; // dwdot[NNH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[7]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[317] += dqdci; // dwdot[N2]/d[H2O] + J[330] -= dqdci; // dwdot[NNH]/d[H2O] + // d()/d[N2] + dqdci = -k_r * sc[5]; + J[438] -= dqdci; // dwdot[OH]/d[N2] + J[439] += dqdci; // dwdot[H2O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f * sc[4]; + J[1244] -= dqdci; // dwdot[OH]/d[NNH] + J[1245] += dqdci; // dwdot[H2O]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 425: NNH + NO <=> HNO + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[7] * sc[17]; + Kc = exp(-g_RT[7] - g_RT[17] + g_RT[18] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[20]) + (h_RT[7] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[17]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[451] += dqdci; // dwdot[HNO]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[HNO] + dqdci = -k_r * sc[7]; + J[1061] += dqdci; // dwdot[N2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1074] -= dqdci; // dwdot[NNH]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[20]; + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1136] -= dqdci; // dwdot[NNH]/d[NO] + // d()/d[NNH] + dqdci = +k_f * sc[18]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1257] += dqdci; // dwdot[HNO]/d[NNH] + J[1258] -= dqdci; // dwdot[NO]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 426: NH2 + NNH <=> N2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[7] * sc[11]; + Kc = exp(-g_RT[7] - g_RT[11] + g_RT[12] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[20]) + (h_RT[7] + h_RT[11])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[11]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[445] += dqdci; // dwdot[NH3]/d[N2] + J[446] -= dqdci; // dwdot[NH2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NH3] + dqdci = -k_r * sc[7]; + J[689] += dqdci; // dwdot[N2]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[702] -= dqdci; // dwdot[NNH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[20]; + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[764] -= dqdci; // dwdot[NNH]/d[NH2] + // d()/d[NNH] + dqdci = +k_f * sc[12]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1251] += dqdci; // dwdot[NH3]/d[NNH] + J[1252] -= dqdci; // dwdot[NH2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 427: NNH + O <=> NH + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[20]; + k_f = 780000 * exp(0.381 * logT - (-205.81561631413) * invT); + dlnkfdT = 0.381 * invT + (-205.81561631413) * invT2; + // reverse + phi_r = sc[15] * sc[18]; + Kc = exp(g_RT[3] - g_RT[15] - g_RT[18] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[20]) + (h_RT[15] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[15] += q; // NH + wdot[18] += q; // NO + wdot[20] -= q; // NNH + // d()/d[O] + dqdci = +k_f * sc[20]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[201] += dqdci; // dwdot[NH]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + J[206] -= dqdci; // dwdot[NNH]/d[O] + // d()/d[NH] + dqdci = -k_r * sc[18]; + J[933] -= dqdci; // dwdot[O]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + J[950] -= dqdci; // dwdot[NNH]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[15]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1131] += dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1136] -= dqdci; // dwdot[NNH]/d[NO] + // d()/d[NNH] + dqdci = +k_f * sc[3]; + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1255] += dqdci; // dwdot[NH]/d[NNH] + J[1258] += dqdci; // dwdot[NO]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 428: NNH + O <=> H + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[20]; + k_f = 190000000 * exp(-0.274 * logT - (-11.0707666477038) * invT); + dlnkfdT = -0.274 * invT + (-11.0707666477038) * invT2; + // reverse + phi_r = sc[2] * sc[21]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[20] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[20]) + (h_RT[2] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[20] -= q; // NNH + wdot[21] += q; // N2O + // d()/d[H] + dqdci = -k_r * sc[21]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[144] -= dqdci; // dwdot[NNH]/d[H] + J[145] += dqdci; // dwdot[N2O]/d[H] + // d()/d[O] + dqdci = +k_f * sc[20]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[206] -= dqdci; // dwdot[NNH]/d[O] + J[207] += dqdci; // dwdot[N2O]/d[O] + // d()/d[NNH] + dqdci = +k_f * sc[3]; + J[1242] += dqdci; // dwdot[H]/d[NNH] + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + J[1261] += dqdci; // dwdot[N2O]/d[NNH] + // d()/d[N2O] + dqdci = -k_r * sc[2]; + J[1304] += dqdci; // dwdot[H]/d[N2O] + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1322] -= dqdci; // dwdot[NNH]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 430: HO2 + NO <=> NO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[18]; + k_f = 2100000 * exp(-(-250.098682904946) * invT); + dlnkfdT = (-250.098682904946) * invT2; + // reverse + phi_r = sc[4] * sc[13]; + Kc = exp(-g_RT[4] + g_RT[10] - g_RT[13] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[18]) + (h_RT[4] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + // d()/d[OH] + dqdci = -k_r * sc[13]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[261] += dqdci; // dwdot[NO2]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[18]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[633] += dqdci; // dwdot[NO2]/d[HO2] + J[638] -= dqdci; // dwdot[NO]/d[HO2] + // d()/d[NO2] + dqdci = -k_r * sc[4]; + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[816] -= dqdci; // dwdot[HO2]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[10]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1126] -= dqdci; // dwdot[HO2]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 432: H + NO2 <=> NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[13]; + k_f = 230000 * exp(0.84 * logT - (-532.403232421393) * invT); + dlnkfdT = 0.84 * invT + (-532.403232421393) * invT2; + // reverse + phi_r = sc[4] * sc[18]; + Kc = exp(g_RT[2] - g_RT[4] + g_RT[13] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[13]) + (h_RT[4] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + // d()/d[H] + dqdci = +k_f * sc[13]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[137] -= dqdci; // dwdot[NO2]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[18]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] -= dqdci; // dwdot[NO2]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[NO2] + dqdci = +k_f * sc[2]; + J[808] -= dqdci; // dwdot[H]/d[NO2] + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[4]; + J[1118] -= dqdci; // dwdot[H]/d[NO] + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 433: NO2 + O <=> NO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[13]; + k_f = 5180000000 * exp(-1.035 * logT - (27.1693722901289) * invT); + dlnkfdT = -1.035 * invT + (27.1693722901289) * invT2; + // reverse + phi_r = sc[6] * sc[18]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[13]) + (h_RT[6] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + // d()/d[O] + dqdci = +k_f * sc[13]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[199] -= dqdci; // dwdot[NO2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[18]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[385] -= dqdci; // dwdot[NO2]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[NO2] + dqdci = +k_f * sc[3]; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[6]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1122] += dqdci; // dwdot[O2]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 434: NO2 + O <=> NO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[13]; + k_f = 84800000000 * exp(-0.861 * logT - (6121.17784451519) * invT); + dlnkfdT = -0.861 * invT + (6121.17784451519) * invT2; + // reverse + phi_r = sc[6] * sc[18]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[13]) + (h_RT[6] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + // d()/d[O] + dqdci = +k_f * sc[13]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[199] -= dqdci; // dwdot[NO2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[18]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[385] -= dqdci; // dwdot[NO2]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[NO2] + dqdci = +k_f * sc[3]; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[6]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1122] += dqdci; // dwdot[O2]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 435: 2 NO2 <=> 2 NO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[13] * sc[13]); + k_f = 4500000 * exp(-(13888.2767595445) * invT); + dlnkfdT = (13888.2767595445) * invT2; + // reverse + phi_r = sc[6] * (sc[18] * sc[18]); + Kc = refC * exp(-g_RT[6] + 2.000000 * g_RT[13] - 2.000000 * g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[13]) + (h_RT[6] + 2.000000 * h_RT[18]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[13] -= 2 * q; // NO2 + wdot[18] += 2 * q; // NO + // d()/d[O2] + dqdci = -k_r * sc[18] * sc[18]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[385] += -2 * dqdci; // dwdot[NO2]/d[O2] + J[390] += 2 * dqdci; // dwdot[NO]/d[O2] + // d()/d[NO2] + dqdci = +k_f * 2.000000 * sc[13]; + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[819] += -2 * dqdci; // dwdot[NO2]/d[NO2] + J[824] += 2 * dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[6] * 2.000000 * sc[18]; + J[1122] += dqdci; // dwdot[O2]/d[NO] + J[1129] += -2 * dqdci; // dwdot[NO2]/d[NO] + J[1134] += 2 * dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3795] += -2 * dqdT; // dwdot[NO2]/dT + J[3800] += 2 * dqdT; // dwdot[NO]/dT + + // reaction 436: H2 + NO2 <=> H + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[13]; + k_f = 1.155e-06 * exp(3.886 * logT - (13073.5689776066) * invT); + dlnkfdT = 3.886 * invT + (13073.5689776066) * invT2; + // reverse + phi_r = sc[2] * sc[14]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[13]) + (h_RT[2] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[H2] + dqdci = +k_f * sc[13]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[75] -= dqdci; // dwdot[NO2]/d[H2] + J[76] += dqdci; // dwdot[HONO]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[14]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[137] -= dqdci; // dwdot[NO2]/d[H] + J[138] += dqdci; // dwdot[HONO]/d[H] + // d()/d[NO2] + dqdci = +k_f * sc[1]; + J[807] -= dqdci; // dwdot[H2]/d[NO2] + J[808] += dqdci; // dwdot[H]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[2]; + J[869] -= dqdci; // dwdot[H2]/d[HONO] + J[870] += dqdci; // dwdot[H]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 437: HO2 + NO2 <=> HONO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[13]; + k_f = 1.9e-06 * exp(3.32 * logT - (1531.79153070957) * invT); + dlnkfdT = 3.32 * invT + (1531.79153070957) * invT2; + // reverse + phi_r = sc[6] * sc[14]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[13]) + (h_RT[6] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[O2] + dqdci = -k_r * sc[14]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[385] -= dqdci; // dwdot[NO2]/d[O2] + J[386] += dqdci; // dwdot[HONO]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[13]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[633] -= dqdci; // dwdot[NO2]/d[HO2] + J[634] += dqdci; // dwdot[HONO]/d[HO2] + // d()/d[NO2] + dqdci = +k_f * sc[10]; + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[816] -= dqdci; // dwdot[HO2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[6]; + J[874] += dqdci; // dwdot[O2]/d[HONO] + J[878] -= dqdci; // dwdot[HO2]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 439: H + N2O <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[21]; + k_f = 67000 * exp(-(2712.33782868744) * invT); + dlnkfdT = (2712.33782868744) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[21]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // d()/d[H] + dqdci = +k_f * sc[21]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[145] -= dqdci; // dwdot[N2O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[2]; + J[1304] -= dqdci; // dwdot[H]/d[N2O] + J[1306] += dqdci; // dwdot[OH]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 440: H + N2O <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[21]; + k_f = 440000000 * exp(-(9510.7949837092) * invT); + dlnkfdT = (9510.7949837092) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[21]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // d()/d[H] + dqdci = +k_f * sc[21]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[145] -= dqdci; // dwdot[N2O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[2]; + J[1304] -= dqdci; // dwdot[H]/d[N2O] + J[1306] += dqdci; // dwdot[OH]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 441: N2O + O <=> 2 NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[21]; + k_f = 17480000000 * exp(-0.557 * logT - (14115.2274758224) * invT); + dlnkfdT = -0.557 * invT + (14115.2274758224) * invT2; + // reverse + phi_r = (sc[18] * sc[18]); + Kc = exp(g_RT[3] - 2.000000 * g_RT[18] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[21]) + (2.000000 * h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[18] += 2 * q; // NO + wdot[21] -= q; // N2O + // d()/d[O] + dqdci = +k_f * sc[21]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[204] += 2 * dqdci; // dwdot[NO]/d[O] + J[207] -= dqdci; // dwdot[N2O]/d[O] + // d()/d[NO] + dqdci = -k_r * 2.000000 * sc[18]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1134] += 2 * dqdci; // dwdot[NO]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = +k_f * sc[3]; + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1320] += 2 * dqdci; // dwdot[NO]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3800] += 2 * dqdT; // dwdot[NO]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 442: N2O + O <=> N2 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[21]; + k_f = 3690000 * exp(-(8019.26078626401) * invT); + dlnkfdT = (8019.26078626401) * invT2; + // reverse + phi_r = sc[6] * sc[7]; + Kc = exp(g_RT[3] - g_RT[6] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[21]) + (h_RT[6] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // d()/d[O] + dqdci = +k_f * sc[21]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[207] -= dqdci; // dwdot[N2O]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[7]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[379] += dqdci; // dwdot[N2]/d[O2] + J[393] -= dqdci; // dwdot[N2O]/d[O2] + // d()/d[N2] + dqdci = -k_r * sc[6]; + J[437] -= dqdci; // dwdot[O]/d[N2] + J[440] += dqdci; // dwdot[O2]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[3]; + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1308] += dqdci; // dwdot[O2]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 443: N2O + OH <=> HO2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[21]; + k_f = 1.3e-08 * exp(4.72 * logT - (18397.6013018206) * invT); + dlnkfdT = 4.72 * invT + (18397.6013018206) * invT2; + // reverse + phi_r = sc[7] * sc[10]; + Kc = exp(g_RT[4] - g_RT[7] - g_RT[10] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[21]) + (h_RT[7] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[7] += q; // N2 + wdot[10] += q; // HO2 + wdot[21] -= q; // N2O + // d()/d[OH] + dqdci = +k_f * sc[21]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[10]; + J[438] -= dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[444] += dqdci; // dwdot[HO2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[HO2] + dqdci = -k_r * sc[7]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[627] += dqdci; // dwdot[N2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[641] -= dqdci; // dwdot[N2O]/d[HO2] + // d()/d[N2O] + dqdci = +k_f * sc[4]; + J[1306] -= dqdci; // dwdot[OH]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1312] += dqdci; // dwdot[HO2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 444: N2O + OH <=> HNO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[21]; + k_f = 1.2e-10 * exp(4.33 * logT - (12620.6739783824) * invT); + dlnkfdT = 4.33 * invT + (12620.6739783824) * invT2; + // reverse + phi_r = sc[17] * sc[18]; + Kc = exp(g_RT[4] - g_RT[17] - g_RT[18] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[21]) + (h_RT[17] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[17] += q; // HNO + wdot[18] += q; // NO + wdot[21] -= q; // N2O + // d()/d[OH] + dqdci = +k_f * sc[21]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[HNO] + dqdci = -k_r * sc[18]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1075] -= dqdci; // dwdot[N2O]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[17]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = +k_f * sc[4]; + J[1306] -= dqdci; // dwdot[OH]/d[N2O] + J[1319] += dqdci; // dwdot[HNO]/d[N2O] + J[1320] += dqdci; // dwdot[NO]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 445: N2O + NO <=> N2 + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[21]; + k_f = 0.53 * exp(2.23 * logT - (23289.3705101082) * invT); + dlnkfdT = 2.23 * invT + (23289.3705101082) * invT2; + // reverse + phi_r = sc[7] * sc[13]; + Kc = exp(-g_RT[7] - g_RT[13] + g_RT[18] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[21]) + (h_RT[7] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + wdot[21] -= q; // N2O + // d()/d[N2] + dqdci = -k_r * sc[13]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[447] += dqdci; // dwdot[NO2]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[NO2] + dqdci = -k_r * sc[7]; + J[813] += dqdci; // dwdot[N2]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + J[827] -= dqdci; // dwdot[N2O]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[21]; + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = +k_f * sc[18]; + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1315] += dqdci; // dwdot[NO2]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 446: HNO <=> H + NO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[17]; + k_f = 1.82590000000001e+20 * exp(-3.008 * logT - (24094.01395873) * invT); + dlnkfdT = -3.008 * invT + (24094.01395873) * invT2; + // reverse + phi_r = sc[2] * sc[18]; + Kc = refC * exp(-g_RT[2] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17]) + (h_RT[2] + h_RT[18]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[H] + dqdci = -k_r * sc[18]; + J[126] += dqdci; // dwdot[H]/d[H] + J[141] -= dqdci; // dwdot[HNO]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[HNO] + dqdci = +k_f; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[2]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 447: H + HNO <=> H2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[17]; + k_f = 16600 * exp(1.18 * logT - (-224.434632948905) * invT); + dlnkfdT = 1.18 * invT + (-224.434632948905) * invT2; + // reverse + phi_r = sc[1] * sc[18]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[17]) + (h_RT[1] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[H2] + dqdci = -k_r * sc[18]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[79] -= dqdci; // dwdot[HNO]/d[H2] + J[80] += dqdci; // dwdot[NO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[17]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[141] -= dqdci; // dwdot[HNO]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[HNO] + dqdci = +k_f * sc[2]; + J[1055] += dqdci; // dwdot[H2]/d[HNO] + J[1056] -= dqdci; // dwdot[H]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[1]; + J[1117] += dqdci; // dwdot[H2]/d[NO] + J[1118] -= dqdci; // dwdot[H]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 448: NH3 + NO <=> HNO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[18]; + k_f = 0.0014583 * exp(3.12 * logT - (27421.9367346963) * invT); + dlnkfdT = 3.12 * invT + (27421.9367346963) * invT2; + // reverse + phi_r = sc[12] * sc[17]; + Kc = exp(g_RT[11] - g_RT[12] - g_RT[17] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[18]) + (h_RT[12] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + wdot[17] += q; // HNO + wdot[18] -= q; // NO + // d()/d[NH3] + dqdci = +k_f * sc[18]; + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[699] += dqdci; // dwdot[HNO]/d[NH3] + J[700] -= dqdci; // dwdot[NO]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[17]; + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[12]; + J[1065] -= dqdci; // dwdot[NH3]/d[HNO] + J[1066] += dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[11]; + J[1127] -= dqdci; // dwdot[NH3]/d[NO] + J[1128] += dqdci; // dwdot[NH2]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 449: HNO + O <=> NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[17]; + k_f = 23000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[18]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[17]) + (h_RT[4] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[O] + dqdci = +k_f * sc[17]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[203] -= dqdci; // dwdot[HNO]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[18]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[HNO] + dqdci = +k_f * sc[3]; + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1058] += dqdci; // dwdot[OH]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[4]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 450: HNO + OH <=> H2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[17]; + k_f = 1200 * exp(1.189 * logT - (168.074366378776) * invT); + dlnkfdT = 1.189 * invT + (168.074366378776) * invT2; + // reverse + phi_r = sc[5] * sc[18]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[17]) + (h_RT[5] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[OH] + dqdci = +k_f * sc[17]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[18]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] -= dqdci; // dwdot[HNO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[HNO] + dqdci = +k_f * sc[4]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[5]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 451: HNO + OH <=> H2O + NO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[17]; + k_f = 63000 * exp(0.39 * logT - (1903.16543007345) * invT); + dlnkfdT = 0.39 * invT + (1903.16543007345) * invT2; + // reverse + phi_r = sc[5] * sc[18]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[17]) + (h_RT[5] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[OH] + dqdci = +k_f * sc[17]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[18]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] -= dqdci; // dwdot[HNO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[HNO] + dqdci = +k_f * sc[4]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[5]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 452: HNO + O2 <=> HO2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[17]; + k_f = 20000000 * exp(-(7045.03332126608) * invT); + dlnkfdT = (7045.03332126608) * invT2; + // reverse + phi_r = sc[10] * sc[18]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[17]) + (h_RT[10] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[O2] + dqdci = +k_f * sc[17]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[389] -= dqdci; // dwdot[HNO]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[18]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[637] -= dqdci; // dwdot[HNO]/d[HO2] + J[638] += dqdci; // dwdot[NO]/d[HO2] + // d()/d[HNO] + dqdci = +k_f * sc[6]; + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1064] += dqdci; // dwdot[HO2]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[10]; + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1126] += dqdci; // dwdot[HO2]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 453: HNO + NO2 <=> HONO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[17]; + k_f = 0.044 * exp(2.6 * logT - (2032.99532985107) * invT); + dlnkfdT = 2.6 * invT + (2032.99532985107) * invT2; + // reverse + phi_r = sc[14] * sc[18]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[17]) + (h_RT[14] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[NO2] + dqdci = +k_f * sc[17]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[823] -= dqdci; // dwdot[HNO]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[18]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[885] -= dqdci; // dwdot[HNO]/d[HONO] + J[886] += dqdci; // dwdot[NO]/d[HONO] + // d()/d[HNO] + dqdci = +k_f * sc[13]; + J[1067] -= dqdci; // dwdot[NO2]/d[HNO] + J[1068] += dqdci; // dwdot[HONO]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[14]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1130] += dqdci; // dwdot[HONO]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 454: HNO + OH <=> H + HONO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[17]; + k_f = 0.00148 * exp(2.72 * logT - (2291.64869607469) * invT); + dlnkfdT = 2.72 * invT + (2291.64869607469) * invT2; + // reverse + phi_r = sc[2] * sc[14]; + Kc = exp(-g_RT[2] + g_RT[4] - g_RT[14] + g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[17]) + (h_RT[2] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[14] += q; // HONO + wdot[17] -= q; // HNO + // d()/d[H] + dqdci = -k_r * sc[14]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[138] += dqdci; // dwdot[HONO]/d[H] + J[141] -= dqdci; // dwdot[HNO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[17]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[262] += dqdci; // dwdot[HONO]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + // d()/d[HONO] + dqdci = -k_r * sc[2]; + J[870] += dqdci; // dwdot[H]/d[HONO] + J[872] -= dqdci; // dwdot[OH]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[885] -= dqdci; // dwdot[HNO]/d[HONO] + // d()/d[HNO] + dqdci = +k_f * sc[4]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1068] += dqdci; // dwdot[HONO]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + + // reaction 455: 2 HNO <=> H2O + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[17] * sc[17]); + k_f = 900 * exp(-(1559.97166399463) * invT); + dlnkfdT = (1559.97166399463) * invT2; + // reverse + phi_r = sc[5] * sc[21]; + Kc = exp(-g_RT[5] + 2.000000 * g_RT[17] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[17]) + (h_RT[5] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[17] -= 2 * q; // HNO + wdot[21] += q; // N2O + // d()/d[H2O] + dqdci = -k_r * sc[21]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] += -2 * dqdci; // dwdot[HNO]/d[H2O] + J[331] += dqdci; // dwdot[N2O]/d[H2O] + // d()/d[HNO] + dqdci = +k_f * 2.000000 * sc[17]; + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] += -2 * dqdci; // dwdot[HNO]/d[HNO] + J[1075] += dqdci; // dwdot[N2O]/d[HNO] + // d()/d[N2O] + dqdci = -k_r * sc[5]; + J[1307] += dqdci; // dwdot[H2O]/d[N2O] + J[1319] += -2 * dqdci; // dwdot[HNO]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] += -2 * dqdT; // dwdot[HNO]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 457: H + H2NO <=> H2 + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[19]; + k_f = 480 * exp(1.5 * logT - (784.917355322202) * invT); + dlnkfdT = 1.5 * invT + (784.917355322202) * invT2; + // reverse + phi_r = sc[1] * sc[17]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[19]) + (h_RT[1] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[H2] + dqdci = -k_r * sc[17]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[79] += dqdci; // dwdot[HNO]/d[H2] + J[81] -= dqdci; // dwdot[H2NO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[19]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + J[143] -= dqdci; // dwdot[H2NO]/d[H] + // d()/d[HNO] + dqdci = -k_r * sc[1]; + J[1055] += dqdci; // dwdot[H2]/d[HNO] + J[1056] -= dqdci; // dwdot[H]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[2]; + J[1179] += dqdci; // dwdot[H2]/d[H2NO] + J[1180] -= dqdci; // dwdot[H]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 458: H2NO + O <=> HNO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[19]; + k_f = 330 * exp(1.5 * logT - (244.965872913738) * invT); + dlnkfdT = 1.5 * invT + (244.965872913738) * invT2; + // reverse + phi_r = sc[4] * sc[17]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[19]) + (h_RT[4] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[O] + dqdci = +k_f * sc[19]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + J[205] -= dqdci; // dwdot[H2NO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[17]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[267] -= dqdci; // dwdot[H2NO]/d[OH] + // d()/d[HNO] + dqdci = -k_r * sc[4]; + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1058] += dqdci; // dwdot[OH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[3]; + J[1181] -= dqdci; // dwdot[O]/d[H2NO] + J[1182] += dqdci; // dwdot[OH]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 459: H2NO + OH <=> H2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[19]; + k_f = 2.4 * exp(2 * logT - (599.934908972387) * invT); + dlnkfdT = 2 * invT + (599.934908972387) * invT2; + // reverse + phi_r = sc[5] * sc[17]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[19]) + (h_RT[5] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[OH] + dqdci = +k_f * sc[19]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[267] -= dqdci; // dwdot[H2NO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[17]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] += dqdci; // dwdot[HNO]/d[H2O] + J[329] -= dqdci; // dwdot[H2NO]/d[H2O] + // d()/d[HNO] + dqdci = -k_r * sc[5]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[4]; + J[1182] -= dqdci; // dwdot[OH]/d[H2NO] + J[1183] += dqdci; // dwdot[H2O]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 460: H2NO + O2 <=> HNO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[19]; + k_f = 0.173 * exp(2.19 * logT - (9057.89998448495) * invT); + dlnkfdT = 2.19 * invT + (9057.89998448495) * invT2; + // reverse + phi_r = sc[10] * sc[17]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[19]) + (h_RT[10] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[O2] + dqdci = +k_f * sc[19]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[389] += dqdci; // dwdot[HNO]/d[O2] + J[391] -= dqdci; // dwdot[H2NO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[17]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[637] += dqdci; // dwdot[HNO]/d[HO2] + J[639] -= dqdci; // dwdot[H2NO]/d[HO2] + // d()/d[HNO] + dqdci = -k_r * sc[10]; + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1064] += dqdci; // dwdot[HO2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[6]; + J[1184] -= dqdci; // dwdot[O2]/d[H2NO] + J[1188] += dqdci; // dwdot[HO2]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 461: H2NO + HO2 <=> H2O2 + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[19]; + k_f = 0.1082 * exp(2.16 * logT - (-1810.07034689958) * invT); + dlnkfdT = 2.16 * invT + (-1810.07034689958) * invT2; + // reverse + phi_r = sc[9] * sc[17]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[19]) + (h_RT[9] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[H2O2] + dqdci = -k_r * sc[17]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[575] += dqdci; // dwdot[HNO]/d[H2O2] + J[577] -= dqdci; // dwdot[H2NO]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[19]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[637] += dqdci; // dwdot[HNO]/d[HO2] + J[639] -= dqdci; // dwdot[H2NO]/d[HO2] + // d()/d[HNO] + dqdci = -k_r * sc[9]; + J[1063] += dqdci; // dwdot[H2O2]/d[HNO] + J[1064] -= dqdci; // dwdot[HO2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[10]; + J[1187] += dqdci; // dwdot[H2O2]/d[H2NO] + J[1188] -= dqdci; // dwdot[HO2]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 462: H2NO + NO2 <=> HNO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[19]; + k_f = 300000 * exp(-(1006.43333160944) * invT); + dlnkfdT = (1006.43333160944) * invT2; + // reverse + phi_r = sc[14] * sc[17]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[19]) + (h_RT[14] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[NO2] + dqdci = +k_f * sc[19]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[823] += dqdci; // dwdot[HNO]/d[NO2] + J[825] -= dqdci; // dwdot[H2NO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[17]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[885] += dqdci; // dwdot[HNO]/d[HONO] + J[887] -= dqdci; // dwdot[H2NO]/d[HONO] + // d()/d[HNO] + dqdci = -k_r * sc[14]; + J[1067] -= dqdci; // dwdot[NO2]/d[HNO] + J[1068] += dqdci; // dwdot[HONO]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[13]; + J[1191] -= dqdci; // dwdot[NO2]/d[H2NO] + J[1192] += dqdci; // dwdot[HONO]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 463: H2NO + NH2 <=> HNO + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[19]; + k_f = 0.9 * exp(1.94 * logT - (-291.865666166737) * invT); + dlnkfdT = 1.94 * invT + (-291.865666166737) * invT2; + // reverse + phi_r = sc[11] * sc[17]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[19]) + (h_RT[11] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[NH3] + dqdci = -k_r * sc[17]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[699] += dqdci; // dwdot[HNO]/d[NH3] + J[701] -= dqdci; // dwdot[H2NO]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[19]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + J[763] -= dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[11]; + J[1065] += dqdci; // dwdot[NH3]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[12]; + J[1189] += dqdci; // dwdot[NH3]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 464: H2NO + NO <=> 2 HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[19]; + k_f = 0.02 * exp(2 * logT - (6541.81665546136) * invT); + dlnkfdT = 2 * invT + (6541.81665546136) * invT2; + // reverse + phi_r = (sc[17] * sc[17]); + Kc = exp(-2.000000 * g_RT[17] + g_RT[18] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[19]) + (2.000000 * h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += 2 * q; // HNO + wdot[18] -= q; // NO + wdot[19] -= q; // H2NO + // d()/d[HNO] + dqdci = -k_r * 2.000000 * sc[17]; + J[1071] += 2 * dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[19]; + J[1133] += 2 * dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1135] -= dqdci; // dwdot[H2NO]/d[NO] + // d()/d[H2NO] + dqdci = +k_f * sc[18]; + J[1195] += 2 * dqdci; // dwdot[HNO]/d[H2NO] + J[1196] -= dqdci; // dwdot[NO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3799] += 2 * dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 465: NO + OH <=> HONO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[18]; + k_f = 3.09e+17 * exp(-4.17 * logT - (815.714215269451) * invT); + dlnkfdT = -4.17 * invT + (815.714215269451) * invT2; + // reverse + phi_r = sc[14]; + Kc = refCinv * exp(g_RT[4] - g_RT[14] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[18]) + (h_RT[14]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[14] += q; // HONO + wdot[18] -= q; // NO + // d()/d[OH] + dqdci = +k_f * sc[18]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[262] += dqdci; // dwdot[HONO]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + // d()/d[HONO] + dqdci = -k_r; + J[872] -= dqdci; // dwdot[OH]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[886] -= dqdci; // dwdot[NO]/d[HONO] + // d()/d[NO] + dqdci = +k_f * sc[4]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1130] += dqdci; // dwdot[HONO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 466: HONO + O <=> NO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[14]; + k_f = 12000000 * exp(-(2999.17132819613) * invT); + dlnkfdT = (2999.17132819613) * invT2; + // reverse + phi_r = sc[4] * sc[13]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[13] + g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[14]) + (h_RT[4] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[13] += q; // NO2 + wdot[14] -= q; // HONO + // d()/d[O] + dqdci = +k_f * sc[14]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[199] += dqdci; // dwdot[NO2]/d[O] + J[200] -= dqdci; // dwdot[HONO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[13]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] += dqdci; // dwdot[NO2]/d[OH] + J[262] -= dqdci; // dwdot[HONO]/d[OH] + // d()/d[NO2] + dqdci = -k_r * sc[4]; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[820] -= dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = +k_f * sc[3]; + J[871] -= dqdci; // dwdot[O]/d[HONO] + J[872] += dqdci; // dwdot[OH]/d[HONO] + J[881] += dqdci; // dwdot[NO2]/d[HONO] + J[882] -= dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3796] -= dqdT; // dwdot[HONO]/dT + + // reaction 467: HONO + OH <=> H2O + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[14]; + k_f = 1700000 * exp(-(-261.672666218454) * invT); + dlnkfdT = (-261.672666218454) * invT2; + // reverse + phi_r = sc[5] * sc[13]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[13] + g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[14]) + (h_RT[5] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[13] += q; // NO2 + wdot[14] -= q; // HONO + // d()/d[OH] + dqdci = +k_f * sc[14]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[261] += dqdci; // dwdot[NO2]/d[OH] + J[262] -= dqdci; // dwdot[HONO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[13]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[323] += dqdci; // dwdot[NO2]/d[H2O] + J[324] -= dqdci; // dwdot[HONO]/d[H2O] + // d()/d[NO2] + dqdci = -k_r * sc[5]; + J[810] -= dqdci; // dwdot[OH]/d[NO2] + J[811] += dqdci; // dwdot[H2O]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[820] -= dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = +k_f * sc[4]; + J[872] -= dqdci; // dwdot[OH]/d[HONO] + J[873] += dqdci; // dwdot[H2O]/d[HONO] + J[881] += dqdci; // dwdot[NO2]/d[HONO] + J[882] -= dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3796] -= dqdT; // dwdot[HONO]/dT + + // reaction 468: 2 HONO <=> H2O + NO + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[14] * sc[14]); + k_f = 3.5e-07 * exp(3.64 * logT - (6109.0503228693) * invT); + dlnkfdT = 3.64 * invT + (6109.0503228693) * invT2; + // reverse + phi_r = sc[5] * sc[13] * sc[18]; + Kc = refC * exp(-g_RT[5] - g_RT[13] + 2.000000 * g_RT[14] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[14]) + (h_RT[5] + h_RT[13] + h_RT[18]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[13] += q; // NO2 + wdot[14] -= 2 * q; // HONO + wdot[18] += q; // NO + // d()/d[H2O] + dqdci = -k_r * sc[13] * sc[18]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[323] += dqdci; // dwdot[NO2]/d[H2O] + J[324] += -2 * dqdci; // dwdot[HONO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[NO2] + dqdci = -k_r * sc[5] * sc[18]; + J[811] += dqdci; // dwdot[H2O]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[820] += -2 * dqdci; // dwdot[HONO]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[HONO] + dqdci = +k_f * 2.000000 * sc[14]; + J[873] += dqdci; // dwdot[H2O]/d[HONO] + J[881] += dqdci; // dwdot[NO2]/d[HONO] + J[882] += -2 * dqdci; // dwdot[HONO]/d[HONO] + J[886] += dqdci; // dwdot[NO]/d[HONO] + // d()/d[NO] + dqdci = -k_r * sc[5] * sc[13]; + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1130] += -2 * dqdci; // dwdot[HONO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3796] += -2 * dqdT; // dwdot[HONO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 469: H + HONO <=> H2O + NO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[14]; + k_f = 4300 * exp(0.98 * logT - (2048.09182982521) * invT); + dlnkfdT = 0.98 * invT + (2048.09182982521) * invT2; + // reverse + phi_r = sc[5] * sc[18]; + Kc = exp(g_RT[2] - g_RT[5] + g_RT[14] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[14]) + (h_RT[5] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[5] += q; // H2O + wdot[14] -= q; // HONO + wdot[18] += q; // NO + // d()/d[H] + dqdci = +k_f * sc[14]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[138] -= dqdci; // dwdot[HONO]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[H2O] + dqdci = -k_r * sc[18]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[324] -= dqdci; // dwdot[HONO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[HONO] + dqdci = +k_f * sc[2]; + J[870] -= dqdci; // dwdot[H]/d[HONO] + J[873] += dqdci; // dwdot[H2O]/d[HONO] + J[882] -= dqdci; // dwdot[HONO]/d[HONO] + J[886] += dqdci; // dwdot[NO]/d[HONO] + // d()/d[NO] + dqdci = -k_r * sc[5]; + J[1118] -= dqdci; // dwdot[H]/d[NO] + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1130] -= dqdci; // dwdot[HONO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3796] -= dqdT; // dwdot[HONO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 470: CO + NO2 <=> CO2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[26]; + k_f = 90000000 * exp(-(17008.7233041995) * invT); + dlnkfdT = (17008.7233041995) * invT2; + // reverse + phi_r = sc[18] * sc[25]; + Kc = exp(g_RT[13] - g_RT[18] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[26]) + (h_RT[18] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[NO2] + dqdci = +k_f * sc[26]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[831] += dqdci; // dwdot[CO2]/d[NO2] + J[832] -= dqdci; // dwdot[CO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[25]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1141] += dqdci; // dwdot[CO2]/d[NO] + J[1142] -= dqdci; // dwdot[CO]/d[NO] + // d()/d[CO2] + dqdci = -k_r * sc[18]; + J[1563] -= dqdci; // dwdot[NO2]/d[CO2] + J[1568] += dqdci; // dwdot[NO]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[13]; + J[1625] -= dqdci; // dwdot[NO2]/d[CO] + J[1630] += dqdci; // dwdot[NO]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 471: CO + N2O <=> CO2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[21] * sc[26]; + k_f = 270000 * exp(-(10183.5956658901) * invT); + dlnkfdT = (10183.5956658901) * invT2; + // reverse + phi_r = sc[7] * sc[25]; + Kc = exp(-g_RT[7] + g_RT[21] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[21] + h_RT[26]) + (h_RT[7] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[N2] + dqdci = -k_r * sc[25]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + J[459] += dqdci; // dwdot[CO2]/d[N2] + J[460] -= dqdci; // dwdot[CO]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[26]; + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + J[1327] += dqdci; // dwdot[CO2]/d[N2O] + J[1328] -= dqdci; // dwdot[CO]/d[N2O] + // d()/d[CO2] + dqdci = -k_r * sc[7]; + J[1557] += dqdci; // dwdot[N2]/d[CO2] + J[1571] -= dqdci; // dwdot[N2O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[21]; + J[1619] += dqdci; // dwdot[N2]/d[CO] + J[1633] -= dqdci; // dwdot[N2O]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 472: HCO + NO <=> CO + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[32]; + k_f = 6900000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[17] * sc[26]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[32]) + (h_RT[17] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[HNO] + dqdci = -k_r * sc[26]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1080] += dqdci; // dwdot[CO]/d[HNO] + J[1086] -= dqdci; // dwdot[HCO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[32]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1142] += dqdci; // dwdot[CO]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + // d()/d[CO] + dqdci = -k_r * sc[17]; + J[1629] += dqdci; // dwdot[HNO]/d[CO] + J[1630] -= dqdci; // dwdot[NO]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[18]; + J[2001] += dqdci; // dwdot[HNO]/d[HCO] + J[2002] -= dqdci; // dwdot[NO]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 473: HCO + HNO <=> CH2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[32]; + k_f = 5.8e-07 * exp(3.84 * logT - (57.8699165675428) * invT); + dlnkfdT = 3.84 * invT + (57.8699165675428) * invT2; + // reverse + phi_r = sc[18] * sc[33]; + Kc = exp(g_RT[17] - g_RT[18] + g_RT[32] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[32]) + (h_RT[18] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[32] -= q; // HCO + wdot[33] += q; // CH2O + // d()/d[HNO] + dqdci = +k_f * sc[32]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1086] -= dqdci; // dwdot[HCO]/d[HNO] + J[1087] += dqdci; // dwdot[CH2O]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[33]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + // d()/d[HCO] + dqdci = +k_f * sc[17]; + J[2001] -= dqdci; // dwdot[HNO]/d[HCO] + J[2002] += dqdci; // dwdot[NO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[18]; + J[2063] -= dqdci; // dwdot[HNO]/d[CH2O] + J[2064] += dqdci; // dwdot[NO]/d[CH2O] + J[2078] -= dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 474: HCO + NO2 <=> CO2 + H + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[32]; + k_f = 23000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[2] * sc[18] * sc[25]; + Kc = refC * exp(-g_RT[2] + g_RT[13] - g_RT[18] - g_RT[25] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[32]) + (h_RT[2] + h_RT[18] + h_RT[25]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[25] += q; // CO2 + wdot[32] -= q; // HCO + // d()/d[H] + dqdci = -k_r * sc[18] * sc[25]; + J[126] += dqdci; // dwdot[H]/d[H] + J[137] -= dqdci; // dwdot[NO2]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + J[149] += dqdci; // dwdot[CO2]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[NO2] + dqdci = +k_f * sc[32]; + J[808] += dqdci; // dwdot[H]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[831] += dqdci; // dwdot[CO2]/d[NO2] + J[838] -= dqdci; // dwdot[HCO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[2] * sc[25]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1141] += dqdci; // dwdot[CO2]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + // d()/d[CO2] + dqdci = -k_r * sc[2] * sc[18]; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1563] -= dqdci; // dwdot[NO2]/d[CO2] + J[1568] += dqdci; // dwdot[NO]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1582] -= dqdci; // dwdot[HCO]/d[CO2] + // d()/d[HCO] + dqdci = +k_f * sc[13]; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[2002] += dqdci; // dwdot[NO]/d[HCO] + J[2009] += dqdci; // dwdot[CO2]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 475: HCO + NO2 <=> CO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[32]; + k_f = 5000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[14] * sc[26]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[32]) + (h_RT[14] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[NO2] + dqdci = +k_f * sc[32]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[832] += dqdci; // dwdot[CO]/d[NO2] + J[838] -= dqdci; // dwdot[HCO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[26]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[894] += dqdci; // dwdot[CO]/d[HONO] + J[900] -= dqdci; // dwdot[HCO]/d[HONO] + // d()/d[CO] + dqdci = -k_r * sc[14]; + J[1625] -= dqdci; // dwdot[NO2]/d[CO] + J[1626] += dqdci; // dwdot[HONO]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[13]; + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[1998] += dqdci; // dwdot[HONO]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 476: HCO + NO2 <=> CO + NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[32]; + k_f = 5000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[18] * sc[26]; + Kc = refC * exp(-g_RT[4] + g_RT[13] - g_RT[18] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[32]) + (h_RT[4] + h_RT[18] + h_RT[26]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[OH] + dqdci = -k_r * sc[18] * sc[26]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] -= dqdci; // dwdot[NO2]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[280] -= dqdci; // dwdot[HCO]/d[OH] + // d()/d[NO2] + dqdci = +k_f * sc[32]; + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[832] += dqdci; // dwdot[CO]/d[NO2] + J[838] -= dqdci; // dwdot[HCO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[4] * sc[26]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1142] += dqdci; // dwdot[CO]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + // d()/d[CO] + dqdci = -k_r * sc[4] * sc[18]; + J[1616] += dqdci; // dwdot[OH]/d[CO] + J[1625] -= dqdci; // dwdot[NO2]/d[CO] + J[1630] += dqdci; // dwdot[NO]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[13]; + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[2002] += dqdci; // dwdot[NO]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 477: CH4 + NH2 <=> CH3 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[27]; + k_f = 0.0015 * exp(3.01 * logT - (5001.97365809891) * invT); + dlnkfdT = 3.01 * invT + (5001.97365809891) * invT2; + // reverse + phi_r = sc[11] * sc[28]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[27]) + (h_RT[11] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[NH3] + dqdci = -k_r * sc[28]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[709] -= dqdci; // dwdot[CH4]/d[NH3] + J[710] += dqdci; // dwdot[CH3]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[27]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[771] -= dqdci; // dwdot[CH4]/d[NH2] + J[772] += dqdci; // dwdot[CH3]/d[NH2] + // d()/d[CH4] + dqdci = +k_f * sc[12]; + J[1685] += dqdci; // dwdot[NH3]/d[CH4] + J[1686] -= dqdci; // dwdot[NH2]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[11]; + J[1747] += dqdci; // dwdot[NH3]/d[CH3] + J[1748] -= dqdci; // dwdot[NH2]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 478: CH4 + NO2 <=> CH3 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[27]; + k_f = 1.1e-07 * exp(4.28 * logT - (13234.5983106641) * invT); + dlnkfdT = 4.28 * invT + (13234.5983106641) * invT2; + // reverse + phi_r = sc[14] * sc[28]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[27]) + (h_RT[14] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[NO2] + dqdci = +k_f * sc[27]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[833] -= dqdci; // dwdot[CH4]/d[NO2] + J[834] += dqdci; // dwdot[CH3]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[28]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[895] -= dqdci; // dwdot[CH4]/d[HONO] + J[896] += dqdci; // dwdot[CH3]/d[HONO] + // d()/d[CH4] + dqdci = +k_f * sc[13]; + J[1687] -= dqdci; // dwdot[NO2]/d[CH4] + J[1688] += dqdci; // dwdot[HONO]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[14]; + J[1749] -= dqdci; // dwdot[NO2]/d[CH3] + J[1750] += dqdci; // dwdot[HONO]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 479: CH4 + NO2 <=> CH3 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[27]; + k_f = 7.4e-05 * exp(3.42 * logT - (16656.4716381362) * invT); + dlnkfdT = 3.42 * invT + (16656.4716381362) * invT2; + // reverse + phi_r = sc[14] * sc[28]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[27]) + (h_RT[14] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[NO2] + dqdci = +k_f * sc[27]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[833] -= dqdci; // dwdot[CH4]/d[NO2] + J[834] += dqdci; // dwdot[CH3]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[28]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[895] -= dqdci; // dwdot[CH4]/d[HONO] + J[896] += dqdci; // dwdot[CH3]/d[HONO] + // d()/d[CH4] + dqdci = +k_f * sc[13]; + J[1687] -= dqdci; // dwdot[NO2]/d[CH4] + J[1688] += dqdci; // dwdot[HONO]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[14]; + J[1749] -= dqdci; // dwdot[NO2]/d[CH3] + J[1750] += dqdci; // dwdot[HONO]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 480: CH3 + NH2 <=> CH4 + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[28]; + k_f = 2.8 * exp(1.94 * logT - (4634.62549206147) * invT); + dlnkfdT = 1.94 * invT + (4634.62549206147) * invT2; + // reverse + phi_r = sc[15] * sc[27]; + Kc = exp(g_RT[12] - g_RT[15] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[28]) + (h_RT[15] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[NH2] + dqdci = +k_f * sc[28]; + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + J[771] += dqdci; // dwdot[CH4]/d[NH2] + J[772] -= dqdci; // dwdot[CH3]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[27]; + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[957] += dqdci; // dwdot[CH4]/d[NH] + J[958] -= dqdci; // dwdot[CH3]/d[NH] + // d()/d[CH4] + dqdci = -k_r * sc[15]; + J[1686] -= dqdci; // dwdot[NH2]/d[CH4] + J[1689] += dqdci; // dwdot[NH]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[12]; + J[1748] -= dqdci; // dwdot[NH2]/d[CH3] + J[1751] += dqdci; // dwdot[NH]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 481: CH3 + NH2 <=> CH2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[28]; + k_f = 1.6 * exp(1.87 * logT - (3809.35016014173) * invT); + dlnkfdT = 1.87 * invT + (3809.35016014173) * invT2; + // reverse + phi_r = sc[11] * sc[31]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[28] - g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[28]) + (h_RT[11] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[28] -= q; // CH3 + wdot[31] += q; // CH2 + // d()/d[NH3] + dqdci = -k_r * sc[31]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[710] -= dqdci; // dwdot[CH3]/d[NH3] + J[713] += dqdci; // dwdot[CH2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[28]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[772] -= dqdci; // dwdot[CH3]/d[NH2] + J[775] += dqdci; // dwdot[CH2]/d[NH2] + // d()/d[CH3] + dqdci = +k_f * sc[12]; + J[1747] += dqdci; // dwdot[NH3]/d[CH3] + J[1748] -= dqdci; // dwdot[NH2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1767] += dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = -k_r * sc[11]; + J[1933] += dqdci; // dwdot[NH3]/d[CH2] + J[1934] -= dqdci; // dwdot[NH2]/d[CH2] + J[1950] -= dqdci; // dwdot[CH3]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + + // reaction 482: CH3 + H2NO <=> CH3O + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[19] * sc[28]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[12] * sc[35]; + Kc = exp(-g_RT[12] + g_RT[19] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[19] + h_RT[28]) + (h_RT[12] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[19] -= q; // H2NO + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[NH2] + dqdci = -k_r * sc[35]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[763] -= dqdci; // dwdot[H2NO]/d[NH2] + J[772] -= dqdci; // dwdot[CH3]/d[NH2] + J[779] += dqdci; // dwdot[CH3O]/d[NH2] + // d()/d[H2NO] + dqdci = +k_f * sc[28]; + J[1190] += dqdci; // dwdot[NH2]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + J[1206] -= dqdci; // dwdot[CH3]/d[H2NO] + J[1213] += dqdci; // dwdot[CH3O]/d[H2NO] + // d()/d[CH3] + dqdci = +k_f * sc[19]; + J[1748] += dqdci; // dwdot[NH2]/d[CH3] + J[1755] -= dqdci; // dwdot[H2NO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[12]; + J[2182] += dqdci; // dwdot[NH2]/d[CH3O] + J[2189] -= dqdci; // dwdot[H2NO]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 483: CH3 + H2NO <=> CH4 + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[19] * sc[28]; + k_f = 1.6 * exp(1.87 * logT - (1490.02454744777) * invT); + dlnkfdT = 1.87 * invT + (1490.02454744777) * invT2; + // reverse + phi_r = sc[17] * sc[27]; + Kc = exp(-g_RT[17] + g_RT[19] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[19] + h_RT[28]) + (h_RT[17] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[HNO] + dqdci = -k_r * sc[27]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + J[1081] += dqdci; // dwdot[CH4]/d[HNO] + J[1082] -= dqdci; // dwdot[CH3]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[28]; + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + J[1205] += dqdci; // dwdot[CH4]/d[H2NO] + J[1206] -= dqdci; // dwdot[CH3]/d[H2NO] + // d()/d[CH4] + dqdci = -k_r * sc[17]; + J[1691] += dqdci; // dwdot[HNO]/d[CH4] + J[1693] -= dqdci; // dwdot[H2NO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[19]; + J[1753] += dqdci; // dwdot[HNO]/d[CH3] + J[1755] -= dqdci; // dwdot[H2NO]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 484: CH3 + HNO <=> CH4 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[28]; + k_f = 150000 * exp(0.76 * logT - (175.119399700042) * invT); + dlnkfdT = 0.76 * invT + (175.119399700042) * invT2; + // reverse + phi_r = sc[18] * sc[27]; + Kc = exp(g_RT[17] - g_RT[18] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[28]) + (h_RT[18] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[HNO] + dqdci = +k_f * sc[28]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1081] += dqdci; // dwdot[CH4]/d[HNO] + J[1082] -= dqdci; // dwdot[CH3]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[27]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1143] += dqdci; // dwdot[CH4]/d[NO] + J[1144] -= dqdci; // dwdot[CH3]/d[NO] + // d()/d[CH4] + dqdci = -k_r * sc[18]; + J[1691] -= dqdci; // dwdot[HNO]/d[CH4] + J[1692] += dqdci; // dwdot[NO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[17]; + J[1753] -= dqdci; // dwdot[HNO]/d[CH3] + J[1754] += dqdci; // dwdot[NO]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 485: CH3 + NO <=> H2CN + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[28]; + k_f = 1.5e-07 * exp(3.52 * logT - (1987.70582992864) * invT); + dlnkfdT = 3.52 * invT + (1987.70582992864) * invT2; + // reverse + phi_r = sc[4] * sc[52]; + Kc = exp(-g_RT[4] + g_RT[18] + g_RT[28] - g_RT[52]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[28]) + (h_RT[4] + h_RT[52])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[18] -= q; // NO + wdot[28] -= q; // CH3 + wdot[52] += q; // H2CN + // d()/d[OH] + dqdci = -k_r * sc[52]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[300] += dqdci; // dwdot[H2CN]/d[OH] + // d()/d[NO] + dqdci = +k_f * sc[28]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1144] -= dqdci; // dwdot[CH3]/d[NO] + J[1168] += dqdci; // dwdot[H2CN]/d[NO] + // d()/d[CH3] + dqdci = +k_f * sc[18]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1754] -= dqdci; // dwdot[NO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1788] += dqdci; // dwdot[H2CN]/d[CH3] + // d()/d[H2CN] + dqdci = -k_r * sc[4]; + J[3228] += dqdci; // dwdot[OH]/d[H2CN] + J[3242] -= dqdci; // dwdot[NO]/d[H2CN] + J[3252] -= dqdci; // dwdot[CH3]/d[H2CN] + J[3276] += dqdci; // dwdot[H2CN]/d[H2CN] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3834] += dqdT; // dwdot[H2CN]/dT + + // reaction 486: CH3 + NO2 <=> CH3O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[28]; + k_f = 43000000 * exp(-0.2 * logT); + dlnkfdT = -0.2 * invT; + // reverse + phi_r = sc[18] * sc[35]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[28]) + (h_RT[18] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[NO2] + dqdci = +k_f * sc[28]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[834] -= dqdci; // dwdot[CH3]/d[NO2] + J[841] += dqdci; // dwdot[CH3O]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[35]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1144] -= dqdci; // dwdot[CH3]/d[NO] + J[1151] += dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH3] + dqdci = +k_f * sc[13]; + J[1749] -= dqdci; // dwdot[NO2]/d[CH3] + J[1754] += dqdci; // dwdot[NO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[18]; + J[2183] -= dqdci; // dwdot[NO2]/d[CH3O] + J[2188] += dqdci; // dwdot[NO]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 487: CH2 + NO2 <=> CH2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[31]; + k_f = 59000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[18] * sc[33]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[31] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[31]) + (h_RT[18] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[31] -= q; // CH2 + wdot[33] += q; // CH2O + // d()/d[NO2] + dqdci = +k_f * sc[31]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[837] -= dqdci; // dwdot[CH2]/d[NO2] + J[839] += dqdci; // dwdot[CH2O]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[33]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1147] -= dqdci; // dwdot[CH2]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + // d()/d[CH2] + dqdci = +k_f * sc[13]; + J[1935] -= dqdci; // dwdot[NO2]/d[CH2] + J[1940] += dqdci; // dwdot[NO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[18]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2064] += dqdci; // dwdot[NO]/d[CH2O] + J[2077] -= dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 488: CH3O + NO <=> CH2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[35]; + k_f = 7500000 * exp(-(1014.98801492812) * invT); + dlnkfdT = (1014.98801492812) * invT2; + // reverse + phi_r = sc[17] * sc[33]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[35]) + (h_RT[17] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[HNO] + dqdci = -k_r * sc[33]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1087] += dqdci; // dwdot[CH2O]/d[HNO] + J[1089] -= dqdci; // dwdot[CH3O]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[35]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + J[1151] -= dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH2O] + dqdci = -k_r * sc[17]; + J[2063] += dqdci; // dwdot[HNO]/d[CH2O] + J[2064] -= dqdci; // dwdot[NO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[18]; + J[2187] += dqdci; // dwdot[HNO]/d[CH3O] + J[2188] -= dqdci; // dwdot[NO]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 489: CH3O + NO <=> CH2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[35]; + k_f = 2500000000000 * exp(-2.56 * logT); + dlnkfdT = -2.56 * invT; + // reverse + phi_r = sc[17] * sc[33]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[35]) + (h_RT[17] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[HNO] + dqdci = -k_r * sc[33]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1087] += dqdci; // dwdot[CH2O]/d[HNO] + J[1089] -= dqdci; // dwdot[CH3O]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[35]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + J[1151] -= dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH2O] + dqdci = -k_r * sc[17]; + J[2063] += dqdci; // dwdot[HNO]/d[CH2O] + J[2064] -= dqdci; // dwdot[NO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[18]; + J[2187] += dqdci; // dwdot[HNO]/d[CH3O] + J[2188] -= dqdci; // dwdot[NO]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 490: CH3O + NO2 <=> CH2O + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[35]; + k_f = 6000000 * exp(-(1149.85008136378) * invT); + dlnkfdT = (1149.85008136378) * invT2; + // reverse + phi_r = sc[14] * sc[33]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[35]) + (h_RT[14] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[NO2] + dqdci = +k_f * sc[35]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[839] += dqdci; // dwdot[CH2O]/d[NO2] + J[841] -= dqdci; // dwdot[CH3O]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[33]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[901] += dqdci; // dwdot[CH2O]/d[HONO] + J[903] -= dqdci; // dwdot[CH3O]/d[HONO] + // d()/d[CH2O] + dqdci = -k_r * sc[14]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2060] += dqdci; // dwdot[HONO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[13]; + J[2183] -= dqdci; // dwdot[NO2]/d[CH3O] + J[2184] += dqdci; // dwdot[HONO]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 491: CH2OH + NO2 <=> CH2O + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[44]; + k_f = 5000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[14] * sc[33]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[44]) + (h_RT[14] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[NO2] + dqdci = +k_f * sc[44]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[839] += dqdci; // dwdot[CH2O]/d[NO2] + J[850] -= dqdci; // dwdot[CH2OH]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[33]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[901] += dqdci; // dwdot[CH2O]/d[HONO] + J[912] -= dqdci; // dwdot[CH2OH]/d[HONO] + // d()/d[CH2O] + dqdci = -k_r * sc[14]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2060] += dqdci; // dwdot[HONO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[13]; + J[2741] -= dqdci; // dwdot[NO2]/d[CH2OH] + J[2742] += dqdci; // dwdot[HONO]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 492: CH3O2 + NO <=> CH3O + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[29]; + k_f = 1400000 * exp(-(-359.799916050375) * invT); + dlnkfdT = (-359.799916050375) * invT2; + // reverse + phi_r = sc[13] * sc[35]; + Kc = exp(-g_RT[13] + g_RT[18] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[29]) + (h_RT[13] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[NO2] + dqdci = -k_r * sc[35]; + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + J[835] -= dqdci; // dwdot[CH3O2]/d[NO2] + J[841] += dqdci; // dwdot[CH3O]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[29]; + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1145] -= dqdci; // dwdot[CH3O2]/d[NO] + J[1151] += dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH3O2] + dqdci = +k_f * sc[18]; + J[1811] += dqdci; // dwdot[NO2]/d[CH3O2] + J[1816] -= dqdci; // dwdot[NO]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[13]; + J[2183] += dqdci; // dwdot[NO2]/d[CH3O] + J[2188] -= dqdci; // dwdot[NO]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 494: CH3NO2 <=> CH3O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[53]; + k_f = 1.299e+57 * exp(-13.41 * logT - (37016.6179365952) * invT); + dlnkfdT = -13.41 * invT + (37016.6179365952) * invT2; + // reverse + phi_r = sc[18] * sc[35]; + Kc = refC * exp(-g_RT[18] - g_RT[35] + g_RT[53]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[53]) + (h_RT[18] + h_RT[35]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[18] += q; // NO + wdot[35] += q; // CH3O + wdot[53] -= q; // CH3NO2 + // d()/d[NO] + dqdci = -k_r * sc[35]; + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1151] += dqdci; // dwdot[CH3O]/d[NO] + J[1169] -= dqdci; // dwdot[CH3NO2]/d[NO] + // d()/d[CH3O] + dqdci = -k_r * sc[18]; + J[2188] += dqdci; // dwdot[NO]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2223] -= dqdci; // dwdot[CH3NO2]/d[CH3O] + // d()/d[CH3NO2] + dqdci = +k_f; + J[3304] += dqdci; // dwdot[NO]/d[CH3NO2] + J[3321] += dqdci; // dwdot[CH3O]/d[CH3NO2] + J[3339] -= dqdci; // dwdot[CH3NO2]/d[CH3NO2] + // d()/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3835] -= dqdT; // dwdot[CH3NO2]/dT + + // reaction 495: CH3OH + NH2 <=> CH3O + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[37]; + k_f = 2.4669e-06 * exp(3.564 * logT - (2080.0712489371) * invT); + dlnkfdT = 3.564 * invT + (2080.0712489371) * invT2; + // reverse + phi_r = sc[11] * sc[35]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[37]) + (h_RT[11] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[NH3] + dqdci = -k_r * sc[35]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[717] += dqdci; // dwdot[CH3O]/d[NH3] + J[719] -= dqdci; // dwdot[CH3OH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[37]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[779] += dqdci; // dwdot[CH3O]/d[NH2] + J[781] -= dqdci; // dwdot[CH3OH]/d[NH2] + // d()/d[CH3O] + dqdci = -k_r * sc[11]; + J[2181] += dqdci; // dwdot[NH3]/d[CH3O] + J[2182] -= dqdci; // dwdot[NH2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[12]; + J[2305] += dqdci; // dwdot[NH3]/d[CH3OH] + J[2306] -= dqdci; // dwdot[NH2]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 496: CH3OH + NH2 <=> CH2OH + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[37]; + k_f = 3.55145e-06 * exp(3.7243 * logT - (2016.15266804658) * invT); + dlnkfdT = 3.7243 * invT + (2016.15266804658) * invT2; + // reverse + phi_r = sc[11] * sc[44]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[37]) + (h_RT[11] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[NH3] + dqdci = -k_r * sc[44]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[719] -= dqdci; // dwdot[CH3OH]/d[NH3] + J[726] += dqdci; // dwdot[CH2OH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[37]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[781] -= dqdci; // dwdot[CH3OH]/d[NH2] + J[788] += dqdci; // dwdot[CH2OH]/d[NH2] + // d()/d[CH3OH] + dqdci = +k_f * sc[12]; + J[2305] += dqdci; // dwdot[NH3]/d[CH3OH] + J[2306] -= dqdci; // dwdot[NH2]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[11]; + J[2739] += dqdci; // dwdot[NH3]/d[CH2OH] + J[2740] -= dqdci; // dwdot[NH2]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 497: CH2OH + NH2 <=> CH2O + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[44]; + k_f = 1.3 * exp(1.94 * logT - (578.699165675428) * invT); + dlnkfdT = 1.94 * invT + (578.699165675428) * invT2; + // reverse + phi_r = sc[11] * sc[33]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[44]) + (h_RT[11] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[NH3] + dqdci = -k_r * sc[33]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[715] += dqdci; // dwdot[CH2O]/d[NH3] + J[726] -= dqdci; // dwdot[CH2OH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[44]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[777] += dqdci; // dwdot[CH2O]/d[NH2] + J[788] -= dqdci; // dwdot[CH2OH]/d[NH2] + // d()/d[CH2O] + dqdci = -k_r * sc[11]; + J[2057] += dqdci; // dwdot[NH3]/d[CH2O] + J[2058] -= dqdci; // dwdot[NH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[12]; + J[2739] += dqdci; // dwdot[NH3]/d[CH2OH] + J[2740] -= dqdci; // dwdot[NH2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 498: CH2OH + NH2 <=> CH3OH + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[44]; + k_f = 5.6 * exp(1.94 * logT - (7333.37647077218) * invT); + dlnkfdT = 1.94 * invT + (7333.37647077218) * invT2; + // reverse + phi_r = sc[15] * sc[37]; + Kc = exp(g_RT[12] - g_RT[15] - g_RT[37] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[44]) + (h_RT[15] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + wdot[37] += q; // CH3OH + wdot[44] -= q; // CH2OH + // d()/d[NH2] + dqdci = +k_f * sc[44]; + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + J[781] += dqdci; // dwdot[CH3OH]/d[NH2] + J[788] -= dqdci; // dwdot[CH2OH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[37]; + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[967] += dqdci; // dwdot[CH3OH]/d[NH] + J[974] -= dqdci; // dwdot[CH2OH]/d[NH] + // d()/d[CH3OH] + dqdci = -k_r * sc[15]; + J[2306] -= dqdci; // dwdot[NH2]/d[CH3OH] + J[2309] += dqdci; // dwdot[NH]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] -= dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = +k_f * sc[12]; + J[2740] -= dqdci; // dwdot[NH2]/d[CH2OH] + J[2743] += dqdci; // dwdot[NH]/d[CH2OH] + J[2765] += dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 499: CH3O + NH2 <=> CH2O + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[35]; + k_f = 3.3 * exp(1.94 * logT - (-578.699165675428) * invT); + dlnkfdT = 1.94 * invT + (-578.699165675428) * invT2; + // reverse + phi_r = sc[11] * sc[33]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[35]) + (h_RT[11] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[NH3] + dqdci = -k_r * sc[33]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[715] += dqdci; // dwdot[CH2O]/d[NH3] + J[717] -= dqdci; // dwdot[CH3O]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[35]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[777] += dqdci; // dwdot[CH2O]/d[NH2] + J[779] -= dqdci; // dwdot[CH3O]/d[NH2] + // d()/d[CH2O] + dqdci = -k_r * sc[11]; + J[2057] += dqdci; // dwdot[NH3]/d[CH2O] + J[2058] -= dqdci; // dwdot[NH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[12]; + J[2181] += dqdci; // dwdot[NH3]/d[CH3O] + J[2182] -= dqdci; // dwdot[NH2]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 500: H2CN + O2 <=> CH2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[52]; + k_f = 3000000 * exp(-(2999.67454486193) * invT); + dlnkfdT = (2999.67454486193) * invT2; + // reverse + phi_r = sc[18] * sc[33]; + Kc = exp(g_RT[6] - g_RT[18] - g_RT[33] + g_RT[52]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[52]) + (h_RT[18] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[18] += q; // NO + wdot[33] += q; // CH2O + wdot[52] -= q; // H2CN + // d()/d[O2] + dqdci = +k_f * sc[52]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[424] -= dqdci; // dwdot[H2CN]/d[O2] + // d()/d[NO] + dqdci = -k_r * sc[33]; + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + J[1168] -= dqdci; // dwdot[H2CN]/d[NO] + // d()/d[CH2O] + dqdci = -k_r * sc[18]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2064] += dqdci; // dwdot[NO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2098] -= dqdci; // dwdot[H2CN]/d[CH2O] + // d()/d[H2CN] + dqdci = +k_f * sc[6]; + J[3230] -= dqdci; // dwdot[O2]/d[H2CN] + J[3242] += dqdci; // dwdot[NO]/d[H2CN] + J[3257] += dqdci; // dwdot[CH2O]/d[H2CN] + J[3276] -= dqdci; // dwdot[H2CN]/d[H2CN] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3834] -= dqdT; // dwdot[H2CN]/dT + + // reaction 501: C2H6 + NO2 <=> C2H5 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[39]; + k_f = 3.3e-06 * exp(3.84 * logT - (12026.8783127328) * invT); + dlnkfdT = 3.84 * invT + (12026.8783127328) * invT2; + // reverse + phi_r = sc[14] * sc[38]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[39]) + (h_RT[14] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[NO2] + dqdci = +k_f * sc[39]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[844] += dqdci; // dwdot[C2H5]/d[NO2] + J[845] -= dqdci; // dwdot[C2H6]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[38]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[906] += dqdci; // dwdot[C2H5]/d[HONO] + J[907] -= dqdci; // dwdot[C2H6]/d[HONO] + // d()/d[C2H5] + dqdci = -k_r * sc[14]; + J[2369] -= dqdci; // dwdot[NO2]/d[C2H5] + J[2370] += dqdci; // dwdot[HONO]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[13]; + J[2431] -= dqdci; // dwdot[NO2]/d[C2H6] + J[2432] += dqdci; // dwdot[HONO]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 502: C2H6 + NO2 <=> C2H5 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[39]; + k_f = 8.5e-05 * exp(3.45 * logT - (16102.933305751) * invT); + dlnkfdT = 3.45 * invT + (16102.933305751) * invT2; + // reverse + phi_r = sc[14] * sc[38]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[39]) + (h_RT[14] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[NO2] + dqdci = +k_f * sc[39]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[844] += dqdci; // dwdot[C2H5]/d[NO2] + J[845] -= dqdci; // dwdot[C2H6]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[38]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[906] += dqdci; // dwdot[C2H5]/d[HONO] + J[907] -= dqdci; // dwdot[C2H6]/d[HONO] + // d()/d[C2H5] + dqdci = -k_r * sc[14]; + J[2369] -= dqdci; // dwdot[NO2]/d[C2H5] + J[2370] += dqdci; // dwdot[HONO]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[13]; + J[2431] -= dqdci; // dwdot[NO2]/d[C2H6] + J[2432] += dqdci; // dwdot[HONO]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 503: C2H5 + NO2 <=> C2H5O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[38]; + k_f = 40000000 * exp(-0.2 * logT); + dlnkfdT = -0.2 * invT; + // reverse + phi_r = sc[18] * sc[47]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[38]) + (h_RT[18] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[NO2] + dqdci = +k_f * sc[38]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[844] -= dqdci; // dwdot[C2H5]/d[NO2] + J[853] += dqdci; // dwdot[C2H5O]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[47]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1154] -= dqdci; // dwdot[C2H5]/d[NO] + J[1163] += dqdci; // dwdot[C2H5O]/d[NO] + // d()/d[C2H5] + dqdci = +k_f * sc[13]; + J[2369] -= dqdci; // dwdot[NO2]/d[C2H5] + J[2374] += dqdci; // dwdot[NO]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r * sc[18]; + J[2927] -= dqdci; // dwdot[NO2]/d[C2H5O] + J[2932] += dqdci; // dwdot[NO]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 504: C2H5O + NO <=> CH3CHO + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[47]; + k_f = 6600000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[17] * sc[48]; + Kc = exp(-g_RT[17] + g_RT[18] + g_RT[47] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[47]) + (h_RT[17] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[47] -= q; // C2H5O + wdot[48] += q; // CH3CHO + // d()/d[HNO] + dqdci = -k_r * sc[48]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1101] -= dqdci; // dwdot[C2H5O]/d[HNO] + J[1102] += dqdci; // dwdot[CH3CHO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[47]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1163] -= dqdci; // dwdot[C2H5O]/d[NO] + J[1164] += dqdci; // dwdot[CH3CHO]/d[NO] + // d()/d[C2H5O] + dqdci = +k_f * sc[18]; + J[2931] += dqdci; // dwdot[HNO]/d[C2H5O] + J[2932] -= dqdci; // dwdot[NO]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] += dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = -k_r * sc[17]; + J[2993] += dqdci; // dwdot[HNO]/d[CH3CHO] + J[2994] -= dqdci; // dwdot[NO]/d[CH3CHO] + J[3023] -= dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 505: C2H5O + NO2 <=> CH3CHO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[47]; + k_f = 1700000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[14] * sc[48]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[47] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[47]) + (h_RT[14] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[47] -= q; // C2H5O + wdot[48] += q; // CH3CHO + // d()/d[NO2] + dqdci = +k_f * sc[47]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[853] -= dqdci; // dwdot[C2H5O]/d[NO2] + J[854] += dqdci; // dwdot[CH3CHO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[48]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[915] -= dqdci; // dwdot[C2H5O]/d[HONO] + J[916] += dqdci; // dwdot[CH3CHO]/d[HONO] + // d()/d[C2H5O] + dqdci = +k_f * sc[13]; + J[2927] -= dqdci; // dwdot[NO2]/d[C2H5O] + J[2928] += dqdci; // dwdot[HONO]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] += dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = -k_r * sc[14]; + J[2989] -= dqdci; // dwdot[NO2]/d[CH3CHO] + J[2990] += dqdci; // dwdot[HONO]/d[CH3CHO] + J[3023] -= dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 506: CH2CHO + NO2 <=> CH2CO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[41]; + k_f = 2000000000 * exp(-0.68 * logT - (719.599832100749) * invT); + dlnkfdT = -0.68 * invT + (719.599832100749) * invT2; + // reverse + phi_r = sc[14] * sc[42]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[41]) + (h_RT[14] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[NO2] + dqdci = +k_f * sc[41]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[847] -= dqdci; // dwdot[CH2CHO]/d[NO2] + J[848] += dqdci; // dwdot[CH2CO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[42]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[909] -= dqdci; // dwdot[CH2CHO]/d[HONO] + J[910] += dqdci; // dwdot[CH2CO]/d[HONO] + // d()/d[CH2CHO] + dqdci = +k_f * sc[13]; + J[2555] -= dqdci; // dwdot[NO2]/d[CH2CHO] + J[2556] += dqdci; // dwdot[HONO]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[14]; + J[2617] -= dqdci; // dwdot[NO2]/d[CH2CO] + J[2618] += dqdci; // dwdot[HONO]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 507: C2H5O2 + NO <=> C2H5O + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[45]; + k_f = 1400000 * exp(-(-359.799916050375) * invT); + dlnkfdT = (-359.799916050375) * invT2; + // reverse + phi_r = sc[13] * sc[47]; + Kc = exp(-g_RT[13] + g_RT[18] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[45]) + (h_RT[13] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[NO2] + dqdci = -k_r * sc[47]; + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + J[851] -= dqdci; // dwdot[C2H5O2]/d[NO2] + J[853] += dqdci; // dwdot[C2H5O]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[45]; + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1161] -= dqdci; // dwdot[C2H5O2]/d[NO] + J[1163] += dqdci; // dwdot[C2H5O]/d[NO] + // d()/d[C2H5O2] + dqdci = +k_f * sc[18]; + J[2803] += dqdci; // dwdot[NO2]/d[C2H5O2] + J[2808] -= dqdci; // dwdot[NO]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[13]; + J[2927] += dqdci; // dwdot[NO2]/d[C2H5O] + J[2932] -= dqdci; // dwdot[NO]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 508: C2H4 + NO2 <=> C2H3 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[34]; + k_f = 3.1698e-05 * exp(3.7653 * logT - (16010.3917609095) * invT); + dlnkfdT = 3.7653 * invT + (16010.3917609095) * invT2; + // reverse + phi_r = sc[14] * sc[40]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[34]) + (h_RT[14] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[NO2] + dqdci = +k_f * sc[34]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[840] -= dqdci; // dwdot[C2H4]/d[NO2] + J[846] += dqdci; // dwdot[C2H3]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[40]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[902] -= dqdci; // dwdot[C2H4]/d[HONO] + J[908] += dqdci; // dwdot[C2H3]/d[HONO] + // d()/d[C2H4] + dqdci = +k_f * sc[13]; + J[2121] -= dqdci; // dwdot[NO2]/d[C2H4] + J[2122] += dqdci; // dwdot[HONO]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[14]; + J[2493] -= dqdci; // dwdot[NO2]/d[C2H3] + J[2494] += dqdci; // dwdot[HONO]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 509: CH2CO + NO2 <=> HCCO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[42]; + k_f = 3.1698e-05 * exp(3.7653 * logT - (16010.3917609095) * invT); + dlnkfdT = 3.7653 * invT + (16010.3917609095) * invT2; + // reverse + phi_r = sc[14] * sc[49]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[42] - g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[42]) + (h_RT[14] + h_RT[49])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[NO2] + dqdci = +k_f * sc[42]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[848] -= dqdci; // dwdot[CH2CO]/d[NO2] + J[855] += dqdci; // dwdot[HCCO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[49]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[910] -= dqdci; // dwdot[CH2CO]/d[HONO] + J[917] += dqdci; // dwdot[HCCO]/d[HONO] + // d()/d[CH2CO] + dqdci = +k_f * sc[13]; + J[2617] -= dqdci; // dwdot[NO2]/d[CH2CO] + J[2618] += dqdci; // dwdot[HONO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/d[HCCO] + dqdci = -k_r * sc[14]; + J[3051] -= dqdci; // dwdot[NO2]/d[HCCO] + J[3052] += dqdci; // dwdot[HONO]/d[HCCO] + J[3080] -= dqdci; // dwdot[CH2CO]/d[HCCO] + J[3087] += dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 510: CH2O + NO2 <=> HCO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[33]; + k_f = 0.0016 * exp(2.77 * logT - (6909.1648214988) * invT); + dlnkfdT = 2.77 * invT + (6909.1648214988) * invT2; + // reverse + phi_r = sc[14] * sc[32]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[33]) + (h_RT[14] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[NO2] + dqdci = +k_f * sc[33]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[838] += dqdci; // dwdot[HCO]/d[NO2] + J[839] -= dqdci; // dwdot[CH2O]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[32]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[900] += dqdci; // dwdot[HCO]/d[HONO] + J[901] -= dqdci; // dwdot[CH2O]/d[HONO] + // d()/d[HCO] + dqdci = -k_r * sc[14]; + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[1998] += dqdci; // dwdot[HONO]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[13]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2060] += dqdci; // dwdot[HONO]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 511: C2H3 + NO2 <=> CH2CHO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[40]; + k_f = 12000000 * exp(-0.2 * logT); + dlnkfdT = -0.2 * invT; + // reverse + phi_r = sc[18] * sc[41]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[40] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[40]) + (h_RT[18] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[NO2] + dqdci = +k_f * sc[40]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[846] -= dqdci; // dwdot[C2H3]/d[NO2] + J[847] += dqdci; // dwdot[CH2CHO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[41]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1156] -= dqdci; // dwdot[C2H3]/d[NO] + J[1157] += dqdci; // dwdot[CH2CHO]/d[NO] + // d()/d[C2H3] + dqdci = +k_f * sc[13]; + J[2493] -= dqdci; // dwdot[NO2]/d[C2H3] + J[2498] += dqdci; // dwdot[NO]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[18]; + J[2555] -= dqdci; // dwdot[NO2]/d[CH2CHO] + J[2560] += dqdci; // dwdot[NO]/d[CH2CHO] + J[2582] -= dqdci; // dwdot[C2H3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 512: C3H8 + NO2 <=> HONO + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 6.175e-06 * exp(3.83 * logT - (12127.5216458937) * invT); + dlnkfdT = 3.83 * invT + (12127.5216458937) * invT2; + // reverse + phi_r = sc[14] * sc[51]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[857] += dqdci; // dwdot[NC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[51]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[919] += dqdci; // dwdot[NC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[14]; + J[3175] -= dqdci; // dwdot[NO2]/d[NC3H7] + J[3176] += dqdci; // dwdot[HONO]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 513: C3H8 + NO2 <=> HONO + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 0.0001225 * exp(3.5 * logT - (16404.8633052339) * invT); + dlnkfdT = 3.5 * invT + (16404.8633052339) * invT2; + // reverse + phi_r = sc[14] * sc[51]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[857] += dqdci; // dwdot[NC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[51]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[919] += dqdci; // dwdot[NC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[14]; + J[3175] -= dqdci; // dwdot[NO2]/d[NC3H7] + J[3176] += dqdci; // dwdot[HONO]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 514: C3H8 + NO2 <=> HONO + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 4.125e-06 * exp(3.69 * logT - (10617.8716484796) * invT); + dlnkfdT = 3.69 * invT + (10617.8716484796) * invT2; + // reverse + phi_r = sc[14] * sc[55]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[861] += dqdci; // dwdot[IC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[55]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[923] += dqdci; // dwdot[IC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[14]; + J[3423] -= dqdci; // dwdot[NO2]/d[IC3H7] + J[3424] += dqdci; // dwdot[HONO]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 515: C3H8 + NO2 <=> HONO + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 4.5e-05 * exp(3.38 * logT - (14995.8566409806) * invT); + dlnkfdT = 3.38 * invT + (14995.8566409806) * invT2; + // reverse + phi_r = sc[14] * sc[55]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[861] += dqdci; // dwdot[IC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[55]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[923] += dqdci; // dwdot[IC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[14]; + J[3423] -= dqdci; // dwdot[NO2]/d[IC3H7] + J[3424] += dqdci; // dwdot[HONO]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 516: HNO + NC3H7 <=> C3H8 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[51]; + k_f = 150000 * exp(0.76 * logT - (175.119399700042) * invT); + dlnkfdT = 0.76 * invT + (175.119399700042) * invT2; + // reverse + phi_r = sc[18] * sc[50]; + Kc = exp(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[51]) + (h_RT[18] + h_RT[50])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[50] += q; // C3H8 + wdot[51] -= q; // NC3H7 + // d()/d[HNO] + dqdci = +k_f * sc[51]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1104] += dqdci; // dwdot[C3H8]/d[HNO] + J[1105] -= dqdci; // dwdot[NC3H7]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[50]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1166] += dqdci; // dwdot[C3H8]/d[NO] + J[1167] -= dqdci; // dwdot[NC3H7]/d[NO] + // d()/d[C3H8] + dqdci = -k_r * sc[18]; + J[3117] -= dqdci; // dwdot[HNO]/d[C3H8] + J[3118] += dqdci; // dwdot[NO]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] -= dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = +k_f * sc[17]; + J[3179] -= dqdci; // dwdot[HNO]/d[NC3H7] + J[3180] += dqdci; // dwdot[NO]/d[NC3H7] + J[3212] += dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + + // reaction 517: HNO + IC3H7 <=> C3H8 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[55]; + k_f = 150000 * exp(0.76 * logT - (175.119399700042) * invT); + dlnkfdT = 0.76 * invT + (175.119399700042) * invT2; + // reverse + phi_r = sc[18] * sc[50]; + Kc = exp(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[55]) + (h_RT[18] + h_RT[50])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[50] += q; // C3H8 + wdot[55] -= q; // IC3H7 + // d()/d[HNO] + dqdci = +k_f * sc[55]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1104] += dqdci; // dwdot[C3H8]/d[HNO] + J[1109] -= dqdci; // dwdot[IC3H7]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[50]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1166] += dqdci; // dwdot[C3H8]/d[NO] + J[1171] -= dqdci; // dwdot[IC3H7]/d[NO] + // d()/d[C3H8] + dqdci = -k_r * sc[18]; + J[3117] -= dqdci; // dwdot[HNO]/d[C3H8] + J[3118] += dqdci; // dwdot[NO]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] -= dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = +k_f * sc[17]; + J[3427] -= dqdci; // dwdot[HNO]/d[IC3H7] + J[3428] += dqdci; // dwdot[NO]/d[IC3H7] + J[3460] += dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + amrex::Real c_R[61], dcRdT[61], e_RT[61]; + amrex::Real* eh_RT; + if (HP == 1) { + cp_R(c_R, T); + dcvpRdT(dcRdT, T); + eh_RT = &h_RT[0]; + } else { + cv_R(c_R, T); + dcvpRdT(dcRdT, T); + speciesInternalEnergy(e_RT, T); + eh_RT = &e_RT[0]; + } + + amrex::Real cmix = 0.0, ehmix = 0.0, dcmixdT = 0.0, dehmixdT = 0.0; + for (int k = 0; k < 61; ++k) { + cmix += c_R[k] * sc[k]; + dcmixdT += dcRdT[k] * sc[k]; + ehmix += eh_RT[k] * wdot[k]; + dehmixdT += invT * (c_R[k] - eh_RT[k]) * wdot[k] + eh_RT[k] * J[3782 + k]; + } + + amrex::Real cmixinv = 1.0 / cmix; + amrex::Real tmp1 = ehmix * cmixinv; + amrex::Real tmp3 = cmixinv * T; + amrex::Real tmp2 = tmp1 * tmp3; + amrex::Real dehmixdc; + // dTdot/d[X] + for (int k = 0; k < 61; ++k) { + dehmixdc = 0.0; + for (int m = 0; m < 61; ++m) { + dehmixdc += eh_RT[m] * J[k * 62 + m]; + } + J[k * 62 + 61] = tmp2 * c_R[k] - tmp3 * dehmixdc; + } + // dTdot/dT + J[3843] = -tmp1 + tmp2 * dcmixdT - tmp3 * dehmixdT; +#else + amrex::Abort(); +#endif +} + +// compute an approx to the reaction Jacobian (for preconditioning) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +DWDOT_SIMPLIFIED( + amrex::Real* J, const amrex::Real* sc, const amrex::Real* Tp, const int* HP) +{ + amrex::Real c[61]; + + for (int k = 0; k < 61; k++) { + c[k] = 1.e6 * sc[k]; + } + + aJacobian_precond(J, c, *Tp, *HP); + + // dwdot[k]/dT + // dTdot/d[X] + for (int k = 0; k < 61; k++) { + J[3782 + k] *= 1.e-6; + J[k * 62 + 61] *= 1.e6; + } +} + +// compute the reaction Jacobian +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +aJacobian( + amrex::Real* J, const amrex::Real* sc, const amrex::Real T, const int consP) +{ + +#if defined(PELE_COMPILE_AJACOBIAN) || !defined(AMREX_USE_HIP) + for (int i = 0; i < 3844; i++) { + J[i] = 0.0; + } + + amrex::Real wdot[61]; + for (auto& val : wdot) { + val = 0.0; + } + + const amrex::Real invT = 1.0 / T; + const amrex::Real invT2 = invT * invT; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 / T; + amrex::Real refCinv = 1.0 / refC; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int k = 0; k < 61; ++k) { + mixture += sc[k]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[61]; + gibbs(g_RT, T); + + // compute the species enthalpy + amrex::Real h_RT[61]; + speciesEnthalpy(h_RT, T); + + amrex::Real phi_f, k_f, k_r, phi_r, Kc, q, q_nocor, Corr, alpha; + amrex::Real dlnkfdT, dlnk0dT, dlnKcdT, dkrdT, dqdT; + amrex::Real dqdci, dcdc_fac, dqdc[61]; + amrex::Real Pr, fPr, F, k_0, logPr; + amrex::Real logFcent, troe_c, troe_n, troePr_den, troePr, troe; + amrex::Real Fcent1, Fcent2, Fcent3, Fcent; + amrex::Real dlogFdc, dlogFdn, dlogFdcn_fac; + amrex::Real dlogPrdT, dlogfPrdT, dlogFdT, dlogFcentdT, dlogFdlogPr, dlnCorrdT; + const amrex::Real ln10 = log(10.0); + const amrex::Real log10e = 1.0 / log(10.0); + // reaction 10: H + OH (+M) <=> H2O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.57 - 1) * sc[0] + (1.5 - 1) * sc[1] + (13 - 1) * sc[5] + + (0 - 1) * sc[6] + (0.4 - 1) * sc[8]; + // forward + phi_f = sc[2] * sc[4]; + k_f = 25000000 * exp(0.234 * logT - (-57.366699901738) * invT); + dlnkfdT = 0.234 * invT + (-57.366699901738) * invT2; + // pressure-fall-off + k_0 = 4.53e+21 * exp(-1.81 * logT - (247.582599575922) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.81 * invT + (247.582599575922) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.73) * exp(-T / 1e-30); + Fcent2 = 0.73 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1e-30 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[5]; + Kc = refCinv * exp(g_RT[2] + g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[4]) + (h_RT[5]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.57 - 1) * dcdc_fac; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[4] -= dqdci; // dwdot[OH]/d[HE] + J[5] += dqdci; // dwdot[H2O]/d[HE] + // d()/d[H2] + dqdci = (1.5 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[67] += dqdci; // dwdot[H2O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[4]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[2]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = (13 - 1) * dcdc_fac - k_r; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/d[O2] + dqdci = (0 - 1) * dcdc_fac; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + // d()/d[N2] + dqdci = (1 - 1) * dcdc_fac; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[438] -= dqdci; // dwdot[OH]/d[N2] + J[439] += dqdci; // dwdot[H2O]/d[N2] + // d()/d[AR] + dqdci = (0.4 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[500] -= dqdci; // dwdot[OH]/d[AR] + J[501] += dqdci; // dwdot[H2O]/d[AR] + } else { + dqdc[0] = 0.57 * dcdc_fac; + dqdc[1] = 1.5 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[4]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac + k_f * sc[2]; + dqdc[5] = 13 * dcdc_fac - k_r; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.4 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 4] -= dqdc[k]; + J[62 * k + 5] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 13: H2O2 (+M) <=> 2 OH (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.88 - 1) * sc[0] + sc[1] + (9 - 1) * sc[5] + + (1.5 - 1) * sc[6] + (1.5 - 1) * sc[7] + (9.9 - 1) * sc[9] + + (1.86 - 1) * sc[25] + (2.4 - 1) * sc[26]; + // forward + phi_f = sc[9]; + k_f = 2000000000000 * exp(0.9 * logT - (24531.3092413143) * invT); + dlnkfdT = 0.9 * invT + (24531.3092413143) * invT2; + // pressure-fall-off + k_0 = 2.35302e+24 * exp(-2.2929 * logT - (24528.4912279858) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.2929 * invT + (24528.4912279858) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.43) * exp(-T / 1e-30); + Fcent2 = 0.43 * exp(-T / 1e+30); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 1e-30 - Fcent2 / 1e+30); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = (sc[4] * sc[4]); + Kc = refC * exp(-2.000000 * g_RT[4] + g_RT[9]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[9]) + (2.000000 * h_RT[4]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[4] += 2 * q; // OH + wdot[9] -= q; // H2O2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.88 - 1) * dcdc_fac; + J[4] += 2 * dqdci; // dwdot[OH]/d[HE] + J[9] -= dqdci; // dwdot[H2O2]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[66] += 2 * dqdci; // dwdot[OH]/d[H2] + J[71] -= dqdci; // dwdot[H2O2]/d[H2] + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4]; + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + // d()/d[H2O] + dqdci = (9 - 1) * dcdc_fac; + J[314] += 2 * dqdci; // dwdot[OH]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + // d()/d[O2] + dqdci = (1.5 - 1) * dcdc_fac; + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[381] -= dqdci; // dwdot[H2O2]/d[O2] + // d()/d[N2] + dqdci = (1.5 - 1) * dcdc_fac; + J[438] += 2 * dqdci; // dwdot[OH]/d[N2] + J[443] -= dqdci; // dwdot[H2O2]/d[N2] + // d()/d[H2O2] + dqdci = (9.9 - 1) * dcdc_fac + k_f; + J[562] += 2 * dqdci; // dwdot[OH]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + // d()/d[CO2] + dqdci = (1.86 - 1) * dcdc_fac; + J[1554] += 2 * dqdci; // dwdot[OH]/d[CO2] + J[1559] -= dqdci; // dwdot[H2O2]/d[CO2] + // d()/d[CO] + dqdci = (2.4 - 1) * dcdc_fac; + J[1616] += 2 * dqdci; // dwdot[OH]/d[CO] + J[1621] -= dqdci; // dwdot[H2O2]/d[CO] + } else { + dqdc[0] = 0.88 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac - k_r * 2.000000 * sc[4]; + dqdc[5] = 9 * dcdc_fac; + dqdc[6] = 1.5 * dcdc_fac; + dqdc[7] = 1.5 * dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = 9.9 * dcdc_fac + k_f; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 1.86 * dcdc_fac; + dqdc[26] = 2.4 * dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 4] += 2 * dqdc[k]; + J[62 * k + 9] -= dqdc[k]; + } + } + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + + // reaction 26: H + O2 (+M) <=> HO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0 - 1) * sc[0] + sc[1] + (17.6 - 1) * sc[5] + + (0 - 1) * sc[7] + (0 - 1) * sc[8] + (3.25 - 1) * sc[25] + + (4 - 1) * sc[26] + sc[27]; + // forward + phi_f = sc[2] * sc[6]; + k_f = 4660000 * exp(0.44 * logT); + dlnkfdT = 0.44 * invT; + // pressure-fall-off + k_0 = 4.0662e+19 * exp(-1.4 * logT - (-90.8492271943867) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.4 * invT + (-90.8492271943867) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.5) * exp(-T / 1); + Fcent2 = 0.5 * exp(-T / 10000000000); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1 - Fcent2 / 10000000000 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[6]) + (h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0 - 1) * dcdc_fac; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[6] -= dqdci; // dwdot[O2]/d[HE] + J[10] += dqdci; // dwdot[HO2]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[68] -= dqdci; // dwdot[O2]/d[H2] + J[72] += dqdci; // dwdot[HO2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[H2O] + dqdci = (17.6 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[316] -= dqdci; // dwdot[O2]/d[H2O] + J[320] += dqdci; // dwdot[HO2]/d[H2O] + // d()/d[O2] + dqdci = (1 - 1) * dcdc_fac + k_f * sc[2]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + // d()/d[N2] + dqdci = (0 - 1) * dcdc_fac; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[440] -= dqdci; // dwdot[O2]/d[N2] + J[444] += dqdci; // dwdot[HO2]/d[N2] + // d()/d[AR] + dqdci = (0 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[502] -= dqdci; // dwdot[O2]/d[AR] + J[506] += dqdci; // dwdot[HO2]/d[AR] + // d()/d[HO2] + dqdci = -k_r; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/d[CO2] + dqdci = (3.25 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1556] -= dqdci; // dwdot[O2]/d[CO2] + J[1560] += dqdci; // dwdot[HO2]/d[CO2] + // d()/d[CO] + dqdci = (4 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1622] += dqdci; // dwdot[HO2]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1680] -= dqdci; // dwdot[O2]/d[CH4] + J[1684] += dqdci; // dwdot[HO2]/d[CH4] + } else { + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[6]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 17.6 * dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[2]; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac - k_r; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3.25 * dcdc_fac; + dqdc[26] = 4 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 10] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 27: H + O2 (+N2) <=> HO2 (+N2) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[2] * sc[6] * sc[7]; + k_f = 4660000 * exp(0.44 * logT); + dlnkfdT = 0.44 * invT; + // pressure-fall-off + k_0 = 1.91e+20 * exp(-1.5568 * logT - (127.746582781186) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.5568 * invT + (127.746582781186) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.5) * exp(-T / 1); + Fcent2 = 0.5 * exp(-T / 10000000000); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1 - Fcent2 / 10000000000 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[7] * sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[6] + h_RT[7]) + (h_RT[7] + h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H] + dqdci = +k_f * sc[6] * sc[7]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[7]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + // d()/d[N2] + dqdci = (1 - 1) * dcdc_fac + k_f * sc[2] * sc[6] - k_r * sc[10]; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[440] -= dqdci; // dwdot[O2]/d[N2] + J[444] += dqdci; // dwdot[HO2]/d[N2] + // d()/d[HO2] + dqdci = -k_r * sc[7]; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[6] * sc[7]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[2] * sc[7]; + dqdc[7] = dcdc_fac + k_f * sc[2] * sc[6] - k_r * sc[10]; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac - k_r * sc[7]; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 10] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 28: H + O2 (+HE) <=> HO2 (+HE) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[0] * sc[2] * sc[6]; + k_f = 4660000 * exp(0.44 * logT); + dlnkfdT = 0.44 * invT; + // pressure-fall-off + k_0 = 1.216e+19 * exp(-1.23 * logT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.23 * invT; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.67) * exp(-T / 1e-30); + Fcent2 = 0.67 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1e-30 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[0] * sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[0] + h_RT[2] + h_RT[6]) + (h_RT[0] + h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (1 - 1) * dcdc_fac + k_f * sc[2] * sc[6] - k_r * sc[10]; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[6] -= dqdci; // dwdot[O2]/d[HE] + J[10] += dqdci; // dwdot[HO2]/d[HE] + // d()/d[H] + dqdci = +k_f * sc[0] * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[O2] + dqdci = +k_f * sc[0] * sc[2]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[0]; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + } else { + dqdc[0] = dcdc_fac + k_f * sc[2] * sc[6] - k_r * sc[10]; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[0] * sc[6]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[0] * sc[2]; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac - k_r * sc[0]; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 10] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 34: CH3 + H (+M) <=> CH4 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + (2.86 - 1) * sc[1] + + (8.57 - 1) * sc[5] + (1.43 - 1) * sc[7] + (2.86 - 1) * sc[25] + + (2.14 - 1) * sc[26] + (2.86 - 1) * sc[27] + (4.29 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[28]; + k_f = 69300000 * exp(0.18 * logT); + dlnkfdT = 0.18 * invT; + // pressure-fall-off + k_0 = 1.134e+31 * exp(-4.115 * logT - (1126.19889807096) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -4.115 * invT + (1126.19889807096) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.7) * exp(-T / 10063); + Fcent2 = 0.7 * exp(-T / 456.1); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 10063 - Fcent2 / 456.1); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[27]; + Kc = refCinv * exp(g_RT[2] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[28]) + (h_RT[27]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.7 - 1) * dcdc_fac; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[27] += dqdci; // dwdot[CH4]/d[HE] + J[28] -= dqdci; // dwdot[CH3]/d[HE] + // d()/d[H2] + dqdci = (2.86 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[89] += dqdci; // dwdot[CH4]/d[H2] + J[90] -= dqdci; // dwdot[CH3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[28]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[151] += dqdci; // dwdot[CH4]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + // d()/d[H2O] + dqdci = (8.57 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[337] += dqdci; // dwdot[CH4]/d[H2O] + J[338] -= dqdci; // dwdot[CH3]/d[H2O] + // d()/d[N2] + dqdci = (1.43 - 1) * dcdc_fac; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[461] += dqdci; // dwdot[CH4]/d[N2] + J[462] -= dqdci; // dwdot[CH3]/d[N2] + // d()/d[CO2] + dqdci = (2.86 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1577] += dqdci; // dwdot[CH4]/d[CO2] + J[1578] -= dqdci; // dwdot[CH3]/d[CO2] + // d()/d[CO] + dqdci = (2.14 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1639] += dqdci; // dwdot[CH4]/d[CO] + J[1640] -= dqdci; // dwdot[CH3]/d[CO] + // d()/d[CH4] + dqdci = (2.86 - 1) * dcdc_fac - k_r; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[2]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/d[C2H6] + dqdci = (4.29 - 1) * dcdc_fac; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2445] += dqdci; // dwdot[CH4]/d[C2H6] + J[2446] -= dqdci; // dwdot[CH3]/d[C2H6] + } else { + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2.86 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[28]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 8.57 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = 1.43 * dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2.86 * dcdc_fac; + dqdc[26] = 2.14 * dcdc_fac; + dqdc[27] = 2.86 * dcdc_fac - k_r; + dqdc[28] = dcdc_fac + k_f * sc[2]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 4.29 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 27] += dqdc[k]; + J[62 * k + 28] -= dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 42: CH2 + H (+M) <=> CH3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (6 - 1) * sc[5] + (0.7 - 1) * sc[8] + sc[25] + + (1.5 - 1) * sc[26] + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[31]; + k_f = 600000000; + dlnkfdT = 0.0; + // pressure-fall-off + k_0 = 1.04e+26 * exp(-2.76 * logT - (805.146665287552) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.76 * invT + (805.146665287552) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.562) * exp(-T / 91); + Fcent2 = 0.562 * exp(-T / 5836); + Fcent3 = exp(-8552 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 91 - Fcent2 / 5836 + Fcent3 * 8552 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28]; + Kc = refCinv * exp(g_RT[2] - g_RT[28] + g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[31]) + (h_RT[28]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[31] -= q; // CH2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[90] += dqdci; // dwdot[CH3]/d[H2] + J[93] -= dqdci; // dwdot[CH2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[31]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[338] += dqdci; // dwdot[CH3]/d[H2O] + J[341] -= dqdci; // dwdot[CH2]/d[H2O] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[524] += dqdci; // dwdot[CH3]/d[AR] + J[527] -= dqdci; // dwdot[CH2]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1581] -= dqdci; // dwdot[CH2]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1643] -= dqdci; // dwdot[CH2]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + J[1705] -= dqdci; // dwdot[CH2]/d[CH4] + // d()/d[CH3] + dqdci = -k_r; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[2]; + J[1924] -= dqdci; // dwdot[H]/d[CH2] + J[1950] += dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2446] += dqdci; // dwdot[CH3]/d[C2H6] + J[2449] -= dqdci; // dwdot[CH2]/d[C2H6] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[31]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac - k_r; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac + k_f * sc[2]; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 28] += dqdc[k]; + J[62 * k + 31] -= dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 51: CH3 + O2 (+M) <=> CH3O2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[6] * sc[28]; + k_f = 7812 * exp(0.9 * logT); + dlnkfdT = 0.9 * invT; + // pressure-fall-off + k_0 = 6.85e+24 * exp(-3 * logT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3 * invT; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.6) * exp(-T / 1000); + Fcent2 = 0.6 * exp(-T / 70); + Fcent3 = exp(-1700 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 1000 - Fcent2 / 70 + Fcent3 * 1700 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[29]; + Kc = refCinv * exp(g_RT[6] + g_RT[28] - g_RT[29]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[28]) + (h_RT[29]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[6] -= q; // O2 + wdot[28] -= q; // CH3 + wdot[29] += q; // CH3O2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[O2] + dqdci = +k_f * sc[28]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + J[401] += dqdci; // dwdot[CH3O2]/d[O2] + // d()/d[CH3] + dqdci = +k_f * sc[6]; + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1765] += dqdci; // dwdot[CH3O2]/d[CH3] + // d()/d[CH3O2] + dqdci = -k_r; + J[1804] -= dqdci; // dwdot[O2]/d[CH3O2] + J[1826] -= dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac + k_f * sc[28]; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac + k_f * sc[6]; + dqdc[29] = dcdc_fac - k_r; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 6] -= dqdc[k]; + J[62 * k + 28] -= dqdc[k]; + J[62 * k + 29] += dqdc[k]; + } + } + J[3788] -= dqdT; // dwdot[O2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + + // reaction 76: CH3O2H (+M) <=> CH3O + OH (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[30]; + k_f = 4.04972e+19 * exp(-1.153 * logT - (22267.5890701917) * invT); + dlnkfdT = -1.153 * invT + (22267.5890701917) * invT2; + // pressure-fall-off + k_0 = 3.80285e+42 * exp(-7.502 * logT - (23528.4487480321) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -7.502 * invT + (23528.4487480321) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.8375) * exp(-T / 36562); + Fcent2 = 0.8375 * exp(-T / 498.8); + Fcent3 = exp(-9990 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 36562 - Fcent2 / 498.8 + Fcent3 * 9990 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[4] * sc[35]; + Kc = refC * exp(-g_RT[4] + g_RT[30] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[30]) + (h_RT[4] + h_RT[35]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[4] += q; // OH + wdot[30] -= q; // CH3O2H + wdot[35] += q; // CH3O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[CH3O2H] + dqdci = +k_f; + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1895] += dqdci; // dwdot[CH3O]/d[CH3O2H] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2200] -= dqdci; // dwdot[CH3O2H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac - k_r * sc[35]; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac + k_f; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac - k_r * sc[4]; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 4] += dqdc[k]; + J[62 * k + 30] -= dqdc[k]; + J[62 * k + 35] += dqdc[k]; + } + } + J[3786] += dqdT; // dwdot[OH]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 83: CH3OH (+M) <=> CH3 + OH (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[37]; + k_f = 2.084e+18 * exp(-0.615 * logT - (46567.9721835682) * invT); + dlnkfdT = -0.615 * invT + (46567.9721835682) * invT2; + // pressure-fall-off + k_0 = 1.5e+43 * exp(-6.995 * logT - (49311.3081588693) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -6.995 * invT + (49311.3081588693) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.7656) * exp(-T / 59.51); + Fcent2 = 0.7656 * exp(-T / 1910); + Fcent3 = exp(-9374 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 59.51 - Fcent2 / 1910 + Fcent3 * 9374 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[4] * sc[28]; + Kc = refC * exp(-g_RT[4] - g_RT[28] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[37]) + (h_RT[4] + h_RT[28]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[4] += q; // OH + wdot[28] += q; // CH3 + wdot[37] -= q; // CH3OH + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[OH] + dqdci = -k_r * sc[28]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[4]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1773] -= dqdci; // dwdot[CH3OH]/d[CH3] + // d()/d[CH3OH] + dqdci = +k_f; + J[2298] += dqdci; // dwdot[OH]/d[CH3OH] + J[2322] += dqdci; // dwdot[CH3]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac - k_r * sc[28]; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[4]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac + k_f; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 4] += dqdc[k]; + J[62 * k + 28] += dqdc[k]; + J[62 * k + 37] -= dqdc[k]; + } + } + J[3786] += dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 84: CH3OH (+M) <=> CH2OH + H (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[37]; + k_f = 0.007896 * exp(5.038 * logT - (42505.4033971936) * invT); + dlnkfdT = 5.038 * invT + (42505.4033971936) * invT2; + // pressure-fall-off + k_0 = 3.39e+42 * exp(-7.244 * logT - (52953.4897426307) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -7.244 * invT + (52953.4897426307) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.6843) * exp(-T / 41493); + Fcent2 = 0.6843 * exp(-T / 37049); + Fcent3 = exp(-3980 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 41493 - Fcent2 / 37049 + Fcent3 * 3980 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[2] * sc[44]; + Kc = refC * exp(-g_RT[2] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[37]) + (h_RT[2] + h_RT[44]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] += q; // H + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[44]; + J[126] += dqdci; // dwdot[H]/d[H] + J[161] -= dqdci; // dwdot[CH3OH]/d[H] + J[168] += dqdci; // dwdot[CH2OH]/d[H] + // d()/d[CH3OH] + dqdci = +k_f; + J[2296] += dqdci; // dwdot[H]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[2]; + J[2730] += dqdci; // dwdot[H]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac - k_r * sc[44]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac + k_f; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac - k_r * sc[2]; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 37] -= dqdc[k]; + J[62 * k + 44] += dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 113: H + HCO (+M) <=> CH2O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[2] * sc[32]; + k_f = 1090000 * exp(0.48 * logT - (-130.836333109227) * invT); + dlnkfdT = 0.48 * invT + (-130.836333109227) * invT2; + // pressure-fall-off + k_0 = 1.35e+24 * exp(-2.57 * logT - (717.083748771726) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.57 * invT + (717.083748771726) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.7824) * exp(-T / 271); + Fcent2 = 0.7824 * exp(-T / 2755); + Fcent3 = exp(-6570 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 271 - Fcent2 / 2755 + Fcent3 * 6570 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[33]; + Kc = refCinv * exp(g_RT[2] + g_RT[32] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[32]) + (h_RT[33]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[32] -= q; // HCO + wdot[33] += q; // CH2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H] + dqdci = +k_f * sc[32]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[HCO] + dqdci = +k_f * sc[2]; + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r; + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2078] -= dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[32]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac + k_f * sc[2]; + dqdc[33] = dcdc_fac - k_r; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 32] -= dqdc[k]; + J[62 * k + 33] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 114: CO + H2 (+M) <=> CH2O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[1] * sc[26]; + k_f = 43 * exp(1.5 * logT - (40056.0465980557) * invT); + dlnkfdT = 1.5 * invT + (40056.0465980557) * invT2; + // pressure-fall-off + k_0 = 5.07e+27 * exp(-3.42 * logT - (42445.3193272965) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3.42 * invT + (42445.3193272965) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.932) * exp(-T / 197); + Fcent2 = 0.932 * exp(-T / 1540); + Fcent3 = exp(-10300 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 197 - Fcent2 / 1540 + Fcent3 * 10300 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[33]; + Kc = refCinv * exp(g_RT[1] + g_RT[26] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[26]) + (h_RT[33]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[1] -= q; // H2 + wdot[26] -= q; // CO + wdot[33] += q; // CH2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H2] + dqdci = +k_f * sc[26]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[88] -= dqdci; // dwdot[CO]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + // d()/d[CO] + dqdci = +k_f * sc[1]; + J[1613] -= dqdci; // dwdot[H2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + // d()/d[CH2O] + dqdci = -k_r; + J[2047] -= dqdci; // dwdot[H2]/d[CH2O] + J[2072] -= dqdci; // dwdot[CO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac + k_f * sc[26]; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac + k_f * sc[1]; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac - k_r; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 1] -= dqdc[k]; + J[62 * k + 26] -= dqdc[k]; + J[62 * k + 33] += dqdc[k]; + } + } + J[3783] -= dqdT; // dwdot[H2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 135: CH2OH (+M) <=> CH2O + H (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.67 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.85 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (2.5 - 1) * sc[33] + (3 - 1) * sc[39]; + // forward + phi_f = sc[44]; + k_f = 56692000000 * exp(0.811 * logT - (19919.8317158798) * invT); + dlnkfdT = 0.811 * invT + (19919.8317158798) * invT2; + // pressure-fall-off + k_0 = 2.6923e+21 * exp(-1.99 * logT - (12077.1999793133) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -1.99 * invT + (12077.1999793133) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.844) * exp(-T / 900); + Fcent2 = 0.844 * exp(-T / 1); + Fcent3 = exp(-3315 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 900 - Fcent2 / 1 + Fcent3 * 3315 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[2] * sc[33]; + Kc = refC * exp(-g_RT[2] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[44]) + (h_RT[2] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] += q; // H + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.67 - 1) * dcdc_fac; + J[2] += dqdci; // dwdot[H]/d[HE] + J[33] += dqdci; // dwdot[CH2O]/d[HE] + J[44] -= dqdci; // dwdot[CH2OH]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] += dqdci; // dwdot[H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + J[106] -= dqdci; // dwdot[CH2OH]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[33]; + J[126] += dqdci; // dwdot[H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + J[168] -= dqdci; // dwdot[CH2OH]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] += dqdci; // dwdot[H]/d[H2O] + J[343] += dqdci; // dwdot[CH2O]/d[H2O] + J[354] -= dqdci; // dwdot[CH2OH]/d[H2O] + // d()/d[O2] + dqdci = (1 - 1) * dcdc_fac; + J[374] += dqdci; // dwdot[H]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[416] -= dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[AR] + dqdci = (0.85 - 1) * dcdc_fac; + J[498] += dqdci; // dwdot[H]/d[AR] + J[529] += dqdci; // dwdot[CH2O]/d[AR] + J[540] -= dqdci; // dwdot[CH2OH]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1583] += dqdci; // dwdot[CH2O]/d[CO2] + J[1594] -= dqdci; // dwdot[CH2OH]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + J[1656] -= dqdci; // dwdot[CH2OH]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] += dqdci; // dwdot[H]/d[CH4] + J[1707] += dqdci; // dwdot[CH2O]/d[CH4] + J[1718] -= dqdci; // dwdot[CH2OH]/d[CH4] + // d()/d[CH2O] + dqdci = (2.5 - 1) * dcdc_fac - k_r * sc[2]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2420] += dqdci; // dwdot[H]/d[C2H6] + J[2451] += dqdci; // dwdot[CH2O]/d[C2H6] + J[2462] -= dqdci; // dwdot[CH2OH]/d[C2H6] + // d()/d[CH2OH] + dqdci = +k_f; + J[2730] += dqdci; // dwdot[H]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + } else { + dqdc[0] = 0.67 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac - k_r * sc[33]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.85 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = 2.5 * dcdc_fac - k_r * sc[2]; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac + k_f; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 33] += dqdc[k]; + J[62 * k + 44] -= dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 136: CH3O (+M) <=> CH2O + H (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.67 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.85 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[35]; + k_f = 11300000000 * exp(1.21 * logT - (12119.9230742401) * invT); + dlnkfdT = 1.21 * invT + (12119.9230742401) * invT2; + // pressure-fall-off + k_0 = 6.022e+16 * exp(-0.547 * logT - (9069.92686279769) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -0.547 * invT + (9069.92686279769) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.341) * exp(-T / 28); + Fcent2 = 0.341 * exp(-T / 1000); + Fcent3 = exp(-2339 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 28 - Fcent2 / 1000 + Fcent3 * 2339 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[2] * sc[33]; + Kc = refC * exp(-g_RT[2] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35]) + (h_RT[2] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] += q; // H + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.67 - 1) * dcdc_fac; + J[2] += dqdci; // dwdot[H]/d[HE] + J[33] += dqdci; // dwdot[CH2O]/d[HE] + J[35] -= dqdci; // dwdot[CH3O]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] += dqdci; // dwdot[H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + J[97] -= dqdci; // dwdot[CH3O]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[33]; + J[126] += dqdci; // dwdot[H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + J[159] -= dqdci; // dwdot[CH3O]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] += dqdci; // dwdot[H]/d[H2O] + J[343] += dqdci; // dwdot[CH2O]/d[H2O] + J[345] -= dqdci; // dwdot[CH3O]/d[H2O] + // d()/d[O2] + dqdci = (1 - 1) * dcdc_fac; + J[374] += dqdci; // dwdot[H]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[407] -= dqdci; // dwdot[CH3O]/d[O2] + // d()/d[AR] + dqdci = (0.85 - 1) * dcdc_fac; + J[498] += dqdci; // dwdot[H]/d[AR] + J[529] += dqdci; // dwdot[CH2O]/d[AR] + J[531] -= dqdci; // dwdot[CH3O]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1583] += dqdci; // dwdot[CH2O]/d[CO2] + J[1585] -= dqdci; // dwdot[CH3O]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + J[1647] -= dqdci; // dwdot[CH3O]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] += dqdci; // dwdot[H]/d[CH4] + J[1707] += dqdci; // dwdot[CH2O]/d[CH4] + J[1709] -= dqdci; // dwdot[CH3O]/d[CH4] + // d()/d[CH2O] + dqdci = -k_r * sc[2]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f; + J[2172] += dqdci; // dwdot[H]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2420] += dqdci; // dwdot[H]/d[C2H6] + J[2451] += dqdci; // dwdot[CH2O]/d[C2H6] + J[2453] -= dqdci; // dwdot[CH3O]/d[C2H6] + } else { + dqdc[0] = 0.67 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac - k_r * sc[33]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.85 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac - k_r * sc[2]; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac + k_f; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 33] += dqdc[k]; + J[62 * k + 35] -= dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 137: C2H5 + H (+M) <=> C2H6 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[38]; + k_f = 521000000000 * exp(-0.99 * logT - (795.082331971457) * invT); + dlnkfdT = -0.99 * invT + (795.082331971457) * invT2; + // pressure-fall-off + k_0 = 1.99e+41 * exp(-7.08 * logT - (3364.00341090455) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -7.08 * invT + (3364.00341090455) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.842) * exp(-T / 125); + Fcent2 = 0.842 * exp(-T / 2219); + Fcent3 = exp(-6882 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 125 - Fcent2 / 2219 + Fcent3 * 6882 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[39]; + Kc = refCinv * exp(g_RT[2] + g_RT[38] - g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[38]) + (h_RT[39]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.7 - 1) * dcdc_fac; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[38] -= dqdci; // dwdot[C2H5]/d[HE] + J[39] += dqdci; // dwdot[C2H6]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[100] -= dqdci; // dwdot[C2H5]/d[H2] + J[101] += dqdci; // dwdot[C2H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[38]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[162] -= dqdci; // dwdot[C2H5]/d[H] + J[163] += dqdci; // dwdot[C2H6]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[348] -= dqdci; // dwdot[C2H5]/d[H2O] + J[349] += dqdci; // dwdot[C2H6]/d[H2O] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[534] -= dqdci; // dwdot[C2H5]/d[AR] + J[535] += dqdci; // dwdot[C2H6]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1588] -= dqdci; // dwdot[C2H5]/d[CO2] + J[1589] += dqdci; // dwdot[C2H6]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1650] -= dqdci; // dwdot[C2H5]/d[CO] + J[1651] += dqdci; // dwdot[C2H6]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1712] -= dqdci; // dwdot[C2H5]/d[CH4] + J[1713] += dqdci; // dwdot[C2H6]/d[CH4] + // d()/d[C2H5] + dqdci = +k_f * sc[2]; + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac - k_r; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + } else { + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[38]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac + k_f * sc[2]; + dqdc[39] = 3 * dcdc_fac - k_r; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 38] -= dqdc[k]; + J[62 * k + 39] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + + // reaction 138: 2 CH3 (+M) <=> C2H6 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (5 - 1) * sc[5] + (3 - 1) * sc[25] + sc[26]; + // forward + phi_f = (sc[28] * sc[28]); + k_f = 235000000 * exp(-0.337 * logT - (-2.48639354574112) * invT); + dlnkfdT = -0.337 * invT + (-2.48639354574112) * invT2; + // pressure-fall-off + k_0 = 8.054e+31 * exp(-3.75 * logT - (493.957479153913) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3.75 * invT + (493.957479153913) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0) * exp(-T / 570); + Fcent2 = 0 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 570 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[39]; + Kc = refCinv * exp(2.000000 * g_RT[28] - g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[28]) + (h_RT[39]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] -= 2 * q; // CH3 + wdot[39] += q; // C2H6 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H2O] + dqdci = (5 - 1) * dcdc_fac; + J[338] += -2 * dqdci; // dwdot[CH3]/d[H2O] + J[349] += dqdci; // dwdot[C2H6]/d[H2O] + // d()/d[CO2] + dqdci = (3 - 1) * dcdc_fac; + J[1578] += -2 * dqdci; // dwdot[CH3]/d[CO2] + J[1589] += dqdci; // dwdot[C2H6]/d[CO2] + // d()/d[CO] + dqdci = (2 - 1) * dcdc_fac; + J[1640] += -2 * dqdci; // dwdot[CH3]/d[CO] + J[1651] += dqdci; // dwdot[C2H6]/d[CO] + // d()/d[CH3] + dqdci = +k_f * 2.000000 * sc[28]; + J[1764] += -2 * dqdci; // dwdot[CH3]/d[CH3] + J[1775] += dqdci; // dwdot[C2H6]/d[CH3] + // d()/d[C2H6] + dqdci = -k_r; + J[2446] += -2 * dqdci; // dwdot[CH3]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 5 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3 * dcdc_fac; + dqdc[26] = 2 * dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac + k_f * 2.000000 * sc[28]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac - k_r; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += -2 * dqdc[k]; + J[62 * k + 39] += dqdc[k]; + } + } + J[3810] += -2 * dqdT; // dwdot[CH3]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + + // reaction 150: C2H4 + H (+M) <=> C2H5 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.5 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[34]; + k_f = 956.9 * exp(1.463 * logT - (681.858582165395) * invT); + dlnkfdT = 1.463 * invT + (681.858582165395) * invT2; + // pressure-fall-off + k_0 = 1.419e+39 * exp(-6.642 * logT - (2903.05694502743) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -6.642 * invT + (2903.05694502743) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. + 0.569) * exp(-T / 299); + Fcent2 = -0.569 * exp(-T / -9147); + Fcent3 = exp(-152.4 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 299 - Fcent2 / -9147 + Fcent3 * 152.4 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[38]; + Kc = refCinv * exp(g_RT[2] + g_RT[34] - g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[34]) + (h_RT[38]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.5 - 1) * dcdc_fac; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[34] -= dqdci; // dwdot[C2H4]/d[HE] + J[38] += dqdci; // dwdot[C2H5]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[96] -= dqdci; // dwdot[C2H4]/d[H2] + J[100] += dqdci; // dwdot[C2H5]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[34]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[344] -= dqdci; // dwdot[C2H4]/d[H2O] + J[348] += dqdci; // dwdot[C2H5]/d[H2O] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[530] -= dqdci; // dwdot[C2H4]/d[AR] + J[534] += dqdci; // dwdot[C2H5]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1584] -= dqdci; // dwdot[C2H4]/d[CO2] + J[1588] += dqdci; // dwdot[C2H5]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1646] -= dqdci; // dwdot[C2H4]/d[CO] + J[1650] += dqdci; // dwdot[C2H5]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1708] -= dqdci; // dwdot[C2H4]/d[CH4] + J[1712] += dqdci; // dwdot[C2H5]/d[CH4] + // d()/d[C2H4] + dqdci = +k_f * sc[2]; + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r; + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2452] -= dqdci; // dwdot[C2H4]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + } else { + dqdc[0] = 0.5 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[34]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac + k_f * sc[2]; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac - k_r; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 34] -= dqdc[k]; + J[62 * k + 38] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + + // reaction 198: C2H2 + H (+M) <=> C2H3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (1.4 - 1) * sc[7] + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[43]; + k_f = 17100 * exp(1.266 * logT - (1363.21394766499) * invT); + dlnkfdT = 1.266 * invT + (1363.21394766499) * invT2; + // pressure-fall-off + k_0 = 6.346e+31 * exp(-4.664 * logT - (1902.15899674184) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -4.664 * invT + (1902.15899674184) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.788) * exp(-T / -10200); + Fcent2 = 0.788 * exp(-T / 1e-30); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / -10200 - Fcent2 / 1e-30); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[40]; + Kc = refCinv * exp(g_RT[2] - g_RT[40] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[43]) + (h_RT[40]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[40] += q; // C2H3 + wdot[43] -= q; // C2H2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.7 - 1) * dcdc_fac; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[40] += dqdci; // dwdot[C2H3]/d[HE] + J[43] -= dqdci; // dwdot[C2H2]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[102] += dqdci; // dwdot[C2H3]/d[H2] + J[105] -= dqdci; // dwdot[C2H2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[43]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[164] += dqdci; // dwdot[C2H3]/d[H] + J[167] -= dqdci; // dwdot[C2H2]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[350] += dqdci; // dwdot[C2H3]/d[H2O] + J[353] -= dqdci; // dwdot[C2H2]/d[H2O] + // d()/d[N2] + dqdci = (1.4 - 1) * dcdc_fac; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[474] += dqdci; // dwdot[C2H3]/d[N2] + J[477] -= dqdci; // dwdot[C2H2]/d[N2] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[536] += dqdci; // dwdot[C2H3]/d[AR] + J[539] -= dqdci; // dwdot[C2H2]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1590] += dqdci; // dwdot[C2H3]/d[CO2] + J[1593] -= dqdci; // dwdot[C2H2]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1652] += dqdci; // dwdot[C2H3]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1714] += dqdci; // dwdot[C2H3]/d[CH4] + J[1717] -= dqdci; // dwdot[C2H2]/d[CH4] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2458] += dqdci; // dwdot[C2H3]/d[C2H6] + J[2461] -= dqdci; // dwdot[C2H2]/d[C2H6] + // d()/d[C2H3] + dqdci = -k_r; + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] -= dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = +k_f * sc[2]; + J[2668] -= dqdci; // dwdot[H]/d[C2H2] + J[2706] += dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + } else { + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[43]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = 1.4 * dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac - k_r; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac + k_f * sc[2]; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 40] += dqdc[k]; + J[62 * k + 43] -= dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 226: CH3CHO (+M) <=> CH3 + HCO (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[48]; + k_f = 2.72e+22 * exp(-1.74 * logT - (43455.2751755666) * invT); + dlnkfdT = -1.74 * invT + (43455.2751755666) * invT2; + // pressure-fall-off + k_0 = 1.144e+59 * exp(-11.3 * logT - (48264.7684589952) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -11.3 * invT + (48264.7684589952) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.183) * exp(-T / 462); + Fcent2 = 0.183 * exp(-T / 167730); + Fcent3 = exp(-1580000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 462 - Fcent2 / 167730 + Fcent3 * 1580000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28] * sc[32]; + Kc = refC * exp(-g_RT[28] - g_RT[32] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[48]) + (h_RT[28] + h_RT[32]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] += q; // CH3 + wdot[32] += q; // HCO + wdot[48] -= q; // CH3CHO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[CH3] + dqdci = -k_r * sc[32]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1784] -= dqdci; // dwdot[CH3CHO]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[28]; + J[2012] += dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2032] -= dqdci; // dwdot[CH3CHO]/d[HCO] + // d()/d[CH3CHO] + dqdci = +k_f; + J[3004] += dqdci; // dwdot[CH3]/d[CH3CHO] + J[3008] += dqdci; // dwdot[HCO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[32]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac - k_r * sc[28]; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac + k_f; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += dqdc[k]; + J[62 * k + 32] += dqdc[k]; + J[62 * k + 48] -= dqdc[k]; + } + } + J[3810] += dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 245: CH2 + CO (+M) <=> CH2CO (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (6 - 1) * sc[5] + + (0.7 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[26] * sc[31]; + k_f = 810000 * exp(0.5 * logT - (2269.50716277929) * invT); + dlnkfdT = 0.5 * invT + (2269.50716277929) * invT2; + // pressure-fall-off + k_0 = 2.69e+33 * exp(-5.11 * logT - (3570.32224388449) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -5.11 * invT + (3570.32224388449) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.5907) * exp(-T / 275); + Fcent2 = 0.5907 * exp(-T / 1226); + Fcent3 = exp(-5185 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 275 - Fcent2 / 1226 + Fcent3 * 5185 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[42]; + Kc = refCinv * exp(g_RT[26] + g_RT[31] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[26] + h_RT[31]) + (h_RT[42]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[26] -= q; // CO + wdot[31] -= q; // CH2 + wdot[42] += q; // CH2CO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.7 - 1) * dcdc_fac; + J[26] -= dqdci; // dwdot[CO]/d[HE] + J[31] -= dqdci; // dwdot[CH2]/d[HE] + J[42] += dqdci; // dwdot[CH2CO]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[88] -= dqdci; // dwdot[CO]/d[H2] + J[93] -= dqdci; // dwdot[CH2]/d[H2] + J[104] += dqdci; // dwdot[CH2CO]/d[H2] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[336] -= dqdci; // dwdot[CO]/d[H2O] + J[341] -= dqdci; // dwdot[CH2]/d[H2O] + J[352] += dqdci; // dwdot[CH2CO]/d[H2O] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[522] -= dqdci; // dwdot[CO]/d[AR] + J[527] -= dqdci; // dwdot[CH2]/d[AR] + J[538] += dqdci; // dwdot[CH2CO]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + J[1581] -= dqdci; // dwdot[CH2]/d[CO2] + J[1592] += dqdci; // dwdot[CH2CO]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac + k_f * sc[31]; + J[1638] -= dqdci; // dwdot[CO]/d[CO] + J[1643] -= dqdci; // dwdot[CH2]/d[CO] + J[1654] += dqdci; // dwdot[CH2CO]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1700] -= dqdci; // dwdot[CO]/d[CH4] + J[1705] -= dqdci; // dwdot[CH2]/d[CH4] + J[1716] += dqdci; // dwdot[CH2CO]/d[CH4] + // d()/d[CH2] + dqdci = +k_f * sc[26]; + J[1948] -= dqdci; // dwdot[CO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1964] += dqdci; // dwdot[CH2CO]/d[CH2] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2444] -= dqdci; // dwdot[CO]/d[C2H6] + J[2449] -= dqdci; // dwdot[CH2]/d[C2H6] + J[2460] += dqdci; // dwdot[CH2CO]/d[C2H6] + // d()/d[CH2CO] + dqdci = -k_r; + J[2630] -= dqdci; // dwdot[CO]/d[CH2CO] + J[2635] -= dqdci; // dwdot[CH2]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + } else { + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac + k_f * sc[31]; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac + k_f * sc[26]; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac - k_r; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 26] -= dqdc[k]; + J[62 * k + 31] -= dqdc[k]; + J[62 * k + 42] += dqdc[k]; + } + } + J[3808] -= dqdT; // dwdot[CO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 270: C2H5O (+M) <=> CH2O + CH3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[47]; + k_f = 63000000000 * exp(0.93 * logT - (8603.9985519291) * invT); + dlnkfdT = 0.93 * invT + (8603.9985519291) * invT2; + // pressure-fall-off + k_0 = 4.7e+25 * exp(-3 * logT - (8319.17791908363) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3 * invT + (8319.17791908363) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.426) * exp(-T / 0.3); + Fcent2 = 0.426 * exp(-T / 2278); + Fcent3 = exp(-100000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 0.3 - Fcent2 / 2278 + Fcent3 * 100000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28] * sc[33]; + Kc = refC * exp(-g_RT[28] - g_RT[33] + g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[47]) + (h_RT[28] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] += q; // CH3 + wdot[33] += q; // CH2O + wdot[47] -= q; // C2H5O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[CH3] + dqdci = -k_r * sc[33]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1783] -= dqdci; // dwdot[C2H5O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[28]; + J[2074] += dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2093] -= dqdci; // dwdot[C2H5O]/d[CH2O] + // d()/d[C2H5O] + dqdci = +k_f; + J[2942] += dqdci; // dwdot[CH3]/d[C2H5O] + J[2947] += dqdci; // dwdot[CH2O]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[33]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac - k_r * sc[28]; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac + k_f; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += dqdc[k]; + J[62 * k + 33] += dqdc[k]; + J[62 * k + 47] -= dqdc[k]; + } + } + J[3810] += dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + + // reaction 273: C3H8 (+M) <=> C2H5 + CH3 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + (3 - 1) * sc[1] + (9 - 1) * sc[5] + + (1.5 - 1) * sc[7] + (2.9 - 1) * sc[25] + (2.2 - 1) * sc[26] + + (2.9 - 1) * sc[27] + (4.3 - 1) * sc[39]; + // forward + phi_f = sc[50]; + k_f = 1.29e+37 * exp(-5.84 * logT - (49003.2389160636) * invT); + dlnkfdT = -5.84 * invT + (49003.2389160636) * invT2; + // pressure-fall-off + k_0 = 5.64e+74 * exp(-15.74 * logT - (49674.5299482471) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -15.74 * invT + (49674.5299482471) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.31) * exp(-T / 50); + Fcent2 = 0.31 * exp(-T / 3000); + Fcent3 = exp(-9000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 50 - Fcent2 / 3000 + Fcent3 * 9000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[28] * sc[38]; + Kc = refC * exp(-g_RT[28] - g_RT[38] + g_RT[50]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[50]) + (h_RT[28] + h_RT[38]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[28] += q; // CH3 + wdot[38] += q; // C2H5 + wdot[50] -= q; // C3H8 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.7 - 1) * dcdc_fac; + J[28] += dqdci; // dwdot[CH3]/d[HE] + J[38] += dqdci; // dwdot[C2H5]/d[HE] + J[50] -= dqdci; // dwdot[C3H8]/d[HE] + // d()/d[H2] + dqdci = (3 - 1) * dcdc_fac; + J[90] += dqdci; // dwdot[CH3]/d[H2] + J[100] += dqdci; // dwdot[C2H5]/d[H2] + J[112] -= dqdci; // dwdot[C3H8]/d[H2] + // d()/d[H2O] + dqdci = (9 - 1) * dcdc_fac; + J[338] += dqdci; // dwdot[CH3]/d[H2O] + J[348] += dqdci; // dwdot[C2H5]/d[H2O] + J[360] -= dqdci; // dwdot[C3H8]/d[H2O] + // d()/d[N2] + dqdci = (1.5 - 1) * dcdc_fac; + J[462] += dqdci; // dwdot[CH3]/d[N2] + J[472] += dqdci; // dwdot[C2H5]/d[N2] + J[484] -= dqdci; // dwdot[C3H8]/d[N2] + // d()/d[CO2] + dqdci = (2.9 - 1) * dcdc_fac; + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1588] += dqdci; // dwdot[C2H5]/d[CO2] + J[1600] -= dqdci; // dwdot[C3H8]/d[CO2] + // d()/d[CO] + dqdci = (2.2 - 1) * dcdc_fac; + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1650] += dqdci; // dwdot[C2H5]/d[CO] + J[1662] -= dqdci; // dwdot[C3H8]/d[CO] + // d()/d[CH4] + dqdci = (2.9 - 1) * dcdc_fac; + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + J[1712] += dqdci; // dwdot[C2H5]/d[CH4] + J[1724] -= dqdci; // dwdot[C3H8]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[38]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1786] -= dqdci; // dwdot[C3H8]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[28]; + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2406] -= dqdci; // dwdot[C3H8]/d[C2H5] + // d()/d[C2H6] + dqdci = (4.3 - 1) * dcdc_fac; + J[2446] += dqdci; // dwdot[CH3]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2468] -= dqdci; // dwdot[C3H8]/d[C2H6] + // d()/d[C3H8] + dqdci = +k_f; + J[3128] += dqdci; // dwdot[CH3]/d[C3H8] + J[3138] += dqdci; // dwdot[C2H5]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + } else { + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 3 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 9 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = 1.5 * dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2.9 * dcdc_fac; + dqdc[26] = 2.2 * dcdc_fac; + dqdc[27] = 2.9 * dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[38]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac - k_r * sc[28]; + dqdc[39] = 4.3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac + k_f; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 28] += dqdc[k]; + J[62 * k + 38] += dqdc[k]; + J[62 * k + 50] -= dqdc[k]; + } + } + J[3810] += dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + + // reaction 274: H + NC3H7 (+M) <=> C3H8 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (6 - 1) * sc[5] + (0.7 - 1) * sc[8] + sc[25] + + (1.5 - 1) * sc[26] + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[51]; + k_f = 36000000; + dlnkfdT = 0.0; + // pressure-fall-off + k_0 = 3.01e+48 * exp(-9.32 * logT - (2935.56474163841) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -9.32 * invT + (2935.56474163841) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.498) * exp(-T / 1314); + Fcent2 = 0.498 * exp(-T / 1314); + Fcent3 = exp(-50000 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = + log10e / Fcent * (-Fcent1 / 1314 - Fcent2 / 1314 + Fcent3 * 50000 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[50]; + Kc = refCinv * exp(g_RT[2] - g_RT[50] + g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[51]) + (h_RT[50]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[2] -= q; // H + wdot[50] += q; // C3H8 + wdot[51] -= q; // NC3H7 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[112] += dqdci; // dwdot[C3H8]/d[H2] + J[113] -= dqdci; // dwdot[NC3H7]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[51]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] += dqdci; // dwdot[C3H8]/d[H] + J[175] -= dqdci; // dwdot[NC3H7]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * dcdc_fac; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[360] += dqdci; // dwdot[C3H8]/d[H2O] + J[361] -= dqdci; // dwdot[NC3H7]/d[H2O] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[546] += dqdci; // dwdot[C3H8]/d[AR] + J[547] -= dqdci; // dwdot[NC3H7]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * dcdc_fac; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1600] += dqdci; // dwdot[C3H8]/d[CO2] + J[1601] -= dqdci; // dwdot[NC3H7]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * dcdc_fac; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1662] += dqdci; // dwdot[C3H8]/d[CO] + J[1663] -= dqdci; // dwdot[NC3H7]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * dcdc_fac; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1724] += dqdci; // dwdot[C3H8]/d[CH4] + J[1725] -= dqdci; // dwdot[NC3H7]/d[CH4] + // d()/d[C2H6] + dqdci = (3 - 1) * dcdc_fac; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2468] += dqdci; // dwdot[C3H8]/d[C2H6] + J[2469] -= dqdci; // dwdot[NC3H7]/d[C2H6] + // d()/d[C3H8] + dqdci = -k_r; + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] -= dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = +k_f * sc[2]; + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3212] += dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac + k_f * sc[51]; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 6 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 2 * dcdc_fac; + dqdc[26] = 1.5 * dcdc_fac; + dqdc[27] = 2 * dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = 3 * dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac - k_r; + dqdc[51] = dcdc_fac + k_f * sc[2]; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 50] += dqdc[k]; + J[62 * k + 51] -= dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + + // reaction 387: 2 NH2 (+M) <=> N2H4 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = + mixture + (0.69 - 1) * sc[6] + (0.59 - 1) * sc[8] + (4.87 - 1) * sc[11]; + // forward + phi_f = (sc[12] * sc[12]); + k_f = 562000000 * exp(-0.414 * logT - (33.0110132767896) * invT); + dlnkfdT = -0.414 * invT + (33.0110132767896) * invT2; + // pressure-fall-off + k_0 = 4.13e+28 * exp(-3.41 * logT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -3.41 * invT; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.13) * exp(-T / 1e-30); + Fcent2 = 0.13 * exp(-T / 1e+30); + Fcent3 = exp(-1e+30 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 1e-30 - Fcent2 / 1e+30 + Fcent3 * 1e+30 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[24]; + Kc = refCinv * exp(2.000000 * g_RT[12] - g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[12]) + (h_RT[24]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[12] -= 2 * q; // NH2 + wdot[24] += q; // N2H4 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[O2] + dqdci = (0.69 - 1) * dcdc_fac; + J[384] += -2 * dqdci; // dwdot[NH2]/d[O2] + J[396] += dqdci; // dwdot[N2H4]/d[O2] + // d()/d[N2] + dqdci = (1 - 1) * dcdc_fac; + J[446] += -2 * dqdci; // dwdot[NH2]/d[N2] + J[458] += dqdci; // dwdot[N2H4]/d[N2] + // d()/d[AR] + dqdci = (0.59 - 1) * dcdc_fac; + J[508] += -2 * dqdci; // dwdot[NH2]/d[AR] + J[520] += dqdci; // dwdot[N2H4]/d[AR] + // d()/d[NH3] + dqdci = (4.87 - 1) * dcdc_fac; + J[694] += -2 * dqdci; // dwdot[NH2]/d[NH3] + J[706] += dqdci; // dwdot[N2H4]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * 2.000000 * sc[12]; + J[756] += -2 * dqdci; // dwdot[NH2]/d[NH2] + J[768] += dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[N2H4] + dqdci = -k_r; + J[1500] += -2 * dqdci; // dwdot[NH2]/d[N2H4] + J[1512] += dqdci; // dwdot[N2H4]/d[N2H4] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = 0.69 * dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.59 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = 4.87 * dcdc_fac; + dqdc[12] = dcdc_fac + k_f * 2.000000 * sc[12]; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac - k_r; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 12] += -2 * dqdc[k]; + J[62 * k + 24] += dqdc[k]; + } + } + J[3794] += -2 * dqdT; // dwdot[NH2]/dT + J[3806] += dqdT; // dwdot[N2H4]/dT + + // reaction 399: N2H3 (+M) <=> NH + NH2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (3 - 1) * sc[1] + (3 - 1) * sc[11]; + // forward + phi_f = sc[23]; + k_f = 14790000000000 * exp(-0.179 * logT - (44659.4726568373) * invT); + dlnkfdT = -0.179 * invT + (44659.4726568373) * invT2; + // pressure-fall-off + k_0 = 3.344e+42 * exp(-6.531 * logT - (63511.4786078795) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -6.531 * invT + (63511.4786078795) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.606) * exp(-T / 115583); + Fcent2 = 0.606 * exp(-T / 9186); + Fcent3 = exp(-9792.2 * invT); + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * + (-Fcent1 / 115583 - Fcent2 / 9186 + Fcent3 * 9792.2 * invT2); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[12] * sc[15]; + Kc = refC * exp(-g_RT[12] - g_RT[15] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[23]) + (h_RT[12] + h_RT[15]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[12] += q; // NH2 + wdot[15] += q; // NH + wdot[23] -= q; // N2H3 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (1 - 1) * dcdc_fac; + J[12] += dqdci; // dwdot[NH2]/d[HE] + J[15] += dqdci; // dwdot[NH]/d[HE] + J[23] -= dqdci; // dwdot[N2H3]/d[HE] + // d()/d[H2] + dqdci = (3 - 1) * dcdc_fac; + J[74] += dqdci; // dwdot[NH2]/d[H2] + J[77] += dqdci; // dwdot[NH]/d[H2] + J[85] -= dqdci; // dwdot[N2H3]/d[H2] + // d()/d[AR] + dqdci = (1 - 1) * dcdc_fac; + J[508] += dqdci; // dwdot[NH2]/d[AR] + J[511] += dqdci; // dwdot[NH]/d[AR] + J[519] -= dqdci; // dwdot[N2H3]/d[AR] + // d()/d[NH3] + dqdci = (3 - 1) * dcdc_fac; + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[697] += dqdci; // dwdot[NH]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[15]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[12]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[953] -= dqdci; // dwdot[N2H3]/d[NH] + // d()/d[N2H3] + dqdci = +k_f; + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1441] += dqdci; // dwdot[NH]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = 3 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = 3 * dcdc_fac; + dqdc[12] = dcdc_fac - k_r * sc[15]; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac - k_r * sc[12]; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac + k_f; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 12] += dqdc[k]; + J[62 * k + 15] += dqdc[k]; + J[62 * k + 23] -= dqdc[k]; + } + } + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 431: NO + O (+M) <=> NO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (10 - 1) * sc[5] + (0.8 - 1) * sc[6] + (0.6 - 1) * sc[8] + + (6.2 - 1) * sc[13] + (1.8 - 1) * sc[18] + (4.4 - 1) * sc[21] + + (6 - 1) * sc[25]; + // forward + phi_f = sc[3] * sc[18]; + k_f = 1300000000 * exp(-0.75 * logT); + dlnkfdT = -0.75 * invT; + // pressure-fall-off + k_0 = 9.44e+24 * exp(-2.87 * logT - (780.48904866312) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.87 * invT + (780.48904866312) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.962) * exp(-T / 10); + Fcent2 = 0.962 * exp(-T / 7962); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 10 - Fcent2 / 7962); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[13]; + Kc = refCinv * exp(g_RT[3] - g_RT[13] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[18]) + (h_RT[13]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[3] -= q; // O + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[O] + dqdci = +k_f * sc[18]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[199] += dqdci; // dwdot[NO2]/d[O] + J[204] -= dqdci; // dwdot[NO]/d[O] + // d()/d[H2O] + dqdci = (10 - 1) * dcdc_fac; + J[313] -= dqdci; // dwdot[O]/d[H2O] + J[323] += dqdci; // dwdot[NO2]/d[H2O] + J[328] -= dqdci; // dwdot[NO]/d[H2O] + // d()/d[O2] + dqdci = (0.8 - 1) * dcdc_fac; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[385] += dqdci; // dwdot[NO2]/d[O2] + J[390] -= dqdci; // dwdot[NO]/d[O2] + // d()/d[AR] + dqdci = (0.6 - 1) * dcdc_fac; + J[499] -= dqdci; // dwdot[O]/d[AR] + J[509] += dqdci; // dwdot[NO2]/d[AR] + J[514] -= dqdci; // dwdot[NO]/d[AR] + // d()/d[NO2] + dqdci = (6.2 - 1) * dcdc_fac - k_r; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = (1.8 - 1) * dcdc_fac + k_f * sc[3]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/d[N2O] + dqdci = (4.4 - 1) * dcdc_fac; + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1315] += dqdci; // dwdot[NO2]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + // d()/d[CO2] + dqdci = (6 - 1) * dcdc_fac; + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1563] += dqdci; // dwdot[NO2]/d[CO2] + J[1568] -= dqdci; // dwdot[NO]/d[CO2] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac + k_f * sc[18]; + dqdc[4] = dcdc_fac; + dqdc[5] = 10 * dcdc_fac; + dqdc[6] = 0.8 * dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.6 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = 6.2 * dcdc_fac - k_r; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = 1.8 * dcdc_fac + k_f * sc[3]; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = 4.4 * dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 6 * dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 13] += dqdc[k]; + J[62 * k + 18] -= dqdc[k]; + } + } + J[3785] -= dqdT; // dwdot[O]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 493: CH3NO2 (+M) <=> CH3 + NO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (12 - 1) * sc[5] + (0.9 - 1) * sc[6] + + (0.7 - 1) * sc[8] + (3.6 - 1) * sc[25] + (1.75 - 1) * sc[26]; + // forward + phi_f = sc[53]; + k_f = 2.14e+16 * exp(-(29941.3916153808) * invT); + dlnkfdT = (29941.3916153808) * invT2; + // pressure-fall-off + k_0 = 1.992e+61 * exp(-12.662 * logT - (35673.0294388966) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -12.662 * invT + (35673.0294388966) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Troe form + logPr = log10(Pr); + Fcent1 = (1. - 0.68) * exp(-T / 1e-06); + Fcent2 = 0.68 * exp(-T / 1500); + Fcent3 = 0.; + Fcent = Fcent1 + Fcent2 + Fcent3; + logFcent = log10(Fcent); + troe_c = -.4 - .67 * logFcent; + troe_n = .75 - 1.27 * logFcent; + troePr_den = 1.0 / (troe_n - .14 * (troe_c + logPr)); + troePr = (troe_c + logPr) * troePr_den; + troe = 1.0 / (1.0 + troePr * troePr); + F = exp(M_LN10 * logFcent * troe); + dlogFcentdT = log10e / Fcent * (-Fcent1 / 1e-06 - Fcent2 / 1500); + dlogFdcn_fac = 2.0 * logFcent * troe * troe * troePr * troePr_den; + dlogFdc = -troe_n * dlogFdcn_fac * troePr_den; + dlogFdn = dlogFdcn_fac * troePr; + dlogFdlogPr = dlogFdc; + dlogFdT = dlogFcentdT * (troe - 0.67 * dlogFdc - 1.27 * dlogFdn) + + dlogFdlogPr * dlogPrdT; + // reverse + phi_r = sc[13] * sc[28]; + Kc = refC * exp(-g_RT[13] - g_RT[28] + g_RT[53]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[53]) + (h_RT[13] + h_RT[28]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[13] += q; // NO2 + wdot[28] += q; // CH3 + wdot[53] -= q; // CH3NO2 + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[75] += dqdci; // dwdot[NO2]/d[H2] + J[90] += dqdci; // dwdot[CH3]/d[H2] + J[115] -= dqdci; // dwdot[CH3NO2]/d[H2] + // d()/d[H2O] + dqdci = (12 - 1) * dcdc_fac; + J[323] += dqdci; // dwdot[NO2]/d[H2O] + J[338] += dqdci; // dwdot[CH3]/d[H2O] + J[363] -= dqdci; // dwdot[CH3NO2]/d[H2O] + // d()/d[O2] + dqdci = (0.9 - 1) * dcdc_fac; + J[385] += dqdci; // dwdot[NO2]/d[O2] + J[400] += dqdci; // dwdot[CH3]/d[O2] + J[425] -= dqdci; // dwdot[CH3NO2]/d[O2] + // d()/d[N2] + dqdci = (1 - 1) * dcdc_fac; + J[447] += dqdci; // dwdot[NO2]/d[N2] + J[462] += dqdci; // dwdot[CH3]/d[N2] + J[487] -= dqdci; // dwdot[CH3NO2]/d[N2] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[509] += dqdci; // dwdot[NO2]/d[AR] + J[524] += dqdci; // dwdot[CH3]/d[AR] + J[549] -= dqdci; // dwdot[CH3NO2]/d[AR] + // d()/d[NO2] + dqdci = -k_r * sc[28]; + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[834] += dqdci; // dwdot[CH3]/d[NO2] + J[859] -= dqdci; // dwdot[CH3NO2]/d[NO2] + // d()/d[CO2] + dqdci = (3.6 - 1) * dcdc_fac; + J[1563] += dqdci; // dwdot[NO2]/d[CO2] + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1603] -= dqdci; // dwdot[CH3NO2]/d[CO2] + // d()/d[CO] + dqdci = (1.75 - 1) * dcdc_fac; + J[1625] += dqdci; // dwdot[NO2]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1665] -= dqdci; // dwdot[CH3NO2]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[13]; + J[1749] += dqdci; // dwdot[NO2]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1789] -= dqdci; // dwdot[CH3NO2]/d[CH3] + // d()/d[CH3NO2] + dqdci = +k_f; + J[3299] += dqdci; // dwdot[NO2]/d[CH3NO2] + J[3314] += dqdci; // dwdot[CH3]/d[CH3NO2] + J[3339] -= dqdci; // dwdot[CH3NO2]/d[CH3NO2] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac; + dqdc[4] = dcdc_fac; + dqdc[5] = 12 * dcdc_fac; + dqdc[6] = 0.9 * dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac - k_r * sc[28]; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3.6 * dcdc_fac; + dqdc[26] = 1.75 * dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac - k_r * sc[13]; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac + k_f; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 13] += dqdc[k]; + J[62 * k + 28] += dqdc[k]; + J[62 * k + 53] -= dqdc[k]; + } + } + J[3795] += dqdT; // dwdot[NO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3835] -= dqdT; // dwdot[CH3NO2]/dT + + // reaction 30: CO + O (+M) <=> CO2 (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.7 - 1) * sc[0] + sc[1] + (12 - 1) * sc[5] + + (0.7 - 1) * sc[8] + (3.6 - 1) * sc[25] + (1.75 - 1) * sc[26]; + // forward + phi_f = sc[3] * sc[26]; + k_f = 13620 * exp(-(1199.66853127845) * invT); + dlnkfdT = (1199.66853127845) * invT2; + // pressure-fall-off + k_0 = 1.173e+24 * exp(-2.79 * logT - (2108.98104638758) * invT); + Pr = 1e-12 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = -2.79 * invT + (2108.98104638758) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Lindemann form + F = 1.0; + dlogFdlogPr = 0.0; + dlogFdT = 0.0; + // reverse + phi_r = sc[25]; + Kc = refCinv * exp(g_RT[3] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[26]) + (h_RT[25]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[3] -= q; // O + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[HE] + dqdci = (0.7 - 1) * dcdc_fac; + J[3] -= dqdci; // dwdot[O]/d[HE] + J[25] += dqdci; // dwdot[CO2]/d[HE] + J[26] -= dqdci; // dwdot[CO]/d[HE] + // d()/d[H2] + dqdci = (2 - 1) * dcdc_fac; + J[65] -= dqdci; // dwdot[O]/d[H2] + J[87] += dqdci; // dwdot[CO2]/d[H2] + J[88] -= dqdci; // dwdot[CO]/d[H2] + // d()/d[O] + dqdci = +k_f * sc[26]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[212] -= dqdci; // dwdot[CO]/d[O] + // d()/d[H2O] + dqdci = (12 - 1) * dcdc_fac; + J[313] -= dqdci; // dwdot[O]/d[H2O] + J[335] += dqdci; // dwdot[CO2]/d[H2O] + J[336] -= dqdci; // dwdot[CO]/d[H2O] + // d()/d[AR] + dqdci = (0.7 - 1) * dcdc_fac; + J[499] -= dqdci; // dwdot[O]/d[AR] + J[521] += dqdci; // dwdot[CO2]/d[AR] + J[522] -= dqdci; // dwdot[CO]/d[AR] + // d()/d[CO2] + dqdci = (3.6 - 1) * dcdc_fac - k_r; + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = (1.75 - 1) * dcdc_fac + k_f * sc[3]; + J[1615] -= dqdci; // dwdot[O]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + } else { + dqdc[0] = 0.7 * dcdc_fac; + dqdc[1] = 2 * dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac + k_f * sc[26]; + dqdc[4] = dcdc_fac; + dqdc[5] = 12 * dcdc_fac; + dqdc[6] = dcdc_fac; + dqdc[7] = dcdc_fac; + dqdc[8] = 0.7 * dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = dcdc_fac; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = 3.6 * dcdc_fac - k_r; + dqdc[26] = 1.75 * dcdc_fac + k_f * sc[3]; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 25] += dqdc[k]; + J[62 * k + 26] -= dqdc[k]; + } + } + J[3785] -= dqdT; // dwdot[O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 438: N2O (+M) <=> N2 + O (+M) + // a third-body and pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (12 - 1) * sc[5] + (1.4 - 1) * sc[6] + (1.7 - 1) * sc[7] + + (3 - 1) * sc[18] + (3.5 - 1) * sc[21]; + // forward + phi_f = sc[21]; + k_f = 169000000000 * exp(-(29011.9504336395) * invT); + dlnkfdT = (29011.9504336395) * invT2; + // pressure-fall-off + k_0 = 1.04e+15 * exp(-(30097.3887817803) * invT); + Pr = 1e-6 * alpha / k_f * k_0; + fPr = Pr / (1.0 + Pr); + dlnk0dT = (30097.3887817803) * invT2; + dlogPrdT = log10e * (dlnk0dT - dlnkfdT); + dlogfPrdT = dlogPrdT / (1.0 + Pr); + // Lindemann form + F = 1.0; + dlogFdlogPr = 0.0; + dlogFdT = 0.0; + // reverse + phi_r = sc[3] * sc[7]; + Kc = refC * exp(-g_RT[3] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[21]) + (h_RT[3] + h_RT[7]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + Corr = fPr * F; + q = Corr * q_nocor; + dlnCorrdT = ln10 * (dlogfPrdT + dlogFdT); + dqdT = Corr * (dlnkfdT * k_f * phi_f - dkrdT * phi_r) + dlnCorrdT * q; + // update wdot + wdot[3] += q; // O + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // for convenience + k_f *= Corr; + k_r *= Corr; + dcdc_fac = q / alpha * (1.0 / (Pr + 1.0) + dlogFdlogPr); + if (consP == 1) { + // d()/d[O] + dqdci = -k_r * sc[7]; + J[189] += dqdci; // dwdot[O]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[207] -= dqdci; // dwdot[N2O]/d[O] + // d()/d[H2O] + dqdci = (12 - 1) * dcdc_fac; + J[313] += dqdci; // dwdot[O]/d[H2O] + J[317] += dqdci; // dwdot[N2]/d[H2O] + J[331] -= dqdci; // dwdot[N2O]/d[H2O] + // d()/d[O2] + dqdci = (1.4 - 1) * dcdc_fac; + J[375] += dqdci; // dwdot[O]/d[O2] + J[379] += dqdci; // dwdot[N2]/d[O2] + J[393] -= dqdci; // dwdot[N2O]/d[O2] + // d()/d[N2] + dqdci = (1.7 - 1) * dcdc_fac - k_r * sc[3]; + J[437] += dqdci; // dwdot[O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[NO] + dqdci = (3 - 1) * dcdc_fac; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = (3.5 - 1) * dcdc_fac + k_f; + J[1305] += dqdci; // dwdot[O]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + } else { + dqdc[0] = dcdc_fac; + dqdc[1] = dcdc_fac; + dqdc[2] = dcdc_fac; + dqdc[3] = dcdc_fac - k_r * sc[7]; + dqdc[4] = dcdc_fac; + dqdc[5] = 12 * dcdc_fac; + dqdc[6] = 1.4 * dcdc_fac; + dqdc[7] = 1.7 * dcdc_fac - k_r * sc[3]; + dqdc[8] = dcdc_fac; + dqdc[9] = dcdc_fac; + dqdc[10] = dcdc_fac; + dqdc[11] = dcdc_fac; + dqdc[12] = dcdc_fac; + dqdc[13] = dcdc_fac; + dqdc[14] = dcdc_fac; + dqdc[15] = dcdc_fac; + dqdc[16] = dcdc_fac; + dqdc[17] = dcdc_fac; + dqdc[18] = 3 * dcdc_fac; + dqdc[19] = dcdc_fac; + dqdc[20] = dcdc_fac; + dqdc[21] = 3.5 * dcdc_fac + k_f; + dqdc[22] = dcdc_fac; + dqdc[23] = dcdc_fac; + dqdc[24] = dcdc_fac; + dqdc[25] = dcdc_fac; + dqdc[26] = dcdc_fac; + dqdc[27] = dcdc_fac; + dqdc[28] = dcdc_fac; + dqdc[29] = dcdc_fac; + dqdc[30] = dcdc_fac; + dqdc[31] = dcdc_fac; + dqdc[32] = dcdc_fac; + dqdc[33] = dcdc_fac; + dqdc[34] = dcdc_fac; + dqdc[35] = dcdc_fac; + dqdc[36] = dcdc_fac; + dqdc[37] = dcdc_fac; + dqdc[38] = dcdc_fac; + dqdc[39] = dcdc_fac; + dqdc[40] = dcdc_fac; + dqdc[41] = dcdc_fac; + dqdc[42] = dcdc_fac; + dqdc[43] = dcdc_fac; + dqdc[44] = dcdc_fac; + dqdc[45] = dcdc_fac; + dqdc[46] = dcdc_fac; + dqdc[47] = dcdc_fac; + dqdc[48] = dcdc_fac; + dqdc[49] = dcdc_fac; + dqdc[50] = dcdc_fac; + dqdc[51] = dcdc_fac; + dqdc[52] = dcdc_fac; + dqdc[53] = dcdc_fac; + dqdc[54] = dcdc_fac; + dqdc[55] = dcdc_fac; + dqdc[56] = dcdc_fac; + dqdc[57] = dcdc_fac; + dqdc[58] = dcdc_fac; + dqdc[59] = dcdc_fac; + dqdc[60] = dcdc_fac; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] += dqdc[k]; + J[62 * k + 7] += dqdc[k]; + J[62 * k + 21] -= dqdc[k]; + } + } + J[3785] += dqdT; // dwdot[O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 0: H2 + M <=> 2 H + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.83 - 1) * sc[0] + (2.5 - 1) * sc[1] + (12 - 1) * sc[5] + + (0 - 1) * sc[6] + (3.8 - 1) * sc[25] + (1.9 - 1) * sc[26] + sc[27] + + (3 - 1) * sc[39]; + // forward + phi_f = sc[1]; + k_f = 45770000000000 * exp(-1.4 * logT - (52535.8199100127) * invT); + dlnkfdT = -1.4 * invT + (52535.8199100127) * invT2; + // reverse + phi_r = (sc[2] * sc[2]); + Kc = refC * exp(g_RT[1] - 2.000000 * g_RT[2]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1]) + (2.000000 * h_RT[2]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += 2 * q; // H + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[HE] + dqdci = (0.83 - 1) * q_nocor; + J[1] -= dqdci; // dwdot[H2]/d[HE] + J[2] += 2 * dqdci; // dwdot[H]/d[HE] + // d()/d[H2] + dqdci = (2.5 - 1) * q_nocor + k_f; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += 2 * dqdci; // dwdot[H]/d[H2] + // d()/d[H] + dqdci = -k_r * 2.000000 * sc[2]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += 2 * dqdci; // dwdot[H]/d[H] + // d()/d[H2O] + dqdci = (12 - 1) * q_nocor; + J[311] -= dqdci; // dwdot[H2]/d[H2O] + J[312] += 2 * dqdci; // dwdot[H]/d[H2O] + // d()/d[O2] + dqdci = (0 - 1) * q_nocor; + J[373] -= dqdci; // dwdot[H2]/d[O2] + J[374] += 2 * dqdci; // dwdot[H]/d[O2] + // d()/d[CO2] + dqdci = (3.8 - 1) * q_nocor; + J[1551] -= dqdci; // dwdot[H2]/d[CO2] + J[1552] += 2 * dqdci; // dwdot[H]/d[CO2] + // d()/d[CO] + dqdci = (1.9 - 1) * q_nocor; + J[1613] -= dqdci; // dwdot[H2]/d[CO] + J[1614] += 2 * dqdci; // dwdot[H]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * q_nocor; + J[1675] -= dqdci; // dwdot[H2]/d[CH4] + J[1676] += 2 * dqdci; // dwdot[H]/d[CH4] + // d()/d[C2H6] + dqdci = (3 - 1) * q_nocor; + J[2419] -= dqdci; // dwdot[H2]/d[C2H6] + J[2420] += 2 * dqdci; // dwdot[H]/d[C2H6] + } else { + dqdc[0] = 0.83 * q_nocor; + dqdc[1] = 2.5 * q_nocor + k_f; + dqdc[2] = q_nocor - k_r * 2.000000 * sc[2]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 12 * q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 3.8 * q_nocor; + dqdc[26] = 1.9 * q_nocor; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 1] -= dqdc[k]; + J[62 * k + 2] += 2 * dqdc[k]; + } + } + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + + // reaction 4: 2 H + O2 <=> H2 + O2 + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[2] * sc[2]) * sc[6]; + k_f = 88000000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = sc[1] * sc[6]; + Kc = refCinv * exp(-g_RT[1] + 2.000000 * g_RT[2]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(2.000000 * h_RT[2] + h_RT[6]) + (h_RT[1] + h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= 2 * q; // H + // d()/d[H2] + dqdci = -k_r * sc[6]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] += -2 * dqdci; // dwdot[H]/d[H2] + // d()/d[H] + dqdci = +k_f * 2.000000 * sc[2] * sc[6]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] += -2 * dqdci; // dwdot[H]/d[H] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[2] - k_r * sc[1]; + J[373] += dqdci; // dwdot[H2]/d[O2] + J[374] += -2 * dqdci; // dwdot[H]/d[O2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] += -2 * dqdT; // dwdot[H]/dT + + // reaction 6: H + O + O2 <=> OH + O2 + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[3] * sc[6]; + k_f = 73500000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = sc[4] * sc[6]; + Kc = refCinv * exp(g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[3] + h_RT[6]) + (h_RT[4] + h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // d()/d[H] + dqdci = +k_f * sc[3] * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[2] * sc[6]; + J[188] -= dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[6]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[3] - k_r * sc[4]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[375] -= dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 7: H + OH + O2 <=> H2O + O2 + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[4] * sc[6]; + k_f = 25600000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = sc[5] * sc[6]; + Kc = refCinv * exp(g_RT[2] + g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[4] + h_RT[6]) + (h_RT[5] + h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + // d()/d[H] + dqdci = +k_f * sc[4] * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[2] * sc[6]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[6]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[4] - k_r * sc[5]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 8: 2 O + M <=> O2 + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.83 - 1) * sc[0] + (2.5 - 1) * sc[1] + (12 - 1) * sc[5] + + (0.83 - 1) * sc[8] + (3.8 - 1) * sc[25] + (1.9 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = (sc[3] * sc[3]); + k_f = 6165 * exp(-0.5 * logT); + dlnkfdT = -0.5 * invT; + // reverse + phi_r = sc[6]; + Kc = refCinv * exp(2.000000 * g_RT[3] - g_RT[6]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[3]) + (h_RT[6]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= 2 * q; // O + wdot[6] += q; // O2 + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[HE] + dqdci = (0.83 - 1) * q_nocor; + J[3] += -2 * dqdci; // dwdot[O]/d[HE] + J[6] += dqdci; // dwdot[O2]/d[HE] + // d()/d[H2] + dqdci = (2.5 - 1) * q_nocor; + J[65] += -2 * dqdci; // dwdot[O]/d[H2] + J[68] += dqdci; // dwdot[O2]/d[H2] + // d()/d[O] + dqdci = +k_f * 2.000000 * sc[3]; + J[189] += -2 * dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + // d()/d[H2O] + dqdci = (12 - 1) * q_nocor; + J[313] += -2 * dqdci; // dwdot[O]/d[H2O] + J[316] += dqdci; // dwdot[O2]/d[H2O] + // d()/d[O2] + dqdci = -k_r; + J[375] += -2 * dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + // d()/d[AR] + dqdci = (0.83 - 1) * q_nocor; + J[499] += -2 * dqdci; // dwdot[O]/d[AR] + J[502] += dqdci; // dwdot[O2]/d[AR] + // d()/d[CO2] + dqdci = (3.8 - 1) * q_nocor; + J[1553] += -2 * dqdci; // dwdot[O]/d[CO2] + J[1556] += dqdci; // dwdot[O2]/d[CO2] + // d()/d[CO] + dqdci = (1.9 - 1) * q_nocor; + J[1615] += -2 * dqdci; // dwdot[O]/d[CO] + J[1618] += dqdci; // dwdot[O2]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * q_nocor; + J[1677] += -2 * dqdci; // dwdot[O]/d[CH4] + J[1680] += dqdci; // dwdot[O2]/d[CH4] + // d()/d[C2H6] + dqdci = (3 - 1) * q_nocor; + J[2421] += -2 * dqdci; // dwdot[O]/d[C2H6] + J[2424] += dqdci; // dwdot[O2]/d[C2H6] + } else { + dqdc[0] = 0.83 * q_nocor; + dqdc[1] = 2.5 * q_nocor; + dqdc[2] = q_nocor; + dqdc[3] = q_nocor + k_f * 2.000000 * sc[3]; + dqdc[4] = q_nocor; + dqdc[5] = 12 * q_nocor; + dqdc[6] = q_nocor - k_r; + dqdc[7] = q_nocor; + dqdc[8] = 0.83 * q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 3.8 * q_nocor; + dqdc[26] = 1.9 * q_nocor; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] += -2 * dqdc[k]; + J[62 * k + 6] += dqdc[k]; + } + } + J[3785] += -2 * dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + + // reaction 12: H + O + M <=> OH + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (0.75 - 1) * sc[0] + (2.5 - 1) * sc[1] + (12 - 1) * sc[5] + + (0 - 1) * sc[6] + (0.75 - 1) * sc[8] + sc[25] + (1.5 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[2] * sc[3]; + k_f = 4714000 * exp(-1 * logT); + dlnkfdT = -1 * invT; + // reverse + phi_r = sc[4]; + Kc = refCinv * exp(g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[3]) + (h_RT[4]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[HE] + dqdci = (0.75 - 1) * q_nocor; + J[2] -= dqdci; // dwdot[H]/d[HE] + J[3] -= dqdci; // dwdot[O]/d[HE] + J[4] += dqdci; // dwdot[OH]/d[HE] + // d()/d[H2] + dqdci = (2.5 - 1) * q_nocor; + J[64] -= dqdci; // dwdot[H]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[3]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[2]; + J[188] -= dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/d[H2O] + dqdci = (12 - 1) * q_nocor; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[313] -= dqdci; // dwdot[O]/d[H2O] + J[314] += dqdci; // dwdot[OH]/d[H2O] + // d()/d[O2] + dqdci = (0 - 1) * q_nocor; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[375] -= dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + // d()/d[AR] + dqdci = (0.75 - 1) * q_nocor; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[499] -= dqdci; // dwdot[O]/d[AR] + J[500] += dqdci; // dwdot[OH]/d[AR] + // d()/d[CO2] + dqdci = (2 - 1) * q_nocor; + J[1552] -= dqdci; // dwdot[H]/d[CO2] + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1554] += dqdci; // dwdot[OH]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * q_nocor; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1615] -= dqdci; // dwdot[O]/d[CO] + J[1616] += dqdci; // dwdot[OH]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * q_nocor; + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1677] -= dqdci; // dwdot[O]/d[CH4] + J[1678] += dqdci; // dwdot[OH]/d[CH4] + // d()/d[C2H6] + dqdci = (3 - 1) * q_nocor; + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2421] -= dqdci; // dwdot[O]/d[C2H6] + J[2422] += dqdci; // dwdot[OH]/d[C2H6] + } else { + dqdc[0] = 0.75 * q_nocor; + dqdc[1] = 2.5 * q_nocor; + dqdc[2] = q_nocor + k_f * sc[3]; + dqdc[3] = q_nocor + k_f * sc[2]; + dqdc[4] = q_nocor - k_r; + dqdc[5] = 12 * q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = 0.75 * q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 2 * q_nocor; + dqdc[26] = 1.5 * q_nocor; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] -= dqdc[k]; + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 4] += dqdc[k]; + } + } + J[3784] -= dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 29: H + O2 + AR <=> HO2 + AR + // forward + phi_f = sc[2] * sc[6] * sc[8]; + k_f = 6885210 * exp(-1.1925 * logT - (30.869172182125) * invT); + dlnkfdT = -1.1925 * invT + (30.869172182125) * invT2; + // reverse + phi_r = sc[8] * sc[10]; + Kc = refCinv * exp(g_RT[2] + g_RT[6] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[6] + h_RT[8]) + (h_RT[8] + h_RT[10]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + // d()/d[H] + dqdci = +k_f * sc[6] * sc[8]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[8]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + // d()/d[AR] + dqdci = +k_f * sc[2] * sc[6] - k_r * sc[10]; + J[498] -= dqdci; // dwdot[H]/d[AR] + J[502] -= dqdci; // dwdot[O2]/d[AR] + J[506] += dqdci; // dwdot[HO2]/d[AR] + // d()/d[HO2] + dqdci = -k_r * sc[8]; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 124: CH2O + H => CO + H2 + H + // a third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[33]; + k_f = 19.4 * exp(2.192 * logT - (5907.91462154715) * invT); + dlnkfdT = 2.192 * invT + (5907.91462154715) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[1] += q; // H2 + wdot[26] += q; // CO + wdot[33] -= q; // CH2O + // d()/d[H] + dqdci = +k_f * sc[33]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[157] -= dqdci; // dwdot[CH2O]/d[H] + // d()/d[CH2O] + dqdci = +k_f * sc[2]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 125: HCO + M <=> CO + H + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + sc[1] + (6 - 1) * sc[5] + sc[25] + (1.5 - 1) * sc[26] + + sc[27] + (3 - 1) * sc[39]; + // forward + phi_f = sc[32]; + k_f = 475000 * exp(0.66 * logT - (7482.83182051618) * invT); + dlnkfdT = 0.66 * invT + (7482.83182051618) * invT2; + // reverse + phi_r = sc[2] * sc[26]; + Kc = refC * exp(-g_RT[2] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32]) + (h_RT[2] + h_RT[26]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H2] + dqdci = (2 - 1) * q_nocor; + J[64] += dqdci; // dwdot[H]/d[H2] + J[88] += dqdci; // dwdot[CO]/d[H2] + J[94] -= dqdci; // dwdot[HCO]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[26]; + J[126] += dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[H2O] + dqdci = (6 - 1) * q_nocor; + J[312] += dqdci; // dwdot[H]/d[H2O] + J[336] += dqdci; // dwdot[CO]/d[H2O] + J[342] -= dqdci; // dwdot[HCO]/d[H2O] + // d()/d[CO2] + dqdci = (2 - 1) * q_nocor; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1576] += dqdci; // dwdot[CO]/d[CO2] + J[1582] -= dqdci; // dwdot[HCO]/d[CO2] + // d()/d[CO] + dqdci = (1.5 - 1) * q_nocor - k_r * sc[2]; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[CH4] + dqdci = (2 - 1) * q_nocor; + J[1676] += dqdci; // dwdot[H]/d[CH4] + J[1700] += dqdci; // dwdot[CO]/d[CH4] + J[1706] -= dqdci; // dwdot[HCO]/d[CH4] + // d()/d[HCO] + dqdci = +k_f; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/d[C2H6] + dqdci = (3 - 1) * q_nocor; + J[2420] += dqdci; // dwdot[H]/d[C2H6] + J[2444] += dqdci; // dwdot[CO]/d[C2H6] + J[2450] -= dqdci; // dwdot[HCO]/d[C2H6] + } else { + dqdc[0] = q_nocor; + dqdc[1] = 2 * q_nocor; + dqdc[2] = q_nocor - k_r * sc[26]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 6 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = 2 * q_nocor; + dqdc[26] = 1.5 * q_nocor - k_r * sc[2]; + dqdc[27] = 2 * q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor + k_f; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = 3 * q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 26] += dqdc[k]; + J[62 * k + 32] -= dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 334: NH3 + M <=> H + NH2 + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[11]; + k_f = 28600000000 * exp(-(47035.6617527671) * invT); + dlnkfdT = (47035.6617527671) * invT2; + // reverse + phi_r = sc[2] * sc[12]; + Kc = refC * exp(-g_RT[2] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11]) + (h_RT[2] + h_RT[12]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[12]; + J[126] += dqdci; // dwdot[H]/d[H] + J[135] -= dqdci; // dwdot[NH3]/d[H] + J[136] += dqdci; // dwdot[NH2]/d[H] + // d()/d[NH3] + dqdci = +k_f; + J[684] += dqdci; // dwdot[H]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[2]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[12]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor + k_f; + dqdc[12] = q_nocor - k_r * sc[2]; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 11] -= dqdc[k]; + J[62 * k + 12] += dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 341: NH2 + M <=> H + NH + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[12]; + k_f = 1200000000 * exp(-(38245.8756078229) * invT); + dlnkfdT = (38245.8756078229) * invT2; + // reverse + phi_r = sc[2] * sc[15]; + Kc = refC * exp(-g_RT[2] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12]) + (h_RT[2] + h_RT[15]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[15]; + J[126] += dqdci; // dwdot[H]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[139] += dqdci; // dwdot[NH]/d[H] + // d()/d[NH2] + dqdci = +k_f; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[2]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[15]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor + k_f; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor - k_r * sc[2]; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 12] -= dqdc[k]; + J[62 * k + 15] += dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 365: NH + M <=> H + N + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[15]; + k_f = 180000000 * exp(-(37620.4779355608) * invT); + dlnkfdT = (37620.4779355608) * invT2; + // reverse + phi_r = sc[2] * sc[16]; + Kc = refC * exp(-g_RT[2] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15]) + (h_RT[2] + h_RT[16]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[15] -= q; // NH + wdot[16] += q; // N + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[16]; + J[126] += dqdci; // dwdot[H]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[140] += dqdci; // dwdot[N]/d[H] + // d()/d[NH] + dqdci = +k_f; + J[932] += dqdci; // dwdot[H]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[2]; + J[994] += dqdci; // dwdot[H]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[16]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor + k_f; + dqdc[16] = q_nocor - k_r * sc[2]; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 15] -= dqdc[k]; + J[62 * k + 16] += dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 382: N2 + M <=> 2 N + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (16.25 - 1) * sc[5]; + // forward + phi_f = sc[7]; + k_f = 1890000000000 * exp(-0.85 * logT - (113198.588972772) * invT); + dlnkfdT = -0.85 * invT + (113198.588972772) * invT2; + // reverse + phi_r = (sc[16] * sc[16]); + Kc = refC * exp(g_RT[7] - 2.000000 * g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[7]) + (2.000000 * h_RT[16]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] -= q; // N2 + wdot[16] += 2 * q; // N + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H2O] + dqdci = (16.25 - 1) * q_nocor; + J[317] -= dqdci; // dwdot[N2]/d[H2O] + J[326] += 2 * dqdci; // dwdot[N]/d[H2O] + // d()/d[N2] + dqdci = +k_f; + J[441] -= dqdci; // dwdot[N2]/d[N2] + J[450] += 2 * dqdci; // dwdot[N]/d[N2] + // d()/d[N] + dqdci = -k_r * 2.000000 * sc[16]; + J[999] -= dqdci; // dwdot[N2]/d[N] + J[1008] += 2 * dqdci; // dwdot[N]/d[N] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 16.25 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor + k_f; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor - k_r * 2.000000 * sc[16]; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 7] -= dqdc[k]; + J[62 * k + 16] += 2 * dqdc[k]; + } + } + J[3789] -= dqdT; // dwdot[N2]/dT + J[3798] += 2 * dqdT; // dwdot[N]/dT + + // reaction 400: N2H3 + M <=> H + N2H2 + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture; + // forward + phi_f = sc[23]; + k_f = 3.54e+38 * exp(-7.9298 * logT - (34249.5301346682) * invT); + dlnkfdT = -7.9298 * invT + (34249.5301346682) * invT2; + // reverse + phi_r = sc[2] * sc[22]; + Kc = refC * exp(-g_RT[2] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[23]) + (h_RT[2] + h_RT[22]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[22]; + J[126] += dqdci; // dwdot[H]/d[H] + J[146] += dqdci; // dwdot[N2H2]/d[H] + J[147] -= dqdci; // dwdot[N2H3]/d[H] + // d()/d[N2H2] + dqdci = -k_r * sc[2]; + J[1366] += dqdci; // dwdot[H]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f; + J[1428] += dqdci; // dwdot[H]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[22]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor - k_r * sc[2]; + dqdc[23] = q_nocor + k_f; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 22] += dqdc[k]; + J[62 * k + 23] -= dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 411: N2H2 + M <=> H + NNH + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (7 - 1) * sc[5]; + // forward + phi_f = sc[22]; + k_f = 1.41e+37 * exp(-7.6036 * logT - (37623.2456272228) * invT); + dlnkfdT = -7.6036 * invT + (37623.2456272228) * invT2; + // reverse + phi_r = sc[2] * sc[20]; + Kc = refC * exp(-g_RT[2] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[22]) + (h_RT[2] + h_RT[20]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[20]; + J[126] += dqdci; // dwdot[H]/d[H] + J[144] += dqdci; // dwdot[NNH]/d[H] + J[146] -= dqdci; // dwdot[N2H2]/d[H] + // d()/d[H2O] + dqdci = (7 - 1) * q_nocor; + J[312] += dqdci; // dwdot[H]/d[H2O] + J[330] += dqdci; // dwdot[NNH]/d[H2O] + J[332] -= dqdci; // dwdot[N2H2]/d[H2O] + // d()/d[NNH] + dqdci = -k_r * sc[2]; + J[1242] += dqdci; // dwdot[H]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f; + J[1366] += dqdci; // dwdot[H]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[20]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 7 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor - k_r * sc[2]; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor + k_f; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 20] += dqdc[k]; + J[62 * k + 22] -= dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 429: N + O + M <=> NO + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (16.25 - 1) * sc[5]; + // forward + phi_f = sc[3] * sc[16]; + k_f = 760 * exp(-0.1 * logT - (-890.693498474354) * invT); + dlnkfdT = -0.1 * invT + (-890.693498474354) * invT2; + // reverse + phi_r = sc[18]; + Kc = refCinv * exp(g_RT[3] + g_RT[16] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[16]) + (h_RT[18]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[16] -= q; // N + wdot[18] += q; // NO + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[O] + dqdci = +k_f * sc[16]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[H2O] + dqdci = (16.25 - 1) * q_nocor; + J[313] -= dqdci; // dwdot[O]/d[H2O] + J[326] -= dqdci; // dwdot[N]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[N] + dqdci = +k_f * sc[3]; + J[995] -= dqdci; // dwdot[O]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] += dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = -k_r; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor; + dqdc[3] = q_nocor + k_f * sc[16]; + dqdc[4] = q_nocor; + dqdc[5] = 16.25 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor + k_f * sc[3]; + dqdc[17] = q_nocor; + dqdc[18] = q_nocor - k_r; + dqdc[19] = q_nocor; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 3] -= dqdc[k]; + J[62 * k + 16] -= dqdc[k]; + J[62 * k + 18] += dqdc[k]; + } + } + J[3785] -= dqdT; // dwdot[O]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 456: H2NO + M <=> H + HNO + M + // a third-body and non-pressure-fall-off reaction + // 3-body correction factor + alpha = mixture + (10 - 1) * sc[5]; + // forward + phi_f = sc[19]; + k_f = 2.8e+18 * exp(-2.83 * logT - (32666.3098607134) * invT); + dlnkfdT = -2.83 * invT + (32666.3098607134) * invT2; + // reverse + phi_r = sc[2] * sc[17]; + Kc = refC * exp(-g_RT[2] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[19]) + (h_RT[2] + h_RT[17]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q_nocor = k_f * phi_f - k_r * phi_r; + q = alpha * q_nocor; + dqdT = alpha * (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // for convenience + k_f *= alpha; + k_r *= alpha; + if (consP == 1) { + // d()/d[H] + dqdci = -k_r * sc[17]; + J[126] += dqdci; // dwdot[H]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + J[143] -= dqdci; // dwdot[H2NO]/d[H] + // d()/d[H2O] + dqdci = (10 - 1) * q_nocor; + J[312] += dqdci; // dwdot[H]/d[H2O] + J[327] += dqdci; // dwdot[HNO]/d[H2O] + J[329] -= dqdci; // dwdot[H2NO]/d[H2O] + // d()/d[HNO] + dqdci = -k_r * sc[2]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f; + J[1180] += dqdci; // dwdot[H]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + } else { + dqdc[0] = q_nocor; + dqdc[1] = q_nocor; + dqdc[2] = q_nocor - k_r * sc[17]; + dqdc[3] = q_nocor; + dqdc[4] = q_nocor; + dqdc[5] = 10 * q_nocor; + dqdc[6] = q_nocor; + dqdc[7] = q_nocor; + dqdc[8] = q_nocor; + dqdc[9] = q_nocor; + dqdc[10] = q_nocor; + dqdc[11] = q_nocor; + dqdc[12] = q_nocor; + dqdc[13] = q_nocor; + dqdc[14] = q_nocor; + dqdc[15] = q_nocor; + dqdc[16] = q_nocor; + dqdc[17] = q_nocor - k_r * sc[2]; + dqdc[18] = q_nocor; + dqdc[19] = q_nocor + k_f; + dqdc[20] = q_nocor; + dqdc[21] = q_nocor; + dqdc[22] = q_nocor; + dqdc[23] = q_nocor; + dqdc[24] = q_nocor; + dqdc[25] = q_nocor; + dqdc[26] = q_nocor; + dqdc[27] = q_nocor; + dqdc[28] = q_nocor; + dqdc[29] = q_nocor; + dqdc[30] = q_nocor; + dqdc[31] = q_nocor; + dqdc[32] = q_nocor; + dqdc[33] = q_nocor; + dqdc[34] = q_nocor; + dqdc[35] = q_nocor; + dqdc[36] = q_nocor; + dqdc[37] = q_nocor; + dqdc[38] = q_nocor; + dqdc[39] = q_nocor; + dqdc[40] = q_nocor; + dqdc[41] = q_nocor; + dqdc[42] = q_nocor; + dqdc[43] = q_nocor; + dqdc[44] = q_nocor; + dqdc[45] = q_nocor; + dqdc[46] = q_nocor; + dqdc[47] = q_nocor; + dqdc[48] = q_nocor; + dqdc[49] = q_nocor; + dqdc[50] = q_nocor; + dqdc[51] = q_nocor; + dqdc[52] = q_nocor; + dqdc[53] = q_nocor; + dqdc[54] = q_nocor; + dqdc[55] = q_nocor; + dqdc[56] = q_nocor; + dqdc[57] = q_nocor; + dqdc[58] = q_nocor; + dqdc[59] = q_nocor; + dqdc[60] = q_nocor; + for (int k = 0; k < 61; k++) { + J[62 * k + 2] += dqdc[k]; + J[62 * k + 17] += dqdc[k]; + J[62 * k + 19] -= dqdc[k]; + } + } + J[3784] += dqdT; // dwdot[H]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 1: H2 + O <=> H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[3]; + k_f = 124 * exp(1.686 * logT - (4042.33947640931) * invT); + dlnkfdT = 1.686 * invT + (4042.33947640931) * invT2; + // reverse + phi_r = sc[2] * sc[4]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[3]) + (h_RT[2] + h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // d()/d[H2] + dqdci = +k_f * sc[3]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[4]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[1]; + J[187] -= dqdci; // dwdot[H2]/d[O] + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[2]; + J[249] -= dqdci; // dwdot[H2]/d[OH] + J[250] += dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 2: H2 + O <=> H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[3]; + k_f = 43800000000 * exp(-0.34 * logT - (17916.0229526454) * invT); + dlnkfdT = -0.34 * invT + (17916.0229526454) * invT2; + // reverse + phi_r = sc[2] * sc[4]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[3]) + (h_RT[2] + h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[4] += q; // OH + // d()/d[H2] + dqdci = +k_f * sc[3]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[4]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + // d()/d[O] + dqdci = +k_f * sc[1]; + J[187] -= dqdci; // dwdot[H2]/d[O] + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[2]; + J[249] -= dqdci; // dwdot[H2]/d[OH] + J[250] += dqdci; // dwdot[H]/d[OH] + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + + // reaction 3: H2 + OH <=> H + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[4]; + k_f = 220 * exp(1.51 * logT - (1726.03316371019) * invT); + dlnkfdT = 1.51 * invT + (1726.03316371019) * invT2; + // reverse + phi_r = sc[2] * sc[5]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[4]) + (h_RT[2] + h_RT[5])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + // d()/d[H2] + dqdci = +k_f * sc[4]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[67] += dqdci; // dwdot[H2O]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[5]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[1]; + J[249] -= dqdci; // dwdot[H2]/d[OH] + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[2]; + J[311] -= dqdci; // dwdot[H2]/d[H2O] + J[312] += dqdci; // dwdot[H]/d[H2O] + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 5: 2 H + O2 <=> 2 OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[2] * sc[2]) * sc[6]; + k_f = 40000000000 * exp(-1.835 * logT - (402.573332643776) * invT); + dlnkfdT = -1.835 * invT + (402.573332643776) * invT2; + // reverse + phi_r = (sc[4] * sc[4]); + Kc = refCinv * exp(2.000000 * g_RT[2] - 2.000000 * g_RT[4] + g_RT[6]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(2.000000 * h_RT[2] + h_RT[6]) + (2.000000 * h_RT[4]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= 2 * q; // H + wdot[4] += 2 * q; // OH + wdot[6] -= q; // O2 + // d()/d[H] + dqdci = +k_f * 2.000000 * sc[2] * sc[6]; + J[126] += -2 * dqdci; // dwdot[H]/d[H] + J[128] += 2 * dqdci; // dwdot[OH]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4]; + J[250] += -2 * dqdci; // dwdot[H]/d[OH] + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[2] * sc[2]; + J[374] += -2 * dqdci; // dwdot[H]/d[O2] + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + // d()/dT + J[3784] += -2 * dqdT; // dwdot[H]/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + + // reaction 9: H + O2 <=> O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[6]; + k_f = 104000000 * exp(-(7692.16995349094) * invT); + dlnkfdT = (7692.16995349094) * invT2; + // reverse + phi_r = sc[3] * sc[4]; + Kc = exp(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[6]) + (h_RT[3] + h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[3] += q; // O + wdot[4] += q; // OH + wdot[6] -= q; // O2 + // d()/d[H] + dqdci = +k_f * sc[6]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[127] += dqdci; // dwdot[O]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[130] -= dqdci; // dwdot[O2]/d[H] + // d()/d[O] + dqdci = -k_r * sc[4]; + J[188] -= dqdci; // dwdot[H]/d[O] + J[189] += dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[3]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[251] += dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[2]; + J[374] -= dqdci; // dwdot[H]/d[O2] + J[375] += dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + + // reaction 11: 2 OH <=> H2O + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[4] * sc[4]); + k_f = 2.88 * exp(1.79 * logT - (-880.629165158259) * invT); + dlnkfdT = 1.79 * invT + (-880.629165158259) * invT2; + // reverse + phi_r = sc[3] * sc[5]; + Kc = exp(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[5]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[4]) + (h_RT[3] + h_RT[5])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[4] -= 2 * q; // OH + wdot[5] += q; // H2O + // d()/d[O] + dqdci = -k_r * sc[5]; + J[189] += dqdci; // dwdot[O]/d[O] + J[190] += -2 * dqdci; // dwdot[OH]/d[O] + J[191] += dqdci; // dwdot[H2O]/d[O] + // d()/d[OH] + dqdci = +k_f * 2.000000 * sc[4]; + J[251] += dqdci; // dwdot[O]/d[OH] + J[252] += -2 * dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[3]; + J[313] += dqdci; // dwdot[O]/d[H2O] + J[314] += -2 * dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3786] += -2 * dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + + // reaction 14: H + H2O2 <=> H2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[9]; + k_f = 24100000 * exp(-(1997.77016324474) * invT); + dlnkfdT = (1997.77016324474) * invT2; + // reverse + phi_r = sc[4] * sc[5]; + Kc = exp(g_RT[2] - g_RT[4] - g_RT[5] + g_RT[9]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[9]) + (h_RT[4] + h_RT[5])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[5] += q; // H2O + wdot[9] -= q; // H2O2 + // d()/d[H] + dqdci = +k_f * sc[9]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[133] -= dqdci; // dwdot[H2O2]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[5]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[4]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[314] += dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + // d()/d[H2O2] + dqdci = +k_f * sc[2]; + J[560] -= dqdci; // dwdot[H]/d[H2O2] + J[562] += dqdci; // dwdot[OH]/d[H2O2] + J[563] += dqdci; // dwdot[H2O]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + + // reaction 15: H + H2O2 <=> H2 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[9]; + k_f = 16500 * exp(1 * logT - (3019.29999482832) * invT); + dlnkfdT = 1 * invT + (3019.29999482832) * invT2; + // reverse + phi_r = sc[1] * sc[10]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[9]) + (h_RT[1] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[H2] + dqdci = -k_r * sc[10]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[71] -= dqdci; // dwdot[H2O2]/d[H2] + J[72] += dqdci; // dwdot[HO2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[9]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[133] -= dqdci; // dwdot[H2O2]/d[H] + J[134] += dqdci; // dwdot[HO2]/d[H] + // d()/d[H2O2] + dqdci = +k_f * sc[2]; + J[559] += dqdci; // dwdot[H2]/d[H2O2] + J[560] -= dqdci; // dwdot[H]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[1]; + J[621] += dqdci; // dwdot[H2]/d[HO2] + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 16: H2O2 + O <=> HO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[9]; + k_f = 9.55 * exp(2 * logT - (1997.77016324474) * invT); + dlnkfdT = 2 * invT + (1997.77016324474) * invT2; + // reverse + phi_r = sc[4] * sc[10]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[9]) + (h_RT[4] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[O] + dqdci = +k_f * sc[9]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[195] -= dqdci; // dwdot[H2O2]/d[O] + J[196] += dqdci; // dwdot[HO2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[10]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O2] + dqdci = +k_f * sc[3]; + J[561] -= dqdci; // dwdot[O]/d[H2O2] + J[562] += dqdci; // dwdot[OH]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[4]; + J[623] -= dqdci; // dwdot[O]/d[HO2] + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 17: H2O2 + OH <=> H2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[9]; + k_f = 1740000 * exp(-(160.022899725901) * invT); + dlnkfdT = (160.022899725901) * invT2; + // reverse + phi_r = sc[5] * sc[10]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[9]) + (h_RT[5] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[9]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[10]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + J[320] += dqdci; // dwdot[HO2]/d[H2O] + // d()/d[H2O2] + dqdci = +k_f * sc[4]; + J[562] -= dqdci; // dwdot[OH]/d[H2O2] + J[563] += dqdci; // dwdot[H2O]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[5]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 18: H2O2 + OH <=> H2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[9]; + k_f = 75900000 * exp(-(3657.88194373451) * invT); + dlnkfdT = (3657.88194373451) * invT2; + // reverse + phi_r = sc[5] * sc[10]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[9]) + (h_RT[5] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[9] -= q; // H2O2 + wdot[10] += q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[9]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[257] -= dqdci; // dwdot[H2O2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[10]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[319] -= dqdci; // dwdot[H2O2]/d[H2O] + J[320] += dqdci; // dwdot[HO2]/d[H2O] + // d()/d[H2O2] + dqdci = +k_f * sc[4]; + J[562] -= dqdci; // dwdot[OH]/d[H2O2] + J[563] += dqdci; // dwdot[H2O]/d[H2O2] + J[567] -= dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = -k_r * sc[5]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[629] -= dqdci; // dwdot[H2O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3791] -= dqdT; // dwdot[H2O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + + // reaction 19: H + HO2 <=> H2 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[10]; + k_f = 2.8 * exp(2.09 * logT - (-730.167382082648) * invT); + dlnkfdT = 2.09 * invT + (-730.167382082648) * invT2; + // reverse + phi_r = sc[1] * sc[6]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[10]) + (h_RT[1] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[H2] + dqdci = -k_r * sc[6]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[68] += dqdci; // dwdot[O2]/d[H2] + J[72] -= dqdci; // dwdot[HO2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[10]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[130] += dqdci; // dwdot[O2]/d[H] + J[134] -= dqdci; // dwdot[HO2]/d[H] + // d()/d[O2] + dqdci = -k_r * sc[1]; + J[373] += dqdci; // dwdot[H2]/d[O2] + J[374] -= dqdci; // dwdot[H]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[2]; + J[621] += dqdci; // dwdot[H2]/d[HO2] + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 20: H + HO2 <=> 2 OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[10]; + k_f = 70790000 * exp(-(148.448916412392) * invT); + dlnkfdT = (148.448916412392) * invT2; + // reverse + phi_r = (sc[4] * sc[4]); + Kc = exp(g_RT[2] - 2.000000 * g_RT[4] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[10]) + (2.000000 * h_RT[4])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += 2 * q; // OH + wdot[10] -= q; // HO2 + // d()/d[H] + dqdci = +k_f * sc[10]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += 2 * dqdci; // dwdot[OH]/d[H] + J[134] -= dqdci; // dwdot[HO2]/d[H] + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[2]; + J[622] -= dqdci; // dwdot[H]/d[HO2] + J[624] += 2 * dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 21: HO2 + O <=> O2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[10]; + k_f = 32500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[6]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[10]) + (h_RT[4] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[O] + dqdci = +k_f * sc[10]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[196] -= dqdci; // dwdot[HO2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[6]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[O2] + dqdci = -k_r * sc[4]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[3]; + J[623] -= dqdci; // dwdot[O]/d[HO2] + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 22: HO2 + OH <=> H2O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[10]; + k_f = 193000000000000 * exp(-2.49 * logT - (293.999304829749) * invT); + dlnkfdT = -2.49 * invT + (293.999304829749) * invT2; + // reverse + phi_r = sc[5] * sc[6]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[10]) + (h_RT[5] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[10]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[6]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[316] += dqdci; // dwdot[O2]/d[H2O] + J[320] -= dqdci; // dwdot[HO2]/d[H2O] + // d()/d[O2] + dqdci = -k_r * sc[5]; + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[4]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 23: HO2 + OH <=> H2O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[10]; + k_f = 1210 * exp(1.24 * logT - (-657.996047872935) * invT); + dlnkfdT = 1.24 * invT + (-657.996047872935) * invT2; + // reverse + phi_r = sc[5] * sc[6]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[10]) + (h_RT[5] + h_RT[6])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + // d()/d[OH] + dqdci = +k_f * sc[10]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[6]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[316] += dqdci; // dwdot[O2]/d[H2O] + J[320] -= dqdci; // dwdot[HO2]/d[H2O] + // d()/d[O2] + dqdci = -k_r * sc[5]; + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[377] += dqdci; // dwdot[H2O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[4]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + + // reaction 24: 2 HO2 <=> H2O2 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[10] * sc[10]); + k_f = 1.93e-08 * exp(4.12 * logT - (-2495.95466239141) * invT); + dlnkfdT = 4.12 * invT + (-2495.95466239141) * invT2; + // reverse + phi_r = sc[6] * sc[9]; + Kc = exp(-g_RT[6] - g_RT[9] + 2.000000 * g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[10]) + (h_RT[6] + h_RT[9])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[9] += q; // H2O2 + wdot[10] -= 2 * q; // HO2 + // d()/d[O2] + dqdci = -k_r * sc[9]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[381] += dqdci; // dwdot[H2O2]/d[O2] + J[382] += -2 * dqdci; // dwdot[HO2]/d[O2] + // d()/d[H2O2] + dqdci = -k_r * sc[6]; + J[564] += dqdci; // dwdot[O2]/d[H2O2] + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] += -2 * dqdci; // dwdot[HO2]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * 2.000000 * sc[10]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] += -2 * dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] += -2 * dqdT; // dwdot[HO2]/dT + + // reaction 25: 2 HO2 <=> O2 + 2 OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[10] * sc[10]); + k_f = 641000000000 * exp(-1.54 * logT - (4297.47032597231) * invT); + dlnkfdT = -1.54 * invT + (4297.47032597231) * invT2; + // reverse + phi_r = (sc[4] * sc[4]) * sc[6]; + Kc = refC * exp(-2.000000 * g_RT[4] - g_RT[6] + 2.000000 * g_RT[10]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(2.000000 * h_RT[10]) + (2.000000 * h_RT[4] + h_RT[6]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += 2 * q; // OH + wdot[6] += q; // O2 + wdot[10] -= 2 * q; // HO2 + // d()/d[OH] + dqdci = -k_r * 2.000000 * sc[4] * sc[6]; + J[252] += 2 * dqdci; // dwdot[OH]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[258] += -2 * dqdci; // dwdot[HO2]/d[OH] + // d()/d[O2] + dqdci = -k_r * sc[4] * sc[4]; + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] += -2 * dqdci; // dwdot[HO2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * 2.000000 * sc[10]; + J[624] += 2 * dqdci; // dwdot[OH]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] += -2 * dqdci; // dwdot[HO2]/d[HO2] + // d()/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] += -2 * dqdT; // dwdot[HO2]/dT + + // reaction 31: CO + OH <=> CO2 + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[26]; + k_f = 0.750086818110789 * + exp(1.74783886292387 * logT - (-366.128076728112) * invT); + dlnkfdT = 1.74783886292387 * invT + (-366.128076728112) * invT2; + // reverse + phi_r = sc[2] * sc[25]; + Kc = exp(-g_RT[2] + g_RT[4] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[26]) + (h_RT[2] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[H] + dqdci = -k_r * sc[25]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[149] += dqdci; // dwdot[CO2]/d[H] + J[150] -= dqdci; // dwdot[CO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[26]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[274] -= dqdci; // dwdot[CO]/d[OH] + // d()/d[CO2] + dqdci = -k_r * sc[2]; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1554] -= dqdci; // dwdot[OH]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[4]; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 32: CO + HO2 <=> CO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[26]; + k_f = 0.00835 * exp(2.55 * logT - (8333.26798572616) * invT); + dlnkfdT = 2.55 * invT + (8333.26798572616) * invT2; + // reverse + phi_r = sc[4] * sc[25]; + Kc = exp(-g_RT[4] + g_RT[10] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[26]) + (h_RT[4] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[OH] + dqdci = -k_r * sc[25]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[274] -= dqdci; // dwdot[CO]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[26]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[645] += dqdci; // dwdot[CO2]/d[HO2] + J[646] -= dqdci; // dwdot[CO]/d[HO2] + // d()/d[CO2] + dqdci = -k_r * sc[4]; + J[1554] += dqdci; // dwdot[OH]/d[CO2] + J[1560] -= dqdci; // dwdot[HO2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[10]; + J[1616] += dqdci; // dwdot[OH]/d[CO] + J[1622] -= dqdci; // dwdot[HO2]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 33: CO + O2 <=> CO2 + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[26]; + k_f = 1119000 * exp(-(24003.4349588851) * invT); + dlnkfdT = (24003.4349588851) * invT2; + // reverse + phi_r = sc[3] * sc[25]; + Kc = exp(-g_RT[3] + g_RT[6] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[26]) + (h_RT[3] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[O] + dqdci = -k_r * sc[25]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[212] -= dqdci; // dwdot[CO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[26]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[398] -= dqdci; // dwdot[CO]/d[O2] + // d()/d[CO2] + dqdci = -k_r * sc[3]; + J[1553] += dqdci; // dwdot[O]/d[CO2] + J[1556] -= dqdci; // dwdot[O2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[6]; + J[1615] += dqdci; // dwdot[O]/d[CO] + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 35: CH4 + H <=> CH3 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[27]; + k_f = 0.00408 * exp(3.16 * logT - (4406.16512578613) * invT); + dlnkfdT = 3.16 * invT + (4406.16512578613) * invT2; + // reverse + phi_r = sc[1] * sc[28]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[27]) + (h_RT[1] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[H2] + dqdci = -k_r * sc[28]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[89] -= dqdci; // dwdot[CH4]/d[H2] + J[90] += dqdci; // dwdot[CH3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[27]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[151] -= dqdci; // dwdot[CH4]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + // d()/d[CH4] + dqdci = +k_f * sc[2]; + J[1675] += dqdci; // dwdot[H2]/d[CH4] + J[1676] -= dqdci; // dwdot[H]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[1]; + J[1737] += dqdci; // dwdot[H2]/d[CH3] + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 36: CH4 + O <=> CH3 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[27]; + k_f = 4.9 * exp(2.2 * logT - (3819.91771012363) * invT); + dlnkfdT = 2.2 * invT + (3819.91771012363) * invT2; + // reverse + phi_r = sc[4] * sc[28]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[27]) + (h_RT[4] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[O] + dqdci = +k_f * sc[27]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[213] -= dqdci; // dwdot[CH4]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[28]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[275] -= dqdci; // dwdot[CH4]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + // d()/d[CH4] + dqdci = +k_f * sc[3]; + J[1677] -= dqdci; // dwdot[O]/d[CH4] + J[1678] += dqdci; // dwdot[OH]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[4]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 37: CH4 + OH <=> CH3 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[27]; + k_f = 5.65476 * exp(1.9369 * logT - (1336.6793328771) * invT); + dlnkfdT = 1.9369 * invT + (1336.6793328771) * invT2; + // reverse + phi_r = sc[5] * sc[28]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[27]) + (h_RT[5] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[OH] + dqdci = +k_f * sc[27]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[275] -= dqdci; // dwdot[CH4]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[28]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[337] -= dqdci; // dwdot[CH4]/d[H2O] + J[338] += dqdci; // dwdot[CH3]/d[H2O] + // d()/d[CH4] + dqdci = +k_f * sc[4]; + J[1678] -= dqdci; // dwdot[OH]/d[CH4] + J[1679] += dqdci; // dwdot[H2O]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[5]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1741] += dqdci; // dwdot[H2O]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 38: CH4 + HO2 <=> CH3 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[27]; + k_f = 1.12e-05 * exp(3.74 * logT - (10572.0789318914) * invT); + dlnkfdT = 3.74 * invT + (10572.0789318914) * invT2; + // reverse + phi_r = sc[9] * sc[28]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[27]) + (h_RT[9] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[H2O2] + dqdci = -k_r * sc[28]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[585] -= dqdci; // dwdot[CH4]/d[H2O2] + J[586] += dqdci; // dwdot[CH3]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[27]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[647] -= dqdci; // dwdot[CH4]/d[HO2] + J[648] += dqdci; // dwdot[CH3]/d[HO2] + // d()/d[CH4] + dqdci = +k_f * sc[10]; + J[1683] += dqdci; // dwdot[H2O2]/d[CH4] + J[1684] -= dqdci; // dwdot[HO2]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[9]; + J[1745] += dqdci; // dwdot[H2O2]/d[CH3] + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 39: CH3O2 + CH4 <=> CH3 + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[27] * sc[29]; + k_f = 4.45e-09 * exp(4.691 * logT - (9997.90871620817) * invT); + dlnkfdT = 4.691 * invT + (9997.90871620817) * invT2; + // reverse + phi_r = sc[28] * sc[30]; + Kc = exp(g_RT[27] - g_RT[28] + g_RT[29] - g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[27] + h_RT[29]) + (h_RT[28] + h_RT[30])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + // d()/d[CH4] + dqdci = +k_f * sc[29]; + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + J[1703] -= dqdci; // dwdot[CH3O2]/d[CH4] + J[1704] += dqdci; // dwdot[CH3O2H]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[30]; + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1765] -= dqdci; // dwdot[CH3O2]/d[CH3] + J[1766] += dqdci; // dwdot[CH3O2H]/d[CH3] + // d()/d[CH3O2] + dqdci = +k_f * sc[27]; + J[1825] -= dqdci; // dwdot[CH4]/d[CH3O2] + J[1826] += dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[28]; + J[1887] -= dqdci; // dwdot[CH4]/d[CH3O2H] + J[1888] += dqdci; // dwdot[CH3]/d[CH3O2H] + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + + // reaction 40: CH3 + HO2 <=> CH4 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[28]; + k_f = 0.00194633 * exp(2.83 * logT - (-1876.9981634516) * invT); + dlnkfdT = 2.83 * invT + (-1876.9981634516) * invT2; + // reverse + phi_r = sc[6] * sc[27]; + Kc = exp(-g_RT[6] + g_RT[10] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[28]) + (h_RT[6] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[O2] + dqdci = -k_r * sc[27]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[399] += dqdci; // dwdot[CH4]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[28]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[647] += dqdci; // dwdot[CH4]/d[HO2] + J[648] -= dqdci; // dwdot[CH3]/d[HO2] + // d()/d[CH4] + dqdci = -k_r * sc[6]; + J[1680] += dqdci; // dwdot[O2]/d[CH4] + J[1684] -= dqdci; // dwdot[HO2]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[10]; + J[1742] += dqdci; // dwdot[O2]/d[CH3] + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 41: CH2 + CH4 <=> 2 CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[27] * sc[31]; + k_f = 2.46 * exp(2 * logT - (4161.60182620503) * invT); + dlnkfdT = 2 * invT + (4161.60182620503) * invT2; + // reverse + phi_r = (sc[28] * sc[28]); + Kc = exp(g_RT[27] - 2.000000 * g_RT[28] + g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[27] + h_RT[31]) + (2.000000 * h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] -= q; // CH4 + wdot[28] += 2 * q; // CH3 + wdot[31] -= q; // CH2 + // d()/d[CH4] + dqdci = +k_f * sc[31]; + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += 2 * dqdci; // dwdot[CH3]/d[CH4] + J[1705] -= dqdci; // dwdot[CH2]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * 2.000000 * sc[28]; + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += 2 * dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[27]; + J[1949] -= dqdci; // dwdot[CH4]/d[CH2] + J[1950] += 2 * dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += 2 * dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 43: CH2 + O2 => CO2 + 2 H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[31]; + k_f = 4620 * exp(0.993 * logT - (100.643333160944) * invT); + dlnkfdT = 0.993 * invT + (100.643333160944) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[31] -= q; // CH2 + // d()/d[O2] + dqdci = +k_f * sc[31]; + J[374] += 2 * dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[403] -= dqdci; // dwdot[CH2]/d[O2] + // d()/d[CH2] + dqdci = +k_f * sc[6]; + J[1924] += 2 * dqdci; // dwdot[H]/d[CH2] + J[1928] -= dqdci; // dwdot[O2]/d[CH2] + J[1947] += dqdci; // dwdot[CO2]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 44: CH2 + O2 <=> CH2O + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[31]; + k_f = 0.156 * exp(2.42 * logT - (807.15953195077) * invT); + dlnkfdT = 2.42 * invT + (807.15953195077) * invT2; + // reverse + phi_r = sc[3] * sc[33]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[31] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[31]) + (h_RT[3] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[31] -= q; // CH2 + wdot[33] += q; // CH2O + // d()/d[O] + dqdci = -k_r * sc[33]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[217] -= dqdci; // dwdot[CH2]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[31]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[403] -= dqdci; // dwdot[CH2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + // d()/d[CH2] + dqdci = +k_f * sc[6]; + J[1925] += dqdci; // dwdot[O]/d[CH2] + J[1928] -= dqdci; // dwdot[O2]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[3]; + J[2049] += dqdci; // dwdot[O]/d[CH2O] + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2077] -= dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 45: CH2 + O => CO + 2 H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[31]; + k_f = 50000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[3] -= q; // O + wdot[26] += q; // CO + wdot[31] -= q; // CH2 + // d()/d[O] + dqdci = +k_f * sc[31]; + J[188] += 2 * dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[212] += dqdci; // dwdot[CO]/d[O] + J[217] -= dqdci; // dwdot[CH2]/d[O] + // d()/d[CH2] + dqdci = +k_f * sc[3]; + J[1924] += 2 * dqdci; // dwdot[H]/d[CH2] + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 46: CH2 + H2 <=> CH3 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[31]; + k_f = 0.44 * exp(2.39 * logT - (3698.64249366469) * invT); + dlnkfdT = 2.39 * invT + (3698.64249366469) * invT2; + // reverse + phi_r = sc[2] * sc[28]; + Kc = exp(g_RT[1] - g_RT[2] - g_RT[28] + g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[31]) + (h_RT[2] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[28] += q; // CH3 + wdot[31] -= q; // CH2 + // d()/d[H2] + dqdci = +k_f * sc[31]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[90] += dqdci; // dwdot[CH3]/d[H2] + J[93] -= dqdci; // dwdot[CH2]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[28]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[2]; + J[1737] -= dqdci; // dwdot[H2]/d[CH3] + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[1]; + J[1923] -= dqdci; // dwdot[H2]/d[CH2] + J[1924] += dqdci; // dwdot[H]/d[CH2] + J[1950] += dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + + // reaction 47: CH2 + OH <=> CH2O + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[31]; + k_f = 28000000 * exp(0.1228 * logT - (-81.0178831945599) * invT); + dlnkfdT = 0.1228 * invT + (-81.0178831945599) * invT2; + // reverse + phi_r = sc[2] * sc[33]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[31] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[31]) + (h_RT[2] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[31] -= q; // CH2 + wdot[33] += q; // CH2O + // d()/d[H] + dqdci = -k_r * sc[33]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[31]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[279] -= dqdci; // dwdot[CH2]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH2] + dqdci = +k_f * sc[4]; + J[1924] += dqdci; // dwdot[H]/d[CH2] + J[1926] -= dqdci; // dwdot[OH]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[2]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2077] -= dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 48: 2 CH2 => C2H2 + 2 H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[31] * sc[31]); + k_f = 70000000 * exp(0.0022 * logT - (4.02573332643776) * invT); + dlnkfdT = 0.0022 * invT + (4.02573332643776) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[31] -= 2 * q; // CH2 + wdot[43] += q; // C2H2 + // d()/d[CH2] + dqdci = +k_f * 2.000000 * sc[31]; + J[1924] += 2 * dqdci; // dwdot[H]/d[CH2] + J[1953] += -2 * dqdci; // dwdot[CH2]/d[CH2] + J[1965] += dqdci; // dwdot[C2H2]/d[CH2] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3813] += -2 * dqdT; // dwdot[CH2]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 49: 2 CH2 <=> C2H2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[31] * sc[31]); + k_f = 18000000 * exp(0.0022 * logT - (4.02573332643776) * invT); + dlnkfdT = 0.0022 * invT + (4.02573332643776) * invT2; + // reverse + phi_r = sc[1] * sc[43]; + Kc = exp(-g_RT[1] + 2.000000 * g_RT[31] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[31]) + (h_RT[1] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[31] -= 2 * q; // CH2 + wdot[43] += q; // C2H2 + // d()/d[H2] + dqdci = -k_r * sc[43]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[93] += -2 * dqdci; // dwdot[CH2]/d[H2] + J[105] += dqdci; // dwdot[C2H2]/d[H2] + // d()/d[CH2] + dqdci = +k_f * 2.000000 * sc[31]; + J[1923] += dqdci; // dwdot[H2]/d[CH2] + J[1953] += -2 * dqdci; // dwdot[CH2]/d[CH2] + J[1965] += dqdci; // dwdot[C2H2]/d[CH2] + // d()/d[C2H2] + dqdci = -k_r * sc[1]; + J[2667] += dqdci; // dwdot[H2]/d[C2H2] + J[2697] += -2 * dqdci; // dwdot[CH2]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3813] += -2 * dqdT; // dwdot[CH2]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 50: CH2 + CH3 <=> C2H4 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[31]; + k_f = 1200000000 * exp(-0.3432 * logT - (76.9921498681221) * invT); + dlnkfdT = -0.3432 * invT + (76.9921498681221) * invT2; + // reverse + phi_r = sc[2] * sc[34]; + Kc = exp(-g_RT[2] + g_RT[28] + g_RT[31] - g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[31]) + (h_RT[2] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[28] -= q; // CH3 + wdot[31] -= q; // CH2 + wdot[34] += q; // C2H4 + // d()/d[H] + dqdci = -k_r * sc[34]; + J[126] += dqdci; // dwdot[H]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[155] -= dqdci; // dwdot[CH2]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + // d()/d[CH3] + dqdci = +k_f * sc[31]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1767] -= dqdci; // dwdot[CH2]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + // d()/d[CH2] + dqdci = +k_f * sc[28]; + J[1924] += dqdci; // dwdot[H]/d[CH2] + J[1950] -= dqdci; // dwdot[CH3]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1956] += dqdci; // dwdot[C2H4]/d[CH2] + // d()/d[C2H4] + dqdci = -k_r * sc[2]; + J[2110] += dqdci; // dwdot[H]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2139] -= dqdci; // dwdot[CH2]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + + // reaction 52: CH3 + O2 <=> CH3O + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[28]; + k_f = 7546000 * exp(-(14251.0959755897) * invT); + dlnkfdT = (14251.0959755897) * invT2; + // reverse + phi_r = sc[3] * sc[35]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[28]) + (h_RT[3] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[O] + dqdci = -k_r * sc[35]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[214] -= dqdci; // dwdot[CH3]/d[O] + J[221] += dqdci; // dwdot[CH3O]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[28]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + J[407] += dqdci; // dwdot[CH3O]/d[O2] + // d()/d[CH3] + dqdci = +k_f * sc[6]; + J[1739] += dqdci; // dwdot[O]/d[CH3] + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[3]; + J[2173] += dqdci; // dwdot[O]/d[CH3O] + J[2176] -= dqdci; // dwdot[O2]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 53: CH3 + O2 <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[28]; + k_f = 6.969e-05 * exp(2.858 * logT - (4916.95017024455) * invT); + dlnkfdT = 2.858 * invT + (4916.95017024455) * invT2; + // reverse + phi_r = sc[4] * sc[33]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[28] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[28]) + (h_RT[4] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[28]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[400] -= dqdci; // dwdot[CH3]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + // d()/d[CH3] + dqdci = +k_f * sc[6]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 54: CH3O2 <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[29]; + k_f = 4.45e+24 * exp(-6.39 * logT - (16772.2114712713) * invT); + dlnkfdT = -6.39 * invT + (16772.2114712713) * invT2; + // reverse + phi_r = sc[4] * sc[33]; + Kc = refC * exp(-g_RT[4] + g_RT[29] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29]) + (h_RT[4] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH3O2] + dqdci = +k_f; + J[1802] += dqdci; // dwdot[OH]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 55: CH3O2 <=> CH2O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29]; + k_f = 227231 * exp(2.3807 * logT - (20938.6944991346) * invT); + dlnkfdT = 2.3807 * invT + (20938.6944991346) * invT2; + // reverse + phi_r = sc[36]; + Kc = exp(g_RT[29] - g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29]) + (h_RT[36])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[36] += q; // CH2O2H + // d()/d[CH3O2] + dqdci = +k_f; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1834] += dqdci; // dwdot[CH2O2H]/d[CH3O2] + // d()/d[CH2O2H] + dqdci = -k_r; + J[2261] -= dqdci; // dwdot[CH3O2]/d[CH2O2H] + J[2268] += dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3818] += dqdT; // dwdot[CH2O2H]/dT + + // reaction 56: CH3 + O <=> CH2O + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[28]; + k_f = 55400000 * exp(0.05 * logT - (-68.4374665494419) * invT); + dlnkfdT = 0.05 * invT + (-68.4374665494419) * invT2; + // reverse + phi_r = sc[2] * sc[33]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[28] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[28]) + (h_RT[2] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + // d()/d[H] + dqdci = -k_r * sc[33]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[O] + dqdci = +k_f * sc[28]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] -= dqdci; // dwdot[CH3]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + // d()/d[CH3] + dqdci = +k_f * sc[3]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[2]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 57: CH3 + OH <=> CH2 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[28]; + k_f = 0.04293 * exp(2.568 * logT - (2011.75958655411) * invT); + dlnkfdT = 2.568 * invT + (2011.75958655411) * invT2; + // reverse + phi_r = sc[5] * sc[31]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[28] - g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[5] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[28] -= q; // CH3 + wdot[31] += q; // CH2 + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[279] += dqdci; // dwdot[CH2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[31]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[338] -= dqdci; // dwdot[CH3]/d[H2O] + J[341] += dqdci; // dwdot[CH2]/d[H2O] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1741] += dqdci; // dwdot[H2O]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1767] += dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = -k_r * sc[5]; + J[1926] -= dqdci; // dwdot[OH]/d[CH2] + J[1927] += dqdci; // dwdot[H2O]/d[CH2] + J[1950] -= dqdci; // dwdot[CH3]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + + // reaction 58: CH3 + OH <=> CH2O + H2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[28]; + k_f = 16.5 * exp(0.973 * logT - (-1011.46549826749) * invT); + dlnkfdT = 0.973 * invT + (-1011.46549826749) * invT2; + // reverse + phi_r = sc[1] * sc[33]; + Kc = exp(-g_RT[1] + g_RT[4] + g_RT[28] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[1] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[4] -= q; // OH + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + // d()/d[H2] + dqdci = -k_r * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[90] -= dqdci; // dwdot[CH3]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[249] += dqdci; // dwdot[H2]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1737] += dqdci; // dwdot[H2]/d[CH3] + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[1]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 59: CH3 + OH <=> CH2OH + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[28]; + k_f = 30459 * exp(0.833 * logT - (1796.48349692285) * invT); + dlnkfdT = 0.833 * invT + (1796.48349692285) * invT2; + // reverse + phi_r = sc[2] * sc[44]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[2] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[28] -= q; // CH3 + wdot[44] += q; // CH2OH + // d()/d[H] + dqdci = -k_r * sc[44]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[168] += dqdci; // dwdot[CH2OH]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1780] += dqdci; // dwdot[CH2OH]/d[CH3] + // d()/d[CH2OH] + dqdci = -k_r * sc[2]; + J[2730] += dqdci; // dwdot[H]/d[CH2OH] + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2756] -= dqdci; // dwdot[CH3]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 60: CH3 + OH <=> CH3O + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[28]; + k_f = 1230 * exp(1.011 * logT - (6013.4391563664) * invT); + dlnkfdT = 1.011 * invT + (6013.4391563664) * invT2; + // reverse + phi_r = sc[2] * sc[35]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[28]) + (h_RT[2] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[H] + dqdci = -k_r * sc[35]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[152] -= dqdci; // dwdot[CH3]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[28]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[CH3] + dqdci = +k_f * sc[4]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[2]; + J[2172] += dqdci; // dwdot[H]/d[CH3O] + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 61: CH3 + HO2 <=> CH3O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[28]; + k_f = 1000000 * exp(0.269 * logT - (-345.961457740745) * invT); + dlnkfdT = 0.269 * invT + (-345.961457740745) * invT2; + // reverse + phi_r = sc[4] * sc[35]; + Kc = exp(-g_RT[4] + g_RT[10] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[28]) + (h_RT[4] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[28]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[648] -= dqdci; // dwdot[CH3]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH3] + dqdci = +k_f * sc[10]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 62: CH3O2 + O <=> CH3O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[29]; + k_f = 36000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[6] * sc[35]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[29]) + (h_RT[6] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[O] + dqdci = +k_f * sc[29]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[215] -= dqdci; // dwdot[CH3O2]/d[O] + J[221] += dqdci; // dwdot[CH3O]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[35]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[401] -= dqdci; // dwdot[CH3O2]/d[O2] + J[407] += dqdci; // dwdot[CH3O]/d[O2] + // d()/d[CH3O2] + dqdci = +k_f * sc[3]; + J[1801] -= dqdci; // dwdot[O]/d[CH3O2] + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[6]; + J[2173] -= dqdci; // dwdot[O]/d[CH3O] + J[2176] += dqdci; // dwdot[O2]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 63: CH3O2 + H <=> CH3O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[29]; + k_f = 96000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[35]; + Kc = exp(g_RT[2] - g_RT[4] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[29]) + (h_RT[4] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[H] + dqdci = +k_f * sc[29]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[153] -= dqdci; // dwdot[CH3O2]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[CH3O2] + dqdci = +k_f * sc[2]; + J[1800] -= dqdci; // dwdot[H]/d[CH3O2] + J[1802] += dqdci; // dwdot[OH]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 64: CH3O2 + HO2 <=> CH3O2H + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[29]; + k_f = 166000 * exp(-(-880.629165158259) * invT); + dlnkfdT = (-880.629165158259) * invT2; + // reverse + phi_r = sc[6] * sc[30]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[29] - g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[29]) + (h_RT[6] + h_RT[30])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + // d()/d[O2] + dqdci = -k_r * sc[30]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[401] -= dqdci; // dwdot[CH3O2]/d[O2] + J[402] += dqdci; // dwdot[CH3O2H]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[29]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[649] -= dqdci; // dwdot[CH3O2]/d[HO2] + J[650] += dqdci; // dwdot[CH3O2H]/d[HO2] + // d()/d[CH3O2] + dqdci = +k_f * sc[10]; + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1808] -= dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[6]; + J[1866] += dqdci; // dwdot[O2]/d[CH3O2H] + J[1870] -= dqdci; // dwdot[HO2]/d[CH3O2H] + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + + // reaction 65: CH3O2 + OH <=> CH3O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[29]; + k_f = 5110000000 * exp(-0.81 * logT); + dlnkfdT = -0.81 * invT; + // reverse + phi_r = sc[10] * sc[35]; + Kc = exp(g_RT[4] - g_RT[10] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[29]) + (h_RT[10] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[10] += q; // HO2 + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[OH] + dqdci = +k_f * sc[29]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + // d()/d[HO2] + dqdci = -k_r * sc[35]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[649] -= dqdci; // dwdot[CH3O2]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH3O2] + dqdci = +k_f * sc[4]; + J[1802] -= dqdci; // dwdot[OH]/d[CH3O2] + J[1808] += dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[10]; + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2180] += dqdci; // dwdot[HO2]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 66: CH3O2 + OH <=> CH3OH + O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[29]; + k_f = 222 * exp(1.04 * logT - (1787.92881360417) * invT); + dlnkfdT = 1.04 * invT + (1787.92881360417) * invT2; + // reverse + phi_r = sc[6] * sc[37]; + Kc = exp(g_RT[4] - g_RT[6] + g_RT[29] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[29]) + (h_RT[6] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[6] += q; // O2 + wdot[29] -= q; // CH3O2 + wdot[37] += q; // CH3OH + // d()/d[OH] + dqdci = +k_f * sc[29]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[254] += dqdci; // dwdot[O2]/d[OH] + J[277] -= dqdci; // dwdot[CH3O2]/d[OH] + J[285] += dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[O2] + dqdci = -k_r * sc[37]; + J[376] -= dqdci; // dwdot[OH]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[401] -= dqdci; // dwdot[CH3O2]/d[O2] + J[409] += dqdci; // dwdot[CH3OH]/d[O2] + // d()/d[CH3O2] + dqdci = +k_f * sc[4]; + J[1802] -= dqdci; // dwdot[OH]/d[CH3O2] + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1835] += dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/d[CH3OH] + dqdci = -k_r * sc[6]; + J[2298] -= dqdci; // dwdot[OH]/d[CH3OH] + J[2300] += dqdci; // dwdot[O2]/d[CH3OH] + J[2323] -= dqdci; // dwdot[CH3O2]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 67: CH3 + CH3O2 <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[29]; + k_f = 4.39 * exp(1.55 * logT - (-950.827890038018) * invT); + dlnkfdT = 1.55 * invT + (-950.827890038018) * invT2; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(g_RT[28] + g_RT[29] - g_RT[33] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[29]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] -= q; // CH3 + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + wdot[37] += q; // CH3OH + // d()/d[CH3] + dqdci = +k_f * sc[29]; + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1765] -= dqdci; // dwdot[CH3O2]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1773] += dqdci; // dwdot[CH3OH]/d[CH3] + // d()/d[CH3O2] + dqdci = +k_f * sc[28]; + J[1826] -= dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1835] += dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2322] -= dqdci; // dwdot[CH3]/d[CH3OH] + J[2323] -= dqdci; // dwdot[CH3O2]/d[CH3OH] + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 68: CH3O2 + HO2 => CH2O + H2O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[29]; + k_f = 24700 * exp(-(-790.05016531341) * invT); + dlnkfdT = (-790.05016531341) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + // d()/d[HO2] + dqdci = +k_f * sc[29]; + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[649] -= dqdci; // dwdot[CH3O2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + // d()/d[CH3O2] + dqdci = +k_f * sc[10]; + J[1803] += dqdci; // dwdot[H2O]/d[CH3O2] + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1808] -= dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 69: CH3O2H + HO2 <=> CH3O2 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[30]; + k_f = 0.041 * exp(2.5 * logT - (5135.82929120297) * invT); + dlnkfdT = 2.5 * invT + (5135.82929120297) * invT2; + // reverse + phi_r = sc[9] * sc[29]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[30]) + (h_RT[9] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[H2O2] + dqdci = -k_r * sc[29]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[587] += dqdci; // dwdot[CH3O2]/d[H2O2] + J[588] -= dqdci; // dwdot[CH3O2H]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[30]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[649] += dqdci; // dwdot[CH3O2]/d[HO2] + J[650] -= dqdci; // dwdot[CH3O2H]/d[HO2] + // d()/d[CH3O2] + dqdci = -k_r * sc[9]; + J[1807] += dqdci; // dwdot[H2O2]/d[CH3O2] + J[1808] -= dqdci; // dwdot[HO2]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[10]; + J[1869] += dqdci; // dwdot[H2O2]/d[CH3O2H] + J[1870] -= dqdci; // dwdot[HO2]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 70: CH3 + CH3O2 <=> 2 CH3O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[29]; + k_f = 543957 * exp(0.353 * logT - (-734.696332074891) * invT); + dlnkfdT = 0.353 * invT + (-734.696332074891) * invT2; + // reverse + phi_r = (sc[35] * sc[35]); + Kc = exp(g_RT[28] + g_RT[29] - 2.000000 * g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[29]) + (2.000000 * h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] -= q; // CH3 + wdot[29] -= q; // CH3O2 + wdot[35] += 2 * q; // CH3O + // d()/d[CH3] + dqdci = +k_f * sc[29]; + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1765] -= dqdci; // dwdot[CH3O2]/d[CH3] + J[1771] += 2 * dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O2] + dqdci = +k_f * sc[28]; + J[1826] -= dqdci; // dwdot[CH3]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += 2 * dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * 2.000000 * sc[35]; + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += 2 * dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += 2 * dqdT; // dwdot[CH3O]/dT + + // reaction 71: 2 CH3O2 => CH2O + CH3OH + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[29] * sc[29]); + k_f = 311000000 * exp(-1.61 * logT - (-528.88071576076) * invT); + dlnkfdT = -1.61 * invT + (-528.88071576076) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] += q; // O2 + wdot[29] -= 2 * q; // CH3O2 + wdot[33] += q; // CH2O + wdot[37] += q; // CH3OH + // d()/d[CH3O2] + dqdci = +k_f * 2.000000 * sc[29]; + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] += -2 * dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1835] += dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] += -2 * dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 72: 2 CH3O2 => 2 CH3O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[29] * sc[29]); + k_f = 14000000000 * exp(-1.61 * logT - (935.982998396779) * invT); + dlnkfdT = -1.61 * invT + (935.982998396779) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] += q; // O2 + wdot[29] -= 2 * q; // CH3O2 + wdot[35] += 2 * q; // CH3O + // d()/d[CH3O2] + dqdci = +k_f * 2.000000 * sc[29]; + J[1804] += dqdci; // dwdot[O2]/d[CH3O2] + J[1827] += -2 * dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += 2 * dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3811] += -2 * dqdT; // dwdot[CH3O2]/dT + J[3817] += 2 * dqdT; // dwdot[CH3O]/dT + + // reaction 73: CH3O2H + H <=> CH2O + H2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[30]; + k_f = 0.0629 * exp(3.01 * logT - (3526.03917729367) * invT); + dlnkfdT = 3.01 * invT + (3526.03917729367) * invT2; + // reverse + phi_r = sc[1] * sc[4] * sc[33]; + Kc = refC * exp(-g_RT[1] + g_RT[2] - g_RT[4] + g_RT[30] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = + invT * (-(h_RT[2] + h_RT[30]) + (h_RT[1] + h_RT[4] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[30] -= q; // CH3O2H + wdot[33] += q; // CH2O + // d()/d[H2] + dqdci = -k_r * sc[4] * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[66] += dqdci; // dwdot[OH]/d[H2] + J[92] -= dqdci; // dwdot[CH3O2H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[30]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[154] -= dqdci; // dwdot[CH3O2H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[1] * sc[33]; + J[249] += dqdci; // dwdot[H2]/d[OH] + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH3O2H] + dqdci = +k_f * sc[2]; + J[1861] += dqdci; // dwdot[H2]/d[CH3O2H] + J[1862] -= dqdci; // dwdot[H]/d[CH3O2H] + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1893] += dqdci; // dwdot[CH2O]/d[CH3O2H] + // d()/d[CH2O] + dqdci = -k_r * sc[1] * sc[4]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2076] -= dqdci; // dwdot[CH3O2H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 74: CH3O2H + H <=> CH3O2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[30]; + k_f = 5.51e-05 * exp(3.56 * logT - (1315.91158107934) * invT); + dlnkfdT = 3.56 * invT + (1315.91158107934) * invT2; + // reverse + phi_r = sc[1] * sc[29]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[30]) + (h_RT[1] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[H2] + dqdci = -k_r * sc[29]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[91] += dqdci; // dwdot[CH3O2]/d[H2] + J[92] -= dqdci; // dwdot[CH3O2H]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[30]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[153] += dqdci; // dwdot[CH3O2]/d[H] + J[154] -= dqdci; // dwdot[CH3O2H]/d[H] + // d()/d[CH3O2] + dqdci = -k_r * sc[1]; + J[1799] += dqdci; // dwdot[H2]/d[CH3O2] + J[1800] -= dqdci; // dwdot[H]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[2]; + J[1861] += dqdci; // dwdot[H2]/d[CH3O2H] + J[1862] -= dqdci; // dwdot[H]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 75: CH3O2H + H <=> CH3O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[30]; + k_f = 8.413e-06 * exp(3.83 * logT - (1056.75499818991) * invT); + dlnkfdT = 3.83 * invT + (1056.75499818991) * invT2; + // reverse + phi_r = sc[5] * sc[35]; + Kc = exp(g_RT[2] - g_RT[5] + g_RT[30] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[30]) + (h_RT[5] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[5] += q; // H2O + wdot[30] -= q; // CH3O2H + wdot[35] += q; // CH3O + // d()/d[H] + dqdci = +k_f * sc[30]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[154] -= dqdci; // dwdot[CH3O2H]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + // d()/d[H2O] + dqdci = -k_r * sc[35]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[340] -= dqdci; // dwdot[CH3O2H]/d[H2O] + J[345] += dqdci; // dwdot[CH3O]/d[H2O] + // d()/d[CH3O2H] + dqdci = +k_f * sc[2]; + J[1862] -= dqdci; // dwdot[H]/d[CH3O2H] + J[1865] += dqdci; // dwdot[H2O]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1895] += dqdci; // dwdot[CH3O]/d[CH3O2H] + // d()/d[CH3O] + dqdci = -k_r * sc[5]; + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2175] += dqdci; // dwdot[H2O]/d[CH3O] + J[2200] -= dqdci; // dwdot[CH3O2H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 77: CH2O2H <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[36]; + k_f = 2400000000000 * exp(-0.925 * logT - (788.540515315996) * invT); + dlnkfdT = -0.925 * invT + (788.540515315996) * invT2; + // reverse + phi_r = sc[4] * sc[33]; + Kc = refC * exp(-g_RT[4] - g_RT[33] + g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[36]) + (h_RT[4] + h_RT[33]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[33] += q; // CH2O + wdot[36] -= q; // CH2O2H + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[284] -= dqdci; // dwdot[CH2O2H]/d[OH] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2082] -= dqdci; // dwdot[CH2O2H]/d[CH2O] + // d()/d[CH2O2H] + dqdci = +k_f; + J[2236] += dqdci; // dwdot[OH]/d[CH2O2H] + J[2265] += dqdci; // dwdot[CH2O]/d[CH2O2H] + J[2268] -= dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3818] -= dqdT; // dwdot[CH2O2H]/dT + + // reaction 78: CH3O + OH <=> CH2O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[35]; + k_f = 0.00036192 * exp(2.4976 * logT - (950.802729204727) * invT); + dlnkfdT = 2.4976 * invT + (950.802729204727) * invT2; + // reverse + phi_r = sc[5] * sc[33]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[35]) + (h_RT[5] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[OH] + dqdci = +k_f * sc[35]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[283] -= dqdci; // dwdot[CH3O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[33]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[343] += dqdci; // dwdot[CH2O]/d[H2O] + J[345] -= dqdci; // dwdot[CH3O]/d[H2O] + // d()/d[CH2O] + dqdci = -k_r * sc[5]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[4]; + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2175] += dqdci; // dwdot[H2O]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 79: CH3O2H + O <=> CH2O2H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[30]; + k_f = 16000000 * exp(-(2390.27916257242) * invT); + dlnkfdT = (2390.27916257242) * invT2; + // reverse + phi_r = sc[4] * sc[36]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[30] - g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[30]) + (h_RT[4] + h_RT[36])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[30] -= q; // CH3O2H + wdot[36] += q; // CH2O2H + // d()/d[O] + dqdci = +k_f * sc[30]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[216] -= dqdci; // dwdot[CH3O2H]/d[O] + J[222] += dqdci; // dwdot[CH2O2H]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[36]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[284] += dqdci; // dwdot[CH2O2H]/d[OH] + // d()/d[CH3O2H] + dqdci = +k_f * sc[3]; + J[1863] -= dqdci; // dwdot[O]/d[CH3O2H] + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1896] += dqdci; // dwdot[CH2O2H]/d[CH3O2H] + // d()/d[CH2O2H] + dqdci = -k_r * sc[4]; + J[2235] -= dqdci; // dwdot[O]/d[CH2O2H] + J[2236] += dqdci; // dwdot[OH]/d[CH2O2H] + J[2262] -= dqdci; // dwdot[CH3O2H]/d[CH2O2H] + J[2268] += dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3818] += dqdT; // dwdot[CH2O2H]/dT + + // reaction 80: CH3O2H + O <=> CH3O2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[30]; + k_f = 8700000 * exp(-(2390.27916257242) * invT); + dlnkfdT = (2390.27916257242) * invT2; + // reverse + phi_r = sc[4] * sc[29]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[30]) + (h_RT[4] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[O] + dqdci = +k_f * sc[30]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[215] += dqdci; // dwdot[CH3O2]/d[O] + J[216] -= dqdci; // dwdot[CH3O2H]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[29]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[277] += dqdci; // dwdot[CH3O2]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + // d()/d[CH3O2] + dqdci = -k_r * sc[4]; + J[1801] -= dqdci; // dwdot[O]/d[CH3O2] + J[1802] += dqdci; // dwdot[OH]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[3]; + J[1863] -= dqdci; // dwdot[O]/d[CH3O2H] + J[1864] += dqdci; // dwdot[OH]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 81: CH3O2H + OH <=> CH3O2 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[30]; + k_f = 1100000 * exp(-(-219.905682956663) * invT); + dlnkfdT = (-219.905682956663) * invT2; + // reverse + phi_r = sc[5] * sc[29]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[29] + g_RT[30]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[30]) + (h_RT[5] + h_RT[29])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[29] += q; // CH3O2 + wdot[30] -= q; // CH3O2H + // d()/d[OH] + dqdci = +k_f * sc[30]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[277] += dqdci; // dwdot[CH3O2]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[29]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[339] += dqdci; // dwdot[CH3O2]/d[H2O] + J[340] -= dqdci; // dwdot[CH3O2H]/d[H2O] + // d()/d[CH3O2] + dqdci = -k_r * sc[5]; + J[1802] -= dqdci; // dwdot[OH]/d[CH3O2] + J[1803] += dqdci; // dwdot[H2O]/d[CH3O2] + J[1827] += dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] -= dqdci; // dwdot[CH3O2H]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = +k_f * sc[4]; + J[1864] -= dqdci; // dwdot[OH]/d[CH3O2H] + J[1865] += dqdci; // dwdot[H2O]/d[CH3O2H] + J[1889] += dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3811] += dqdT; // dwdot[CH3O2]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + + // reaction 82: CH3O2H + OH <=> CH2O2H + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[30]; + k_f = 720000 * exp(-(-129.829899777618) * invT); + dlnkfdT = (-129.829899777618) * invT2; + // reverse + phi_r = sc[5] * sc[36]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[36]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[30]) + (h_RT[5] + h_RT[36])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[30] -= q; // CH3O2H + wdot[36] += q; // CH2O2H + // d()/d[OH] + dqdci = +k_f * sc[30]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[278] -= dqdci; // dwdot[CH3O2H]/d[OH] + J[284] += dqdci; // dwdot[CH2O2H]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[36]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[340] -= dqdci; // dwdot[CH3O2H]/d[H2O] + J[346] += dqdci; // dwdot[CH2O2H]/d[H2O] + // d()/d[CH3O2H] + dqdci = +k_f * sc[4]; + J[1864] -= dqdci; // dwdot[OH]/d[CH3O2H] + J[1865] += dqdci; // dwdot[H2O]/d[CH3O2H] + J[1890] -= dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1896] += dqdci; // dwdot[CH2O2H]/d[CH3O2H] + // d()/d[CH2O2H] + dqdci = -k_r * sc[5]; + J[2236] -= dqdci; // dwdot[OH]/d[CH2O2H] + J[2237] += dqdci; // dwdot[H2O]/d[CH2O2H] + J[2262] -= dqdci; // dwdot[CH3O2H]/d[CH2O2H] + J[2268] += dqdci; // dwdot[CH2O2H]/d[CH2O2H] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3812] -= dqdT; // dwdot[CH3O2H]/dT + J[3818] += dqdT; // dwdot[CH2O2H]/dT + + // reaction 85: CH3OH + H <=> CH2OH + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[37]; + k_f = 0.00135 * exp(3.2 * logT - (1755.21973032686) * invT); + dlnkfdT = 3.2 * invT + (1755.21973032686) * invT2; + // reverse + phi_r = sc[1] * sc[44]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[37]) + (h_RT[1] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[H2] + dqdci = -k_r * sc[44]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[99] -= dqdci; // dwdot[CH3OH]/d[H2] + J[106] += dqdci; // dwdot[CH2OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[37]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[161] -= dqdci; // dwdot[CH3OH]/d[H] + J[168] += dqdci; // dwdot[CH2OH]/d[H] + // d()/d[CH3OH] + dqdci = +k_f * sc[2]; + J[2295] += dqdci; // dwdot[H2]/d[CH3OH] + J[2296] -= dqdci; // dwdot[H]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[1]; + J[2729] += dqdci; // dwdot[H2]/d[CH2OH] + J[2730] -= dqdci; // dwdot[H]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 86: CH3OH + H <=> CH3O + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[37]; + k_f = 0.041 * exp(2.658 * logT - (4640.16087538532) * invT); + dlnkfdT = 2.658 * invT + (4640.16087538532) * invT2; + // reverse + phi_r = sc[1] * sc[35]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[37]) + (h_RT[1] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[H2] + dqdci = -k_r * sc[35]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[97] += dqdci; // dwdot[CH3O]/d[H2] + J[99] -= dqdci; // dwdot[CH3OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[37]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[159] += dqdci; // dwdot[CH3O]/d[H] + J[161] -= dqdci; // dwdot[CH3OH]/d[H] + // d()/d[CH3O] + dqdci = -k_r * sc[1]; + J[2171] += dqdci; // dwdot[H2]/d[CH3O] + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[2]; + J[2295] += dqdci; // dwdot[H2]/d[CH3OH] + J[2296] -= dqdci; // dwdot[H]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 87: CH3OH + O <=> CH3O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[37]; + k_f = 1700000 * exp(-(1149.85008136378) * invT); + dlnkfdT = (1149.85008136378) * invT2; + // reverse + phi_r = sc[4] * sc[35]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[37]) + (h_RT[4] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[O] + dqdci = +k_f * sc[37]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[221] += dqdci; // dwdot[CH3O]/d[O] + J[223] -= dqdci; // dwdot[CH3OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[35]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[CH3O] + dqdci = -k_r * sc[4]; + J[2173] -= dqdci; // dwdot[O]/d[CH3O] + J[2174] += dqdci; // dwdot[OH]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[3]; + J[2297] -= dqdci; // dwdot[O]/d[CH3OH] + J[2298] += dqdci; // dwdot[OH]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 88: CH3OH + O <=> CH2OH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[37]; + k_f = 0.388 * exp(2.5 * logT - (1549.90733067854) * invT); + dlnkfdT = 2.5 * invT + (1549.90733067854) * invT2; + // reverse + phi_r = sc[4] * sc[44]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[37]) + (h_RT[4] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[O] + dqdci = +k_f * sc[37]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[223] -= dqdci; // dwdot[CH3OH]/d[O] + J[230] += dqdci; // dwdot[CH2OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[44]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH3OH] + dqdci = +k_f * sc[3]; + J[2297] -= dqdci; // dwdot[O]/d[CH3OH] + J[2298] += dqdci; // dwdot[OH]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[4]; + J[2731] -= dqdci; // dwdot[O]/d[CH2OH] + J[2732] += dqdci; // dwdot[OH]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 89: CH3OH + OH <=> CH3O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[37]; + k_f = 0.00015 * exp(3.03 * logT - (-383.954316009001) * invT); + dlnkfdT = 3.03 * invT + (-383.954316009001) * invT2; + // reverse + phi_r = sc[5] * sc[35]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[37]) + (h_RT[5] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[OH] + dqdci = +k_f * sc[37]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[283] += dqdci; // dwdot[CH3O]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[35]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[345] += dqdci; // dwdot[CH3O]/d[H2O] + J[347] -= dqdci; // dwdot[CH3OH]/d[H2O] + // d()/d[CH3O] + dqdci = -k_r * sc[5]; + J[2174] -= dqdci; // dwdot[OH]/d[CH3O] + J[2175] += dqdci; // dwdot[H2O]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[4]; + J[2298] -= dqdci; // dwdot[OH]/d[CH3OH] + J[2299] += dqdci; // dwdot[H2O]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 90: CH3OH + OH <=> CH2OH + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[37]; + k_f = 0.0308 * exp(2.65 * logT - (-405.944884304667) * invT); + dlnkfdT = 2.65 * invT + (-405.944884304667) * invT2; + // reverse + phi_r = sc[5] * sc[44]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[37]) + (h_RT[5] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[37]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[285] -= dqdci; // dwdot[CH3OH]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[44]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[347] -= dqdci; // dwdot[CH3OH]/d[H2O] + J[354] += dqdci; // dwdot[CH2OH]/d[H2O] + // d()/d[CH3OH] + dqdci = +k_f * sc[4]; + J[2298] -= dqdci; // dwdot[OH]/d[CH3OH] + J[2299] += dqdci; // dwdot[H2O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[5]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2733] += dqdci; // dwdot[H2O]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 91: CH3O + HO2 <=> CH3OH + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[35]; + k_f = 140000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[6] * sc[37]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[35]) + (h_RT[6] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[O2] + dqdci = -k_r * sc[37]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[407] -= dqdci; // dwdot[CH3O]/d[O2] + J[409] += dqdci; // dwdot[CH3OH]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[35]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[655] -= dqdci; // dwdot[CH3O]/d[HO2] + J[657] += dqdci; // dwdot[CH3OH]/d[HO2] + // d()/d[CH3O] + dqdci = +k_f * sc[10]; + J[2176] += dqdci; // dwdot[O2]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[6]; + J[2300] += dqdci; // dwdot[O2]/d[CH3OH] + J[2304] -= dqdci; // dwdot[HO2]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 92: CH3OH + O2 <=> CH2OH + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[37]; + k_f = 0.358 * exp(2.27 * logT - (21519.8091048059) * invT); + dlnkfdT = 2.27 * invT + (21519.8091048059) * invT2; + // reverse + phi_r = sc[10] * sc[44]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[37]) + (h_RT[10] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[O2] + dqdci = +k_f * sc[37]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[409] -= dqdci; // dwdot[CH3OH]/d[O2] + J[416] += dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[44]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[657] -= dqdci; // dwdot[CH3OH]/d[HO2] + J[664] += dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH3OH] + dqdci = +k_f * sc[6]; + J[2300] -= dqdci; // dwdot[O2]/d[CH3OH] + J[2304] += dqdci; // dwdot[HO2]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[10]; + J[2734] -= dqdci; // dwdot[O2]/d[CH2OH] + J[2738] += dqdci; // dwdot[HO2]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 93: CH3OH + HO2 <=> CH3O + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[37]; + k_f = 1220000 * exp(-(10099.9107343668) * invT); + dlnkfdT = (10099.9107343668) * invT2; + // reverse + phi_r = sc[9] * sc[35]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[37]) + (h_RT[9] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[H2O2] + dqdci = -k_r * sc[35]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[593] += dqdci; // dwdot[CH3O]/d[H2O2] + J[595] -= dqdci; // dwdot[CH3OH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[37]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + J[657] -= dqdci; // dwdot[CH3OH]/d[HO2] + // d()/d[CH3O] + dqdci = -k_r * sc[9]; + J[2179] += dqdci; // dwdot[H2O2]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[10]; + J[2303] += dqdci; // dwdot[H2O2]/d[CH3OH] + J[2304] -= dqdci; // dwdot[HO2]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 94: CH3OH + HO2 <=> CH2OH + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[37]; + k_f = 26100000 * exp(-(9451.5160604774) * invT); + dlnkfdT = (9451.5160604774) * invT2; + // reverse + phi_r = sc[9] * sc[44]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[37]) + (h_RT[9] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[H2O2] + dqdci = -k_r * sc[44]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[595] -= dqdci; // dwdot[CH3OH]/d[H2O2] + J[602] += dqdci; // dwdot[CH2OH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[37]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[657] -= dqdci; // dwdot[CH3OH]/d[HO2] + J[664] += dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH3OH] + dqdci = +k_f * sc[10]; + J[2303] += dqdci; // dwdot[H2O2]/d[CH3OH] + J[2304] -= dqdci; // dwdot[HO2]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[9]; + J[2737] += dqdci; // dwdot[H2O2]/d[CH2OH] + J[2738] -= dqdci; // dwdot[HO2]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 95: CH3 + CH3OH <=> CH3O + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[37]; + k_f = 0.00322 * exp(2.425 * logT - (4317.34738427159) * invT); + dlnkfdT = 2.425 * invT + (4317.34738427159) * invT2; + // reverse + phi_r = sc[27] * sc[35]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[37]) + (h_RT[27] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[CH4] + dqdci = -k_r * sc[35]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1709] += dqdci; // dwdot[CH3O]/d[CH4] + J[1711] -= dqdci; // dwdot[CH3OH]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[37]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + J[1773] -= dqdci; // dwdot[CH3OH]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[27]; + J[2197] += dqdci; // dwdot[CH4]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[28]; + J[2321] += dqdci; // dwdot[CH4]/d[CH3OH] + J[2322] -= dqdci; // dwdot[CH3]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 96: CH3OH + HCO <=> CH2O + CH2OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[32] * sc[37]; + k_f = 0.00963 * exp(2.9 * logT - (6597.17048869988) * invT); + dlnkfdT = 2.9 * invT + (6597.17048869988) * invT2; + // reverse + phi_r = sc[33] * sc[44]; + Kc = exp(g_RT[32] - g_RT[33] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[37]) + (h_RT[33] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] -= q; // HCO + wdot[33] += q; // CH2O + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[HCO] + dqdci = +k_f * sc[37]; + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2021] -= dqdci; // dwdot[CH3OH]/d[HCO] + J[2028] += dqdci; // dwdot[CH2OH]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[44]; + J[2078] -= dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2083] -= dqdci; // dwdot[CH3OH]/d[CH2O] + J[2090] += dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH3OH] + dqdci = +k_f * sc[32]; + J[2326] -= dqdci; // dwdot[HCO]/d[CH3OH] + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[33]; + J[2760] -= dqdci; // dwdot[HCO]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 97: CH3O + CH3OH <=> CH2OH + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[35] * sc[37]; + k_f = 300000 * exp(-(2050.10469648843) * invT); + dlnkfdT = (2050.10469648843) * invT2; + // reverse + phi_r = sc[37] * sc[44]; + Kc = exp(g_RT[35] + g_RT[37] - g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35] + h_RT[37]) + (h_RT[37] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[35] -= q; // CH3O + wdot[44] += q; // CH2OH + // d()/d[CH3O] + dqdci = +k_f * sc[37]; + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2214] += dqdci; // dwdot[CH2OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[35] - k_r * sc[44]; + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[37]; + J[2763] -= dqdci; // dwdot[CH3O]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 98: CH3O2 + CH3OH <=> CH3O + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[37]; + k_f = 7.94e-10 * exp(4.71 * logT - (6843.74665494419) * invT); + dlnkfdT = 4.71 * invT + (6843.74665494419) * invT2; + // reverse + phi_r = sc[30] * sc[35]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[37]) + (h_RT[30] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[CH3O2] + dqdci = +k_f * sc[37]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + J[1835] -= dqdci; // dwdot[CH3OH]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[35]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1895] += dqdci; // dwdot[CH3O]/d[CH3O2H] + J[1897] -= dqdci; // dwdot[CH3OH]/d[CH3O2H] + // d()/d[CH3O] + dqdci = -k_r * sc[30]; + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2200] += dqdci; // dwdot[CH3O2H]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[29]; + J[2323] -= dqdci; // dwdot[CH3O2]/d[CH3OH] + J[2324] += dqdci; // dwdot[CH3O2H]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 99: CH2OH + O2 <=> CH2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[44]; + k_f = 72000000 * exp(-(1880.01746344643) * invT); + dlnkfdT = (1880.01746344643) * invT2; + // reverse + phi_r = sc[10] * sc[33]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[44]) + (h_RT[10] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[O2] + dqdci = +k_f * sc[44]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[416] -= dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[33]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[664] -= dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[10]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[6]; + J[2734] -= dqdci; // dwdot[O2]/d[CH2OH] + J[2738] += dqdci; // dwdot[HO2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 100: CH2OH + O2 <=> CH2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[44]; + k_f = 29000000000 * exp(-1.5 * logT); + dlnkfdT = -1.5 * invT; + // reverse + phi_r = sc[10] * sc[33]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[44]) + (h_RT[10] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[O2] + dqdci = +k_f * sc[44]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[416] -= dqdci; // dwdot[CH2OH]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[33]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[664] -= dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[10]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[6]; + J[2734] -= dqdci; // dwdot[O2]/d[CH2OH] + J[2738] += dqdci; // dwdot[HO2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 101: CH2OH + H <=> CH2O + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[44]; + k_f = 4 * exp(1.86 * logT - (73.9728498732938) * invT); + dlnkfdT = 1.86 * invT + (73.9728498732938) * invT2; + // reverse + phi_r = sc[1] * sc[33]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[44]) + (h_RT[1] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[H2] + dqdci = -k_r * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + J[106] -= dqdci; // dwdot[CH2OH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[44]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + J[168] -= dqdci; // dwdot[CH2OH]/d[H] + // d()/d[CH2O] + dqdci = -k_r * sc[1]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[2]; + J[2729] += dqdci; // dwdot[H2]/d[CH2OH] + J[2730] -= dqdci; // dwdot[H]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 102: CH2OH + HO2 <=> CH2O + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[44]; + k_f = 12000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[9] * sc[33]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[44]) + (h_RT[9] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[H2O2] + dqdci = -k_r * sc[33]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[591] += dqdci; // dwdot[CH2O]/d[H2O2] + J[602] -= dqdci; // dwdot[CH2OH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[44]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[664] -= dqdci; // dwdot[CH2OH]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[9]; + J[2055] += dqdci; // dwdot[H2O2]/d[CH2O] + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[10]; + J[2737] += dqdci; // dwdot[H2O2]/d[CH2OH] + J[2738] -= dqdci; // dwdot[HO2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 103: CH2OH + CH3O2 <=> CH2O + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[44]; + k_f = 6.18752e-07 * exp(2.69 * logT - (-1725.02673037858) * invT); + dlnkfdT = 2.69 * invT + (-1725.02673037858) * invT2; + // reverse + phi_r = sc[30] * sc[33]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[44]) + (h_RT[30] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[CH3O2] + dqdci = +k_f * sc[44]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1842] -= dqdci; // dwdot[CH2OH]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[33]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1893] += dqdci; // dwdot[CH2O]/d[CH3O2H] + J[1904] -= dqdci; // dwdot[CH2OH]/d[CH3O2H] + // d()/d[CH2O] + dqdci = -k_r * sc[30]; + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2076] += dqdci; // dwdot[CH3O2H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[29]; + J[2757] -= dqdci; // dwdot[CH3O2]/d[CH2OH] + J[2758] += dqdci; // dwdot[CH3O2H]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 104: CH2OH + CH3O <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[35] * sc[44]; + k_f = 24000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(-g_RT[33] + g_RT[35] - g_RT[37] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35] + h_RT[44]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + wdot[44] -= q; // CH2OH + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[44]; + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + J[2214] -= dqdci; // dwdot[CH2OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] -= dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = +k_f * sc[35]; + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2763] -= dqdci; // dwdot[CH3O]/d[CH2OH] + J[2765] += dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 105: CH2OH + OH <=> CH2O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[44]; + k_f = 24000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[33]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[44]) + (h_RT[5] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[44]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[292] -= dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[33]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[343] += dqdci; // dwdot[CH2O]/d[H2O] + J[354] -= dqdci; // dwdot[CH2OH]/d[H2O] + // d()/d[CH2O] + dqdci = -k_r * sc[5]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[4]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2733] += dqdci; // dwdot[H2O]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 106: CH2OH + O <=> CH2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[44]; + k_f = 42000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[33]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[44]) + (h_RT[4] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[O] + dqdci = +k_f * sc[44]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[230] -= dqdci; // dwdot[CH2OH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[33]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[292] -= dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH2O] + dqdci = -k_r * sc[4]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[3]; + J[2731] -= dqdci; // dwdot[O]/d[CH2OH] + J[2732] += dqdci; // dwdot[OH]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 107: 2 CH2OH <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[44] * sc[44]); + k_f = 3000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(-g_RT[33] - g_RT[37] + 2.000000 * g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[44]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[37] += q; // CH3OH + wdot[44] -= 2 * q; // CH2OH + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + J[2090] += -2 * dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += -2 * dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = +k_f * 2.000000 * sc[44]; + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2765] += dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += -2 * dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3826] += -2 * dqdT; // dwdot[CH2OH]/dT + + // reaction 108: CH3O + O2 <=> CH2O + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[35]; + k_f = 61770 * exp(0.009 * logT - (1302.82794776842) * invT); + dlnkfdT = 0.009 * invT + (1302.82794776842) * invT2; + // reverse + phi_r = sc[10] * sc[33]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[35]) + (h_RT[10] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[O2] + dqdci = +k_f * sc[35]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[407] -= dqdci; // dwdot[CH3O]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[33]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[655] -= dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[10]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[6]; + J[2176] -= dqdci; // dwdot[O2]/d[CH3O] + J[2180] += dqdci; // dwdot[HO2]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 109: CH3O + H <=> CH2O + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[35]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[33]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[35]) + (h_RT[1] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[H2] + dqdci = -k_r * sc[33]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[95] += dqdci; // dwdot[CH2O]/d[H2] + J[97] -= dqdci; // dwdot[CH3O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[35]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[157] += dqdci; // dwdot[CH2O]/d[H] + J[159] -= dqdci; // dwdot[CH3O]/d[H] + // d()/d[CH2O] + dqdci = -k_r * sc[1]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[2]; + J[2171] += dqdci; // dwdot[H2]/d[CH3O] + J[2172] -= dqdci; // dwdot[H]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 110: CH3O + HO2 <=> CH2O + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[35]; + k_f = 301000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[9] * sc[33]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[35]) + (h_RT[9] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[H2O2] + dqdci = -k_r * sc[33]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[591] += dqdci; // dwdot[CH2O]/d[H2O2] + J[593] -= dqdci; // dwdot[CH3O]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[35]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[655] -= dqdci; // dwdot[CH3O]/d[HO2] + // d()/d[CH2O] + dqdci = -k_r * sc[9]; + J[2055] += dqdci; // dwdot[H2O2]/d[CH2O] + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[10]; + J[2179] += dqdci; // dwdot[H2O2]/d[CH3O] + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 111: CH3 + CH3O <=> CH2O + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[35]; + k_f = 12000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[27] * sc[33]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[35]) + (h_RT[27] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[CH4] + dqdci = -k_r * sc[33]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1707] += dqdci; // dwdot[CH2O]/d[CH4] + J[1709] -= dqdci; // dwdot[CH3O]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[35]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1771] -= dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[27]; + J[2073] += dqdci; // dwdot[CH4]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[28]; + J[2197] += dqdci; // dwdot[CH4]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 112: 2 CH3O <=> CH2O + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[35] * sc[35]); + k_f = 0.144 * exp(2.45 * logT - (-1137.26966471867) * invT); + dlnkfdT = 2.45 * invT + (-1137.26966471867) * invT2; + // reverse + phi_r = sc[33] * sc[37]; + Kc = exp(-g_RT[33] + 2.000000 * g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[35]) + (h_RT[33] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[35] -= 2 * q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[CH2O] + dqdci = -k_r * sc[37]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] += -2 * dqdci; // dwdot[CH3O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * 2.000000 * sc[35]; + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] += -2 * dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[33]; + J[2327] += dqdci; // dwdot[CH2O]/d[CH3OH] + J[2329] += -2 * dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] += -2 * dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 115: CH2O + O2 <=> HCO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[33]; + k_f = 8070000000 * exp(-(26881.8342872881) * invT); + dlnkfdT = (26881.8342872881) * invT2; + // reverse + phi_r = sc[10] * sc[32]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[33]) + (h_RT[10] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[O2] + dqdci = +k_f * sc[33]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[405] -= dqdci; // dwdot[CH2O]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[32]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] -= dqdci; // dwdot[CH2O]/d[HO2] + // d()/d[HCO] + dqdci = -k_r * sc[10]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[1994] += dqdci; // dwdot[HO2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[6]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2056] += dqdci; // dwdot[HO2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 116: CH2O + O <=> HCO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[33]; + k_f = 6260 * exp(1.15 * logT - (1137.26966471867) * invT); + dlnkfdT = 1.15 * invT + (1137.26966471867) * invT2; + // reverse + phi_r = sc[4] * sc[32]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[33]) + (h_RT[4] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[O] + dqdci = +k_f * sc[33]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[219] -= dqdci; // dwdot[CH2O]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[32]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[280] += dqdci; // dwdot[HCO]/d[OH] + J[281] -= dqdci; // dwdot[CH2O]/d[OH] + // d()/d[HCO] + dqdci = -k_r * sc[4]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[3]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2050] += dqdci; // dwdot[OH]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 117: CH2O + H <=> H2 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[33]; + k_f = 0.106912 * exp(2.7309 * logT - (949.640298706719) * invT); + dlnkfdT = 2.7309 * invT + (949.640298706719) * invT2; + // reverse + phi_r = sc[1] * sc[32]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[33]) + (h_RT[1] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[H2] + dqdci = -k_r * sc[32]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[94] += dqdci; // dwdot[HCO]/d[H2] + J[95] -= dqdci; // dwdot[CH2O]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[33]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[156] += dqdci; // dwdot[HCO]/d[H] + J[157] -= dqdci; // dwdot[CH2O]/d[H] + // d()/d[HCO] + dqdci = -k_r * sc[1]; + J[1985] += dqdci; // dwdot[H2]/d[HCO] + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[2]; + J[2047] += dqdci; // dwdot[H2]/d[CH2O] + J[2048] -= dqdci; // dwdot[H]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 118: CH2O + OH <=> H2O + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[33]; + k_f = 2185 * exp(1.1782 * logT - (-289.862863836835) * invT); + dlnkfdT = 1.1782 * invT + (-289.862863836835) * invT2; + // reverse + phi_r = sc[5] * sc[32]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[33]) + (h_RT[5] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[OH] + dqdci = +k_f * sc[33]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[280] += dqdci; // dwdot[HCO]/d[OH] + J[281] -= dqdci; // dwdot[CH2O]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[32]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[342] += dqdci; // dwdot[HCO]/d[H2O] + J[343] -= dqdci; // dwdot[CH2O]/d[H2O] + // d()/d[HCO] + dqdci = -k_r * sc[5]; + J[1988] -= dqdci; // dwdot[OH]/d[HCO] + J[1989] += dqdci; // dwdot[H2O]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[4]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 119: CH2O + HO2 <=> H2O2 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[33]; + k_f = 7.1e-09 * exp(4.517 * logT - (3311.16566099506) * invT); + dlnkfdT = 4.517 * invT + (3311.16566099506) * invT2; + // reverse + phi_r = sc[9] * sc[32]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[33]) + (h_RT[9] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[H2O2] + dqdci = -k_r * sc[32]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[590] += dqdci; // dwdot[HCO]/d[H2O2] + J[591] -= dqdci; // dwdot[CH2O]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[33]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] -= dqdci; // dwdot[CH2O]/d[HO2] + // d()/d[HCO] + dqdci = -k_r * sc[9]; + J[1993] += dqdci; // dwdot[H2O2]/d[HCO] + J[1994] -= dqdci; // dwdot[HO2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[10]; + J[2055] += dqdci; // dwdot[H2O2]/d[CH2O] + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 120: CH2O + CH3 <=> CH4 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[33]; + k_f = 2.93e-08 * exp(4.3 * logT - (1424.60638089316) * invT); + dlnkfdT = 4.3 * invT + (1424.60638089316) * invT2; + // reverse + phi_r = sc[27] * sc[32]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[33]) + (h_RT[27] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[CH4] + dqdci = -k_r * sc[32]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1706] += dqdci; // dwdot[HCO]/d[CH4] + J[1707] -= dqdci; // dwdot[CH2O]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[33]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1769] -= dqdci; // dwdot[CH2O]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[27]; + J[2011] += dqdci; // dwdot[CH4]/d[HCO] + J[2012] -= dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[28]; + J[2073] += dqdci; // dwdot[CH4]/d[CH2O] + J[2074] -= dqdci; // dwdot[CH3]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 121: CH2O + CH3O <=> CH3OH + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[33] * sc[35]; + k_f = 662000 * exp(-(1154.37903135603) * invT); + dlnkfdT = (1154.37903135603) * invT2; + // reverse + phi_r = sc[32] * sc[37]; + Kc = exp(-g_RT[32] + g_RT[33] + g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[35]) + (h_RT[32] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[HCO] + dqdci = -k_r * sc[37]; + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + J[2019] -= dqdci; // dwdot[CH3O]/d[HCO] + J[2021] += dqdci; // dwdot[CH3OH]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[35]; + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + J[2083] += dqdci; // dwdot[CH3OH]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[33]; + J[2202] += dqdci; // dwdot[HCO]/d[CH3O] + J[2203] -= dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[32]; + J[2326] += dqdci; // dwdot[HCO]/d[CH3OH] + J[2327] -= dqdci; // dwdot[CH2O]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 122: CH2O + CH3O2 <=> CH3O2H + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[33]; + k_f = 1990000 * exp(-(5867.50632328303) * invT); + dlnkfdT = (5867.50632328303) * invT2; + // reverse + phi_r = sc[30] * sc[32]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[33]) + (h_RT[30] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[CH3O2] + dqdci = +k_f * sc[33]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1830] += dqdci; // dwdot[HCO]/d[CH3O2] + J[1831] -= dqdci; // dwdot[CH2O]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[32]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1892] += dqdci; // dwdot[HCO]/d[CH3O2H] + J[1893] -= dqdci; // dwdot[CH2O]/d[CH3O2H] + // d()/d[HCO] + dqdci = -k_r * sc[30]; + J[2013] -= dqdci; // dwdot[CH3O2]/d[HCO] + J[2014] += dqdci; // dwdot[CH3O2H]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[29]; + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2076] += dqdci; // dwdot[CH3O2H]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 123: CH2O + OH => CO + H + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[33]; + k_f = 256500 * exp(0.693 * logT - (4714.48597692468) * invT); + dlnkfdT = 0.693 * invT + (4714.48597692468) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[26] += q; // CO + wdot[33] -= q; // CH2O + // d()/d[OH] + dqdci = +k_f * sc[33]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[281] -= dqdci; // dwdot[CH2O]/d[OH] + // d()/d[CH2O] + dqdci = +k_f * sc[4]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2051] += dqdci; // dwdot[H2O]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 126: HCO + O2 <=> CO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[32]; + k_f = 12000 * exp(0.807 * logT - (-365.838516040031) * invT); + dlnkfdT = 0.807 * invT + (-365.838516040031) * invT2; + // reverse + phi_r = sc[10] * sc[26]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[32]) + (h_RT[10] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[O2] + dqdci = +k_f * sc[32]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[404] -= dqdci; // dwdot[HCO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[26]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[652] -= dqdci; // dwdot[HCO]/d[HO2] + // d()/d[CO] + dqdci = -k_r * sc[10]; + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1622] += dqdci; // dwdot[HO2]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[6]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[1994] += dqdci; // dwdot[HO2]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 127: HCO + O <=> CO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[32]; + k_f = 30200000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[26]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[32]) + (h_RT[4] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[O] + dqdci = +k_f * sc[32]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[212] += dqdci; // dwdot[CO]/d[O] + J[218] -= dqdci; // dwdot[HCO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[26]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[280] -= dqdci; // dwdot[HCO]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[4]; + J[1615] -= dqdci; // dwdot[O]/d[CO] + J[1616] += dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[3]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 128: H + HCO <=> CO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[32]; + k_f = 9360000 * exp(0.325 * logT - (-64.4117332230041) * invT); + dlnkfdT = 0.325 * invT + (-64.4117332230041) * invT2; + // reverse + phi_r = sc[1] * sc[26]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[32]) + (h_RT[1] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[H2] + dqdci = -k_r * sc[26]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[88] += dqdci; // dwdot[CO]/d[H2] + J[94] -= dqdci; // dwdot[HCO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[32]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[1]; + J[1613] += dqdci; // dwdot[H2]/d[CO] + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[2]; + J[1985] += dqdci; // dwdot[H2]/d[HCO] + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 129: HCO + OH <=> CO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[32]; + k_f = 30110000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[26]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[32]) + (h_RT[5] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[OH] + dqdci = +k_f * sc[32]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[280] -= dqdci; // dwdot[HCO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[26]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[336] += dqdci; // dwdot[CO]/d[H2O] + J[342] -= dqdci; // dwdot[HCO]/d[H2O] + // d()/d[CO] + dqdci = -k_r * sc[5]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1617] += dqdci; // dwdot[H2O]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[4]; + J[1988] -= dqdci; // dwdot[OH]/d[HCO] + J[1989] += dqdci; // dwdot[H2O]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 130: CH3 + HCO <=> CH4 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[32]; + k_f = 26500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[27]; + Kc = exp(-g_RT[26] - g_RT[27] + g_RT[28] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[32]) + (h_RT[26] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[32] -= q; // HCO + // d()/d[CO] + dqdci = -k_r * sc[27]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1639] += dqdci; // dwdot[CH4]/d[CO] + J[1640] -= dqdci; // dwdot[CH3]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[CH4] + dqdci = -k_r * sc[26]; + J[1700] += dqdci; // dwdot[CO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1706] -= dqdci; // dwdot[HCO]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[32]; + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1768] -= dqdci; // dwdot[HCO]/d[CH3] + // d()/d[HCO] + dqdci = +k_f * sc[28]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2011] += dqdci; // dwdot[CH4]/d[HCO] + J[2012] -= dqdci; // dwdot[CH3]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 131: 2 HCO <=> CH2O + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[32] * sc[32]); + k_f = 27000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[33]; + Kc = exp(-g_RT[26] + 2.000000 * g_RT[32] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[32]) + (h_RT[26] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= 2 * q; // HCO + wdot[33] += q; // CH2O + // d()/d[CO] + dqdci = -k_r * sc[33]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] += -2 * dqdci; // dwdot[HCO]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + // d()/d[HCO] + dqdci = +k_f * 2.000000 * sc[32]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] += -2 * dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[26]; + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2078] += -2 * dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] += -2 * dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 132: HCO + O <=> CO2 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[32]; + k_f = 30000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[2] * sc[25]; + Kc = exp(-g_RT[2] + g_RT[3] - g_RT[25] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[32]) + (h_RT[2] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[25] += q; // CO2 + wdot[32] -= q; // HCO + // d()/d[H] + dqdci = -k_r * sc[25]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[149] += dqdci; // dwdot[CO2]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[32]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[218] -= dqdci; // dwdot[HCO]/d[O] + // d()/d[CO2] + dqdci = -k_r * sc[2]; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1582] -= dqdci; // dwdot[HCO]/d[CO2] + // d()/d[HCO] + dqdci = +k_f * sc[3]; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2009] += dqdci; // dwdot[CO2]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 133: HCO + HO2 => CO2 + H + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[32]; + k_f = 30000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[25] += q; // CO2 + wdot[32] -= q; // HCO + // d()/d[HO2] + dqdci = +k_f * sc[32]; + J[622] += dqdci; // dwdot[H]/d[HO2] + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[645] += dqdci; // dwdot[CO2]/d[HO2] + J[652] -= dqdci; // dwdot[HCO]/d[HO2] + // d()/d[HCO] + dqdci = +k_f * sc[10]; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[1994] -= dqdci; // dwdot[HO2]/d[HCO] + J[2009] += dqdci; // dwdot[CO2]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 134: 2 HCO => 2 CO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[32] * sc[32]); + k_f = 3000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[1] += q; // H2 + wdot[26] += 2 * q; // CO + wdot[32] -= 2 * q; // HCO + // d()/d[HCO] + dqdci = +k_f * 2.000000 * sc[32]; + J[1985] += dqdci; // dwdot[H2]/d[HCO] + J[2010] += 2 * dqdci; // dwdot[CO]/d[HCO] + J[2016] += -2 * dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3814] += -2 * dqdT; // dwdot[HCO]/dT + + // reaction 139: 2 CH3 <=> C2H5 + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = (sc[28] * sc[28]); + k_f = 310000000 * exp(-0.362 * logT - (6729.26486347361) * invT); + dlnkfdT = -0.362 * invT + (6729.26486347361) * invT2; + // reverse + phi_r = sc[2] * sc[38]; + Kc = exp(-g_RT[2] + 2.000000 * g_RT[28] - g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[28]) + (h_RT[2] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[28] -= 2 * q; // CH3 + wdot[38] += q; // C2H5 + // d()/d[H] + dqdci = -k_r * sc[38]; + J[126] += dqdci; // dwdot[H]/d[H] + J[152] += -2 * dqdci; // dwdot[CH3]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + // d()/d[CH3] + dqdci = +k_f * 2.000000 * sc[28]; + J[1738] += dqdci; // dwdot[H]/d[CH3] + J[1764] += -2 * dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[2]; + J[2358] += dqdci; // dwdot[H]/d[C2H5] + J[2384] += -2 * dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3810] += -2 * dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + + // reaction 140: C2H6 + O2 <=> C2H5 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[39]; + k_f = 60300000 * exp(-(26101.8484552908) * invT); + dlnkfdT = (26101.8484552908) * invT2; + // reverse + phi_r = sc[10] * sc[38]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[39]) + (h_RT[10] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[O2] + dqdci = +k_f * sc[39]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[410] += dqdci; // dwdot[C2H5]/d[O2] + J[411] -= dqdci; // dwdot[C2H6]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[38]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[658] += dqdci; // dwdot[C2H5]/d[HO2] + J[659] -= dqdci; // dwdot[C2H6]/d[HO2] + // d()/d[C2H5] + dqdci = -k_r * sc[10]; + J[2362] -= dqdci; // dwdot[O2]/d[C2H5] + J[2366] += dqdci; // dwdot[HO2]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[6]; + J[2424] -= dqdci; // dwdot[O2]/d[C2H6] + J[2428] += dqdci; // dwdot[HO2]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 141: C2H6 + O <=> C2H5 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[39]; + k_f = 3.55 * exp(2.4 * logT - (2933.75316164152) * invT); + dlnkfdT = 2.4 * invT + (2933.75316164152) * invT2; + // reverse + phi_r = sc[4] * sc[38]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[39]) + (h_RT[4] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[O] + dqdci = +k_f * sc[39]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[224] += dqdci; // dwdot[C2H5]/d[O] + J[225] -= dqdci; // dwdot[C2H6]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[38]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[286] += dqdci; // dwdot[C2H5]/d[OH] + J[287] -= dqdci; // dwdot[C2H6]/d[OH] + // d()/d[C2H5] + dqdci = -k_r * sc[4]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2360] += dqdci; // dwdot[OH]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[3]; + J[2421] -= dqdci; // dwdot[O]/d[C2H6] + J[2422] += dqdci; // dwdot[OH]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 142: C2H6 + H <=> C2H5 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[39]; + k_f = 0.00735 * exp(3.1 * logT - (2687.1769953972) * invT); + dlnkfdT = 3.1 * invT + (2687.1769953972) * invT2; + // reverse + phi_r = sc[1] * sc[38]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[39]) + (h_RT[1] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[H2] + dqdci = -k_r * sc[38]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[100] += dqdci; // dwdot[C2H5]/d[H2] + J[101] -= dqdci; // dwdot[C2H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[39]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + J[163] -= dqdci; // dwdot[C2H6]/d[H] + // d()/d[C2H5] + dqdci = -k_r * sc[1]; + J[2357] += dqdci; // dwdot[H2]/d[C2H5] + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[2]; + J[2419] += dqdci; // dwdot[H2]/d[C2H6] + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 143: C2H6 + H <=> C2H5 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[39]; + k_f = 326000000 * exp(-(6894.06832152466) * invT); + dlnkfdT = (6894.06832152466) * invT2; + // reverse + phi_r = sc[1] * sc[38]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[39]) + (h_RT[1] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[H2] + dqdci = -k_r * sc[38]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[100] += dqdci; // dwdot[C2H5]/d[H2] + J[101] -= dqdci; // dwdot[C2H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[39]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + J[163] -= dqdci; // dwdot[C2H6]/d[H] + // d()/d[C2H5] + dqdci = -k_r * sc[1]; + J[2357] += dqdci; // dwdot[H2]/d[C2H5] + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[2]; + J[2419] += dqdci; // dwdot[H2]/d[C2H6] + J[2420] -= dqdci; // dwdot[H]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 144: C2H6 + OH <=> C2H5 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[39]; + k_f = 1.6139 * exp(2.224 * logT - (372.999289194432) * invT); + dlnkfdT = 2.224 * invT + (372.999289194432) * invT2; + // reverse + phi_r = sc[5] * sc[38]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[39]) + (h_RT[5] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[OH] + dqdci = +k_f * sc[39]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[286] += dqdci; // dwdot[C2H5]/d[OH] + J[287] -= dqdci; // dwdot[C2H6]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[38]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[348] += dqdci; // dwdot[C2H5]/d[H2O] + J[349] -= dqdci; // dwdot[C2H6]/d[H2O] + // d()/d[C2H5] + dqdci = -k_r * sc[5]; + J[2360] -= dqdci; // dwdot[OH]/d[C2H5] + J[2361] += dqdci; // dwdot[H2O]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[4]; + J[2422] -= dqdci; // dwdot[OH]/d[C2H6] + J[2423] += dqdci; // dwdot[H2O]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 145: C2H6 + HO2 <=> C2H5 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[39]; + k_f = 2.216e-05 * exp(3.59 * logT - (7850.17998655363) * invT); + dlnkfdT = 3.59 * invT + (7850.17998655363) * invT2; + // reverse + phi_r = sc[9] * sc[38]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[39]) + (h_RT[9] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[H2O2] + dqdci = -k_r * sc[38]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[596] += dqdci; // dwdot[C2H5]/d[H2O2] + J[597] -= dqdci; // dwdot[C2H6]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[39]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[658] += dqdci; // dwdot[C2H5]/d[HO2] + J[659] -= dqdci; // dwdot[C2H6]/d[HO2] + // d()/d[C2H5] + dqdci = -k_r * sc[9]; + J[2365] += dqdci; // dwdot[H2O2]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[10]; + J[2427] += dqdci; // dwdot[H2O2]/d[C2H6] + J[2428] -= dqdci; // dwdot[HO2]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 146: C2H6 + CH3 <=> C2H5 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[39]; + k_f = 3.45e-05 * exp(3.44 * logT - (5228.92437437684) * invT); + dlnkfdT = 3.44 * invT + (5228.92437437684) * invT2; + // reverse + phi_r = sc[27] * sc[38]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[39]) + (h_RT[27] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[CH4] + dqdci = -k_r * sc[38]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1712] += dqdci; // dwdot[C2H5]/d[CH4] + J[1713] -= dqdci; // dwdot[C2H6]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[39]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1775] -= dqdci; // dwdot[C2H6]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[27]; + J[2383] += dqdci; // dwdot[CH4]/d[C2H5] + J[2384] -= dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[28]; + J[2445] += dqdci; // dwdot[CH4]/d[C2H6] + J[2446] -= dqdci; // dwdot[CH3]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 147: C2H6 + CH3O <=> C2H5 + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[35] * sc[39]; + k_f = 241000 * exp(-(3567.80616055546) * invT); + dlnkfdT = (3567.80616055546) * invT2; + // reverse + phi_r = sc[37] * sc[38]; + Kc = exp(g_RT[35] - g_RT[37] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[35] + h_RT[39]) + (h_RT[37] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[CH3O] + dqdci = +k_f * sc[39]; + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + J[2208] += dqdci; // dwdot[C2H5]/d[CH3O] + J[2209] -= dqdci; // dwdot[C2H6]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[38]; + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2332] += dqdci; // dwdot[C2H5]/d[CH3OH] + J[2333] -= dqdci; // dwdot[C2H6]/d[CH3OH] + // d()/d[C2H5] + dqdci = -k_r * sc[37]; + J[2391] -= dqdci; // dwdot[CH3O]/d[C2H5] + J[2393] += dqdci; // dwdot[CH3OH]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[35]; + J[2453] -= dqdci; // dwdot[CH3O]/d[C2H6] + J[2455] += dqdci; // dwdot[CH3OH]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 148: C2H6 + CH3O2 <=> C2H5 + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[39]; + k_f = 4.04e-05 * exp(3.55 * logT - (8504.36165209976) * invT); + dlnkfdT = 3.55 * invT + (8504.36165209976) * invT2; + // reverse + phi_r = sc[30] * sc[38]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[39]) + (h_RT[30] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[CH3O2] + dqdci = +k_f * sc[39]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1836] += dqdci; // dwdot[C2H5]/d[CH3O2] + J[1837] -= dqdci; // dwdot[C2H6]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[38]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1898] += dqdci; // dwdot[C2H5]/d[CH3O2H] + J[1899] -= dqdci; // dwdot[C2H6]/d[CH3O2H] + // d()/d[C2H5] + dqdci = -k_r * sc[30]; + J[2385] -= dqdci; // dwdot[CH3O2]/d[C2H5] + J[2386] += dqdci; // dwdot[CH3O2H]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[29]; + J[2447] -= dqdci; // dwdot[CH3O2]/d[C2H6] + J[2448] += dqdci; // dwdot[CH3O2H]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 149: C2H5O2 + C2H6 <=> C2H5 + C2H5O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[39] * sc[45]; + k_f = 5.88e-05 * exp(3.49 * logT - (8605.00498526071) * invT); + dlnkfdT = 3.49 * invT + (8605.00498526071) * invT2; + // reverse + phi_r = sc[38] * sc[46]; + Kc = exp(-g_RT[38] + g_RT[39] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[39] + h_RT[45]) + (h_RT[38] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[C2H5] + dqdci = -k_r * sc[46]; + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + J[2401] -= dqdci; // dwdot[C2H5O2]/d[C2H5] + J[2402] += dqdci; // dwdot[C2H5O2H]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[45]; + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + J[2463] -= dqdci; // dwdot[C2H5O2]/d[C2H6] + J[2464] += dqdci; // dwdot[C2H5O2H]/d[C2H6] + // d()/d[C2H5O2] + dqdci = +k_f * sc[39]; + J[2828] += dqdci; // dwdot[C2H5]/d[C2H5O2] + J[2829] -= dqdci; // dwdot[C2H6]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[38]; + J[2890] += dqdci; // dwdot[C2H5]/d[C2H5O2H] + J[2891] -= dqdci; // dwdot[C2H6]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 151: C2H5 + H <=> C2H4 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[38]; + k_f = 181000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[34]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[38]) + (h_RT[1] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[H2] + dqdci = -k_r * sc[34]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[96] += dqdci; // dwdot[C2H4]/d[H2] + J[100] -= dqdci; // dwdot[C2H5]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[38]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + J[162] -= dqdci; // dwdot[C2H5]/d[H] + // d()/d[C2H4] + dqdci = -k_r * sc[1]; + J[2109] += dqdci; // dwdot[H2]/d[C2H4] + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[2]; + J[2357] += dqdci; // dwdot[H2]/d[C2H5] + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 152: 2 C2H4 <=> C2H3 + C2H5 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[34] * sc[34]); + k_f = 482000000 * exp(-(35995.0881050116) * invT); + dlnkfdT = (35995.0881050116) * invT2; + // reverse + phi_r = sc[38] * sc[40]; + Kc = exp(2.000000 * g_RT[34] - g_RT[38] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[34]) + (h_RT[38] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= 2 * q; // C2H4 + wdot[38] += q; // C2H5 + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * 2.000000 * sc[34]; + J[2142] += -2 * dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[40]; + J[2390] += -2 * dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2396] += dqdci; // dwdot[C2H3]/d[C2H5] + // d()/d[C2H3] + dqdci = -k_r * sc[38]; + J[2514] += -2 * dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] += dqdci; // dwdot[C2H5]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] += -2 * dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 153: C2H5 + CH3 <=> C2H4 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[38]; + k_f = 0.0118 * exp(2.45 * logT - (-1469.89588081559) * invT); + dlnkfdT = 2.45 * invT + (-1469.89588081559) * invT2; + // reverse + phi_r = sc[27] * sc[34]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[38]) + (h_RT[27] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[CH4] + dqdci = -k_r * sc[34]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1708] += dqdci; // dwdot[C2H4]/d[CH4] + J[1712] -= dqdci; // dwdot[C2H5]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[38]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + J[1774] -= dqdci; // dwdot[C2H5]/d[CH3] + // d()/d[C2H4] + dqdci = -k_r * sc[27]; + J[2135] += dqdci; // dwdot[CH4]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[28]; + J[2383] += dqdci; // dwdot[CH4]/d[C2H5] + J[2384] -= dqdci; // dwdot[CH3]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 154: C2H5 + O <=> C2H5O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[38]; + k_f = 31700000 * exp(0.03 * logT - (-198.26736632706) * invT); + dlnkfdT = 0.03 * invT + (-198.26736632706) * invT2; + // reverse + phi_r = sc[47]; + Kc = refCinv * exp(g_RT[3] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[38]) + (h_RT[47]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[O] + dqdci = +k_f * sc[38]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[224] -= dqdci; // dwdot[C2H5]/d[O] + J[233] += dqdci; // dwdot[C2H5O]/d[O] + // d()/d[C2H5] + dqdci = +k_f * sc[3]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r; + J[2917] -= dqdci; // dwdot[O]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 155: C2H5 + O <=> C2H4 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[38]; + k_f = 3170000 * exp(0.03 * logT - (-198.26736632706) * invT); + dlnkfdT = 0.03 * invT + (-198.26736632706) * invT2; + // reverse + phi_r = sc[4] * sc[34]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[38]) + (h_RT[4] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[O] + dqdci = +k_f * sc[38]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[220] += dqdci; // dwdot[C2H4]/d[O] + J[224] -= dqdci; // dwdot[C2H5]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[34]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[282] += dqdci; // dwdot[C2H4]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + // d()/d[C2H4] + dqdci = -k_r * sc[4]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2112] += dqdci; // dwdot[OH]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[3]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2360] += dqdci; // dwdot[OH]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 156: C2H5 + OH <=> C2H4 + H2O + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[38]; + k_f = 7.94060000000001e+16 * exp(-2.9892 * logT - (1943.72469333731) * invT); + dlnkfdT = -2.9892 * invT + (1943.72469333731) * invT2; + // reverse + phi_r = sc[5] * sc[34]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[38]) + (h_RT[5] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[OH] + dqdci = +k_f * sc[38]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[282] += dqdci; // dwdot[C2H4]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[34]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[344] += dqdci; // dwdot[C2H4]/d[H2O] + J[348] -= dqdci; // dwdot[C2H5]/d[H2O] + // d()/d[C2H4] + dqdci = -k_r * sc[5]; + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2113] += dqdci; // dwdot[H2O]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[4]; + J[2360] -= dqdci; // dwdot[OH]/d[C2H5] + J[2361] += dqdci; // dwdot[H2O]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 157: C2H5 + OH <=> CH2OH + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[38]; + k_f = 6.5278e+15 * exp(-2.3515 * logT - (3030.72301314209) * invT); + dlnkfdT = -2.3515 * invT + (3030.72301314209) * invT2; + // reverse + phi_r = sc[28] * sc[44]; + Kc = exp(g_RT[4] - g_RT[28] + g_RT[38] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[38]) + (h_RT[28] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[28] += q; // CH3 + wdot[38] -= q; // C2H5 + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[38]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[44]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1774] -= dqdci; // dwdot[C2H5]/d[CH3] + J[1780] += dqdci; // dwdot[CH2OH]/d[CH3] + // d()/d[C2H5] + dqdci = +k_f * sc[4]; + J[2360] -= dqdci; // dwdot[OH]/d[C2H5] + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2400] += dqdci; // dwdot[CH2OH]/d[C2H5] + // d()/d[CH2OH] + dqdci = -k_r * sc[28]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2756] += dqdci; // dwdot[CH3]/d[CH2OH] + J[2766] -= dqdci; // dwdot[C2H5]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 158: C2H5 + HO2 <=> C2H5O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[38]; + k_f = 30000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[47]; + Kc = exp(-g_RT[4] + g_RT[10] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[38]) + (h_RT[4] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[OH] + dqdci = -k_r * sc[47]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[286] -= dqdci; // dwdot[C2H5]/d[OH] + J[295] += dqdci; // dwdot[C2H5O]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[38]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[658] -= dqdci; // dwdot[C2H5]/d[HO2] + J[667] += dqdci; // dwdot[C2H5O]/d[HO2] + // d()/d[C2H5] + dqdci = +k_f * sc[10]; + J[2360] += dqdci; // dwdot[OH]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r * sc[4]; + J[2918] += dqdci; // dwdot[OH]/d[C2H5O] + J[2924] -= dqdci; // dwdot[HO2]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 159: C2H5 + HO2 <=> C2H4 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[38]; + k_f = 6200000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[9] * sc[34]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[34] + g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[38]) + (h_RT[9] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[34] += q; // C2H4 + wdot[38] -= q; // C2H5 + // d()/d[H2O2] + dqdci = -k_r * sc[34]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[592] += dqdci; // dwdot[C2H4]/d[H2O2] + J[596] -= dqdci; // dwdot[C2H5]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[38]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] += dqdci; // dwdot[C2H4]/d[HO2] + J[658] -= dqdci; // dwdot[C2H5]/d[HO2] + // d()/d[C2H4] + dqdci = -k_r * sc[9]; + J[2117] += dqdci; // dwdot[H2O2]/d[C2H4] + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[10]; + J[2365] += dqdci; // dwdot[H2O2]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2390] += dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + + // reaction 160: C2H5 + CH3O2 <=> C2H5O + CH3O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[38]; + k_f = 8000000 * exp(-(-503.21666580472) * invT); + dlnkfdT = (-503.21666580472) * invT2; + // reverse + phi_r = sc[35] * sc[47]; + Kc = exp(g_RT[29] - g_RT[35] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[38]) + (h_RT[35] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[CH3O2] + dqdci = +k_f * sc[38]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + J[1836] -= dqdci; // dwdot[C2H5]/d[CH3O2] + J[1845] += dqdci; // dwdot[C2H5O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[47]; + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2208] -= dqdci; // dwdot[C2H5]/d[CH3O] + J[2217] += dqdci; // dwdot[C2H5O]/d[CH3O] + // d()/d[C2H5] + dqdci = +k_f * sc[29]; + J[2385] -= dqdci; // dwdot[CH3O2]/d[C2H5] + J[2391] += dqdci; // dwdot[CH3O]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r * sc[35]; + J[2943] -= dqdci; // dwdot[CH3O2]/d[C2H5O] + J[2949] += dqdci; // dwdot[CH3O]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 161: C2H5 + O2 <=> C2H5O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[38]; + k_f = 3.97999999999999e+36 * exp(-9.86 * logT - (4088.13219299754) * invT); + dlnkfdT = -9.86 * invT + (4088.13219299754) * invT2; + // reverse + phi_r = sc[45]; + Kc = refCinv * exp(g_RT[6] + g_RT[38] - g_RT[45]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[38]) + (h_RT[45]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[38] -= q; // C2H5 + wdot[45] += q; // C2H5O2 + // d()/d[O2] + dqdci = +k_f * sc[38]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[410] -= dqdci; // dwdot[C2H5]/d[O2] + J[417] += dqdci; // dwdot[C2H5O2]/d[O2] + // d()/d[C2H5] + dqdci = +k_f * sc[6]; + J[2362] -= dqdci; // dwdot[O2]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2401] += dqdci; // dwdot[C2H5O2]/d[C2H5] + // d()/d[C2H5O2] + dqdci = -k_r; + J[2796] -= dqdci; // dwdot[O2]/d[C2H5O2] + J[2828] -= dqdci; // dwdot[C2H5]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + + // reaction 162: C2H4 + HO2 <=> C2H5 + O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[34]; + k_f = + 370.875393823943 * exp(0.80733711223654 * logT - (6096.81485132986) * invT); + dlnkfdT = 0.80733711223654 * invT + (6096.81485132986) * invT2; + // reverse + phi_r = sc[6] * sc[38]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[34] - g_RT[38]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[34]) + (h_RT[6] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + // d()/d[O2] + dqdci = -k_r * sc[38]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[406] -= dqdci; // dwdot[C2H4]/d[O2] + J[410] += dqdci; // dwdot[C2H5]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[34]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[658] += dqdci; // dwdot[C2H5]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[10]; + J[2114] += dqdci; // dwdot[O2]/d[C2H4] + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[6]; + J[2362] += dqdci; // dwdot[O2]/d[C2H5] + J[2366] -= dqdci; // dwdot[HO2]/d[C2H5] + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + + // reaction 163: C2H4 + HO2 <=> C2H5O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[34]; + k_f = 6.37279766479263e+41 * + exp(-12.1533508749782 * logT - (10511.7425110769) * invT); + dlnkfdT = -12.1533508749782 * invT + (10511.7425110769) * invT2; + // reverse + phi_r = sc[45]; + Kc = refCinv * exp(g_RT[10] + g_RT[34] - g_RT[45]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[34]) + (h_RT[45]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[34] -= q; // C2H4 + wdot[45] += q; // C2H5O2 + // d()/d[HO2] + dqdci = +k_f * sc[34]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[665] += dqdci; // dwdot[C2H5O2]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[10]; + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2153] += dqdci; // dwdot[C2H5O2]/d[C2H4] + // d()/d[C2H5O2] + dqdci = -k_r; + J[2800] -= dqdci; // dwdot[HO2]/d[C2H5O2] + J[2824] -= dqdci; // dwdot[C2H4]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + + // reaction 164: C2H5O2 + H <=> C2H5O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[45]; + k_f = 96000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[47]; + Kc = exp(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[45]) + (h_RT[4] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[H] + dqdci = +k_f * sc[45]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[169] -= dqdci; // dwdot[C2H5O2]/d[H] + J[171] += dqdci; // dwdot[C2H5O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[47]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[293] -= dqdci; // dwdot[C2H5O2]/d[OH] + J[295] += dqdci; // dwdot[C2H5O]/d[OH] + // d()/d[C2H5O2] + dqdci = +k_f * sc[2]; + J[2792] -= dqdci; // dwdot[H]/d[C2H5O2] + J[2794] += dqdci; // dwdot[OH]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[4]; + J[2916] -= dqdci; // dwdot[H]/d[C2H5O] + J[2918] += dqdci; // dwdot[OH]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 165: C2H5O2 + O <=> C2H5O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[45]; + k_f = 28500 * exp(1 * logT - (-364.328866042617) * invT); + dlnkfdT = 1 * invT + (-364.328866042617) * invT2; + // reverse + phi_r = sc[6] * sc[47]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[45]) + (h_RT[6] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[O] + dqdci = +k_f * sc[45]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[231] -= dqdci; // dwdot[C2H5O2]/d[O] + J[233] += dqdci; // dwdot[C2H5O]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[47]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[417] -= dqdci; // dwdot[C2H5O2]/d[O2] + J[419] += dqdci; // dwdot[C2H5O]/d[O2] + // d()/d[C2H5O2] + dqdci = +k_f * sc[3]; + J[2793] -= dqdci; // dwdot[O]/d[C2H5O2] + J[2796] += dqdci; // dwdot[O2]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[6]; + J[2917] -= dqdci; // dwdot[O]/d[C2H5O] + J[2920] += dqdci; // dwdot[O2]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 166: C2H5O2 + HO2 <=> C2H5O2H + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[45]; + k_f = 362000 * exp(-(-637.57551557458) * invT); + dlnkfdT = (-637.57551557458) * invT2; + // reverse + phi_r = sc[6] * sc[46]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[45]) + (h_RT[6] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[O2] + dqdci = -k_r * sc[46]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[417] -= dqdci; // dwdot[C2H5O2]/d[O2] + J[418] += dqdci; // dwdot[C2H5O2H]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[45]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[665] -= dqdci; // dwdot[C2H5O2]/d[HO2] + J[666] += dqdci; // dwdot[C2H5O2H]/d[HO2] + // d()/d[C2H5O2] + dqdci = +k_f * sc[10]; + J[2796] += dqdci; // dwdot[O2]/d[C2H5O2] + J[2800] -= dqdci; // dwdot[HO2]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[6]; + J[2858] += dqdci; // dwdot[O2]/d[C2H5O2H] + J[2862] -= dqdci; // dwdot[HO2]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 167: C2H5O2 + CO <=> C2H5O + CO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[26] * sc[45]; + k_f = 0.16 * exp(2.18 * logT - (9027.70698453667) * invT); + dlnkfdT = 2.18 * invT + (9027.70698453667) * invT2; + // reverse + phi_r = sc[25] * sc[47]; + Kc = exp(-g_RT[25] + g_RT[26] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[26] + h_RT[45]) + (h_RT[25] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[CO2] + dqdci = -k_r * sc[47]; + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + J[1595] -= dqdci; // dwdot[C2H5O2]/d[CO2] + J[1597] += dqdci; // dwdot[C2H5O]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[45]; + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + J[1657] -= dqdci; // dwdot[C2H5O2]/d[CO] + J[1659] += dqdci; // dwdot[C2H5O]/d[CO] + // d()/d[C2H5O2] + dqdci = +k_f * sc[26]; + J[2815] += dqdci; // dwdot[CO2]/d[C2H5O2] + J[2816] -= dqdci; // dwdot[CO]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[25]; + J[2939] += dqdci; // dwdot[CO2]/d[C2H5O] + J[2940] -= dqdci; // dwdot[CO]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 168: C2H5O2 + CH3 <=> C2H5O + CH3O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[45]; + k_f = 5100000 * exp(-(-710.038715450459) * invT); + dlnkfdT = (-710.038715450459) * invT2; + // reverse + phi_r = sc[35] * sc[47]; + Kc = exp(g_RT[28] - g_RT[35] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[45]) + (h_RT[35] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[CH3] + dqdci = +k_f * sc[45]; + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + J[1781] -= dqdci; // dwdot[C2H5O2]/d[CH3] + J[1783] += dqdci; // dwdot[C2H5O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[47]; + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2215] -= dqdci; // dwdot[C2H5O2]/d[CH3O] + J[2217] += dqdci; // dwdot[C2H5O]/d[CH3O] + // d()/d[C2H5O2] + dqdci = +k_f * sc[28]; + J[2818] -= dqdci; // dwdot[CH3]/d[C2H5O2] + J[2825] += dqdci; // dwdot[CH3O]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[35]; + J[2942] -= dqdci; // dwdot[CH3]/d[C2H5O] + J[2949] += dqdci; // dwdot[CH3O]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 169: C2H5O2 + CH4 <=> C2H5O2H + CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[27] * sc[45]; + k_f = 1.24e-05 * exp(3.69 * logT - (10718.5149816405) * invT); + dlnkfdT = 3.69 * invT + (10718.5149816405) * invT2; + // reverse + phi_r = sc[28] * sc[46]; + Kc = exp(g_RT[27] - g_RT[28] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[27] + h_RT[45]) + (h_RT[28] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[CH4] + dqdci = +k_f * sc[45]; + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + J[1719] -= dqdci; // dwdot[C2H5O2]/d[CH4] + J[1720] += dqdci; // dwdot[C2H5O2H]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[46]; + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1781] -= dqdci; // dwdot[C2H5O2]/d[CH3] + J[1782] += dqdci; // dwdot[C2H5O2H]/d[CH3] + // d()/d[C2H5O2] + dqdci = +k_f * sc[27]; + J[2817] -= dqdci; // dwdot[CH4]/d[C2H5O2] + J[2818] += dqdci; // dwdot[CH3]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[28]; + J[2879] -= dqdci; // dwdot[CH4]/d[C2H5O2H] + J[2880] += dqdci; // dwdot[CH3]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 170: C2H5O2 + CH2O <=> C2H5O2H + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[33] * sc[45]; + k_f = 1584.8 * exp(1.111 * logT - (6289.95671422609) * invT); + dlnkfdT = 1.111 * invT + (6289.95671422609) * invT2; + // reverse + phi_r = sc[32] * sc[46]; + Kc = exp(-g_RT[32] + g_RT[33] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[45]) + (h_RT[32] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[HCO] + dqdci = -k_r * sc[46]; + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + J[2029] -= dqdci; // dwdot[C2H5O2]/d[HCO] + J[2030] += dqdci; // dwdot[C2H5O2H]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[45]; + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2091] -= dqdci; // dwdot[C2H5O2]/d[CH2O] + J[2092] += dqdci; // dwdot[C2H5O2H]/d[CH2O] + // d()/d[C2H5O2] + dqdci = +k_f * sc[33]; + J[2822] += dqdci; // dwdot[HCO]/d[C2H5O2] + J[2823] -= dqdci; // dwdot[CH2O]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[32]; + J[2884] += dqdci; // dwdot[HCO]/d[C2H5O2H] + J[2885] -= dqdci; // dwdot[CH2O]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 171: C2H5O2 + CH2O <=> C2H5O2H + CO + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[33] * sc[45]; + k_f = 245400000 * exp(0.027 * logT - (15163.5787556934) * invT); + dlnkfdT = 0.027 * invT + (15163.5787556934) * invT2; + // reverse + phi_r = sc[2] * sc[26] * sc[46]; + Kc = refC * exp(-g_RT[2] - g_RT[26] + g_RT[33] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[45]) + (h_RT[2] + h_RT[26] + h_RT[46]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[26] += q; // CO + wdot[33] -= q; // CH2O + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[H] + dqdci = -k_r * sc[26] * sc[46]; + J[126] += dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[157] -= dqdci; // dwdot[CH2O]/d[H] + J[169] -= dqdci; // dwdot[C2H5O2]/d[H] + J[170] += dqdci; // dwdot[C2H5O2H]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[2] * sc[46]; + J[1614] += dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1645] -= dqdci; // dwdot[CH2O]/d[CO] + J[1657] -= dqdci; // dwdot[C2H5O2]/d[CO] + J[1658] += dqdci; // dwdot[C2H5O2H]/d[CO] + // d()/d[CH2O] + dqdci = +k_f * sc[45]; + J[2048] += dqdci; // dwdot[H]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2091] -= dqdci; // dwdot[C2H5O2]/d[CH2O] + J[2092] += dqdci; // dwdot[C2H5O2H]/d[CH2O] + // d()/d[C2H5O2] + dqdci = +k_f * sc[33]; + J[2792] += dqdci; // dwdot[H]/d[C2H5O2] + J[2816] += dqdci; // dwdot[CO]/d[C2H5O2] + J[2823] -= dqdci; // dwdot[CH2O]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[2] * sc[26]; + J[2854] += dqdci; // dwdot[H]/d[C2H5O2H] + J[2878] += dqdci; // dwdot[CO]/d[C2H5O2H] + J[2885] -= dqdci; // dwdot[CH2O]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 172: C2H5 + C2H5O2 <=> 2 C2H5O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[38] * sc[45]; + k_f = 5100000 * exp(-(-710.038715450459) * invT); + dlnkfdT = (-710.038715450459) * invT2; + // reverse + phi_r = (sc[47] * sc[47]); + Kc = exp(g_RT[38] + g_RT[45] - 2.000000 * g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[38] + h_RT[45]) + (2.000000 * h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] -= q; // C2H5 + wdot[45] -= q; // C2H5O2 + wdot[47] += 2 * q; // C2H5O + // d()/d[C2H5] + dqdci = +k_f * sc[45]; + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2401] -= dqdci; // dwdot[C2H5O2]/d[C2H5] + J[2403] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O2] + dqdci = +k_f * sc[38]; + J[2828] -= dqdci; // dwdot[C2H5]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * 2.000000 * sc[47]; + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += 2 * dqdT; // dwdot[C2H5O]/dT + + // reaction 173: 2 C2H5O2 <=> 2 C2H5O + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[45] * sc[45]); + k_f = 14000000000 * exp(-1.61 * logT - (935.982998396779) * invT); + dlnkfdT = -1.61 * invT + (935.982998396779) * invT2; + // reverse + phi_r = sc[6] * (sc[47] * sc[47]); + Kc = refC * exp(-g_RT[6] + 2.000000 * g_RT[45] - 2.000000 * g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[45]) + (h_RT[6] + 2.000000 * h_RT[47]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[45] -= 2 * q; // C2H5O2 + wdot[47] += 2 * q; // C2H5O + // d()/d[O2] + dqdci = -k_r * sc[47] * sc[47]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[417] += -2 * dqdci; // dwdot[C2H5O2]/d[O2] + J[419] += 2 * dqdci; // dwdot[C2H5O]/d[O2] + // d()/d[C2H5O2] + dqdci = +k_f * 2.000000 * sc[45]; + J[2796] += dqdci; // dwdot[O2]/d[C2H5O2] + J[2835] += -2 * dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[6] * 2.000000 * sc[47]; + J[2920] += dqdci; // dwdot[O2]/d[C2H5O] + J[2959] += -2 * dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += 2 * dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3827] += -2 * dqdT; // dwdot[C2H5O2]/dT + J[3829] += 2 * dqdT; // dwdot[C2H5O]/dT + + // reaction 174: C2H5O2H + H <=> C2H5O2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[46]; + k_f = 43000 * exp(-(935.982998396779) * invT); + dlnkfdT = (935.982998396779) * invT2; + // reverse + phi_r = sc[1] * sc[45]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[46]) + (h_RT[1] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[H2] + dqdci = -k_r * sc[45]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[107] += dqdci; // dwdot[C2H5O2]/d[H2] + J[108] -= dqdci; // dwdot[C2H5O2H]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[46]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[169] += dqdci; // dwdot[C2H5O2]/d[H] + J[170] -= dqdci; // dwdot[C2H5O2H]/d[H] + // d()/d[C2H5O2] + dqdci = -k_r * sc[1]; + J[2791] += dqdci; // dwdot[H2]/d[C2H5O2] + J[2792] -= dqdci; // dwdot[H]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[2]; + J[2853] += dqdci; // dwdot[H2]/d[C2H5O2H] + J[2854] -= dqdci; // dwdot[H]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 175: C2H5O2H + H <=> C2H5O + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[46]; + k_f = 12000 * exp(-(935.982998396779) * invT); + dlnkfdT = (935.982998396779) * invT2; + // reverse + phi_r = sc[5] * sc[47]; + Kc = exp(g_RT[2] - g_RT[5] + g_RT[46] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[46]) + (h_RT[5] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[5] += q; // H2O + wdot[46] -= q; // C2H5O2H + wdot[47] += q; // C2H5O + // d()/d[H] + dqdci = +k_f * sc[46]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[170] -= dqdci; // dwdot[C2H5O2H]/d[H] + J[171] += dqdci; // dwdot[C2H5O]/d[H] + // d()/d[H2O] + dqdci = -k_r * sc[47]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[356] -= dqdci; // dwdot[C2H5O2H]/d[H2O] + J[357] += dqdci; // dwdot[C2H5O]/d[H2O] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[2]; + J[2854] -= dqdci; // dwdot[H]/d[C2H5O2H] + J[2857] += dqdci; // dwdot[H2O]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + J[2899] += dqdci; // dwdot[C2H5O]/d[C2H5O2H] + // d()/d[C2H5O] + dqdci = -k_r * sc[5]; + J[2916] -= dqdci; // dwdot[H]/d[C2H5O] + J[2919] += dqdci; // dwdot[H2O]/d[C2H5O] + J[2960] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 176: C2H5O2H + O <=> C2H5O2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[46]; + k_f = 8700000 * exp(-(2390.27916257242) * invT); + dlnkfdT = (2390.27916257242) * invT2; + // reverse + phi_r = sc[4] * sc[45]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[46]) + (h_RT[4] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[O] + dqdci = +k_f * sc[46]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[231] += dqdci; // dwdot[C2H5O2]/d[O] + J[232] -= dqdci; // dwdot[C2H5O2H]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[45]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[293] += dqdci; // dwdot[C2H5O2]/d[OH] + J[294] -= dqdci; // dwdot[C2H5O2H]/d[OH] + // d()/d[C2H5O2] + dqdci = -k_r * sc[4]; + J[2793] -= dqdci; // dwdot[O]/d[C2H5O2] + J[2794] += dqdci; // dwdot[OH]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[3]; + J[2855] -= dqdci; // dwdot[O]/d[C2H5O2H] + J[2856] += dqdci; // dwdot[OH]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 177: C2H5O2H + OH <=> C2H5O2 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[46]; + k_f = 1100000 * exp(-(-219.905682956663) * invT); + dlnkfdT = (-219.905682956663) * invT2; + // reverse + phi_r = sc[5] * sc[45]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[46]) + (h_RT[5] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[OH] + dqdci = +k_f * sc[46]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[293] += dqdci; // dwdot[C2H5O2]/d[OH] + J[294] -= dqdci; // dwdot[C2H5O2H]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[45]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[355] += dqdci; // dwdot[C2H5O2]/d[H2O] + J[356] -= dqdci; // dwdot[C2H5O2H]/d[H2O] + // d()/d[C2H5O2] + dqdci = -k_r * sc[5]; + J[2794] -= dqdci; // dwdot[OH]/d[C2H5O2] + J[2795] += dqdci; // dwdot[H2O]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[4]; + J[2856] -= dqdci; // dwdot[OH]/d[C2H5O2H] + J[2857] += dqdci; // dwdot[H2O]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 178: C2H5O2H + HO2 <=> C2H5O2 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[46]; + k_f = 0.041 * exp(2.5 * logT - (5135.82929120297) * invT); + dlnkfdT = 2.5 * invT + (5135.82929120297) * invT2; + // reverse + phi_r = sc[9] * sc[45]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[45] + g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[46]) + (h_RT[9] + h_RT[45])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[45] += q; // C2H5O2 + wdot[46] -= q; // C2H5O2H + // d()/d[H2O2] + dqdci = -k_r * sc[45]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[603] += dqdci; // dwdot[C2H5O2]/d[H2O2] + J[604] -= dqdci; // dwdot[C2H5O2H]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[46]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[665] += dqdci; // dwdot[C2H5O2]/d[HO2] + J[666] -= dqdci; // dwdot[C2H5O2H]/d[HO2] + // d()/d[C2H5O2] + dqdci = -k_r * sc[9]; + J[2799] += dqdci; // dwdot[H2O2]/d[C2H5O2] + J[2800] -= dqdci; // dwdot[HO2]/d[C2H5O2] + J[2835] += dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = +k_f * sc[10]; + J[2861] += dqdci; // dwdot[H2O2]/d[C2H5O2H] + J[2862] -= dqdci; // dwdot[HO2]/d[C2H5O2H] + J[2897] += dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3827] += dqdT; // dwdot[C2H5O2]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + + // reaction 179: C2H5O2H <=> C2H5O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[46]; + k_f = 9.26e+52 * exp(-11.91 * logT - (26860.6991873243) * invT); + dlnkfdT = -11.91 * invT + (26860.6991873243) * invT2; + // reverse + phi_r = sc[4] * sc[47]; + Kc = refC * exp(-g_RT[4] + g_RT[46] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[46]) + (h_RT[4] + h_RT[47]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[46] -= q; // C2H5O2H + wdot[47] += q; // C2H5O + // d()/d[OH] + dqdci = -k_r * sc[47]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[294] -= dqdci; // dwdot[C2H5O2H]/d[OH] + J[295] += dqdci; // dwdot[C2H5O]/d[OH] + // d()/d[C2H5O2H] + dqdci = +k_f; + J[2856] += dqdci; // dwdot[OH]/d[C2H5O2H] + J[2898] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + J[2899] += dqdci; // dwdot[C2H5O]/d[C2H5O2H] + // d()/d[C2H5O] + dqdci = -k_r * sc[4]; + J[2918] += dqdci; // dwdot[OH]/d[C2H5O] + J[2960] -= dqdci; // dwdot[C2H5O2H]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3828] -= dqdT; // dwdot[C2H5O2H]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 180: C2H3 + H <=> C2H4 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[40]; + k_f = 8.81999999999999e+23 * exp(-5.236 * logT - (2556.4211769545) * invT); + dlnkfdT = -5.236 * invT + (2556.4211769545) * invT2; + // reverse + phi_r = sc[34]; + Kc = refCinv * exp(g_RT[2] - g_RT[34] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[40]) + (h_RT[34]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + // d()/d[H] + dqdci = +k_f * sc[40]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + J[164] -= dqdci; // dwdot[C2H3]/d[H] + // d()/d[C2H4] + dqdci = -k_r; + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[2]; + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 181: C2H4 + O2 <=> C2H3 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[34]; + k_f = 71700000 * exp(-(30198.0321149412) * invT); + dlnkfdT = (30198.0321149412) * invT2; + // reverse + phi_r = sc[10] * sc[40]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[34]) + (h_RT[10] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[34]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[406] -= dqdci; // dwdot[C2H4]/d[O2] + J[412] += dqdci; // dwdot[C2H3]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[40]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[660] += dqdci; // dwdot[C2H3]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[6]; + J[2114] -= dqdci; // dwdot[O2]/d[C2H4] + J[2118] += dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[10]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2490] += dqdci; // dwdot[HO2]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 182: C2H4 + H <=> C2H3 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[34]; + k_f = 6.189 * exp(2.31 * logT - (6456.21950060797) * invT); + dlnkfdT = 2.31 * invT + (6456.21950060797) * invT2; + // reverse + phi_r = sc[1] * sc[40]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[34]) + (h_RT[1] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[H2] + dqdci = -k_r * sc[40]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[96] -= dqdci; // dwdot[C2H4]/d[H2] + J[102] += dqdci; // dwdot[C2H3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[34]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[164] += dqdci; // dwdot[C2H3]/d[H] + // d()/d[C2H4] + dqdci = +k_f * sc[2]; + J[2109] += dqdci; // dwdot[H2]/d[C2H4] + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[1]; + J[2481] += dqdci; // dwdot[H2]/d[C2H3] + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 183: C2H4 + OH <=> C2H3 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[34]; + k_f = 1.3488e-07 * exp(4.1965 * logT - (-435.59944242054) * invT); + dlnkfdT = 4.1965 * invT + (-435.59944242054) * invT2; + // reverse + phi_r = sc[5] * sc[40]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[34]) + (h_RT[5] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[OH] + dqdci = +k_f * sc[34]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[282] -= dqdci; // dwdot[C2H4]/d[OH] + J[288] += dqdci; // dwdot[C2H3]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[40]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[344] -= dqdci; // dwdot[C2H4]/d[H2O] + J[350] += dqdci; // dwdot[C2H3]/d[H2O] + // d()/d[C2H4] + dqdci = +k_f * sc[4]; + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2113] += dqdci; // dwdot[H2O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[5]; + J[2484] -= dqdci; // dwdot[OH]/d[C2H3] + J[2485] += dqdci; // dwdot[H2O]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 184: C2H4 + HO2 <=> C2H3 + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[34]; + k_f = 0.001914 * exp(3.059 * logT - (10466.202145406) * invT); + dlnkfdT = 3.059 * invT + (10466.202145406) * invT2; + // reverse + phi_r = sc[9] * sc[40]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[34]) + (h_RT[9] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[H2O2] + dqdci = -k_r * sc[40]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[592] -= dqdci; // dwdot[C2H4]/d[H2O2] + J[598] += dqdci; // dwdot[C2H3]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[34]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[654] -= dqdci; // dwdot[C2H4]/d[HO2] + J[660] += dqdci; // dwdot[C2H3]/d[HO2] + // d()/d[C2H4] + dqdci = +k_f * sc[10]; + J[2117] += dqdci; // dwdot[H2O2]/d[C2H4] + J[2118] -= dqdci; // dwdot[HO2]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[9]; + J[2489] += dqdci; // dwdot[H2O2]/d[C2H3] + J[2490] -= dqdci; // dwdot[HO2]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 185: C2H4 + CH3O <=> C2H3 + CH3OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[35]; + k_f = 120000 * exp(-(3396.71249418186) * invT); + dlnkfdT = (3396.71249418186) * invT2; + // reverse + phi_r = sc[37] * sc[40]; + Kc = exp(g_RT[34] + g_RT[35] - g_RT[37] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[35]) + (h_RT[37] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * sc[35]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2143] -= dqdci; // dwdot[CH3O]/d[C2H4] + J[2145] += dqdci; // dwdot[CH3OH]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[CH3O] + dqdci = +k_f * sc[34]; + J[2204] -= dqdci; // dwdot[C2H4]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + J[2210] += dqdci; // dwdot[C2H3]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[40]; + J[2328] -= dqdci; // dwdot[C2H4]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2334] += dqdci; // dwdot[C2H3]/d[CH3OH] + // d()/d[C2H3] + dqdci = -k_r * sc[37]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2515] -= dqdci; // dwdot[CH3O]/d[C2H3] + J[2517] += dqdci; // dwdot[CH3OH]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 186: C2H4 + CH3O2 <=> C2H3 + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[34]; + k_f = 0.003828 * exp(3.059 * logT - (10466.202145406) * invT); + dlnkfdT = 3.059 * invT + (10466.202145406) * invT2; + // reverse + phi_r = sc[30] * sc[40]; + Kc = exp(g_RT[29] - g_RT[30] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[34]) + (h_RT[30] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[CH3O2] + dqdci = +k_f * sc[34]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1832] -= dqdci; // dwdot[C2H4]/d[CH3O2] + J[1838] += dqdci; // dwdot[C2H3]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[40]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1894] -= dqdci; // dwdot[C2H4]/d[CH3O2H] + J[1900] += dqdci; // dwdot[C2H3]/d[CH3O2H] + // d()/d[C2H4] + dqdci = +k_f * sc[29]; + J[2137] -= dqdci; // dwdot[CH3O2]/d[C2H4] + J[2138] += dqdci; // dwdot[CH3O2H]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[30]; + J[2509] -= dqdci; // dwdot[CH3O2]/d[C2H3] + J[2510] += dqdci; // dwdot[CH3O2H]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 187: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[45]; + k_f = 0.003828 * exp(3.059 * logT - (10466.202145406) * invT); + dlnkfdT = 3.059 * invT + (10466.202145406) * invT2; + // reverse + phi_r = sc[40] * sc[46]; + Kc = exp(g_RT[34] - g_RT[40] + g_RT[45] - g_RT[46]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[45]) + (h_RT[40] + h_RT[46])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + // d()/d[C2H4] + dqdci = +k_f * sc[45]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + J[2153] -= dqdci; // dwdot[C2H5O2]/d[C2H4] + J[2154] += dqdci; // dwdot[C2H5O2H]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[46]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2525] -= dqdci; // dwdot[C2H5O2]/d[C2H3] + J[2526] += dqdci; // dwdot[C2H5O2H]/d[C2H3] + // d()/d[C2H5O2] + dqdci = +k_f * sc[34]; + J[2824] -= dqdci; // dwdot[C2H4]/d[C2H5O2] + J[2830] += dqdci; // dwdot[C2H3]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[40]; + J[2886] -= dqdci; // dwdot[C2H4]/d[C2H5O2H] + J[2892] += dqdci; // dwdot[C2H3]/d[C2H5O2H] + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + + // reaction 188: C2H4 + CH3 <=> C2H3 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[34]; + k_f = 0.000975564 * exp(2.947 * logT - (7622.72605360989) * invT); + dlnkfdT = 2.947 * invT + (7622.72605360989) * invT2; + // reverse + phi_r = sc[27] * sc[40]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[34]) + (h_RT[27] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[CH4] + dqdci = -k_r * sc[40]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1708] -= dqdci; // dwdot[C2H4]/d[CH4] + J[1714] += dqdci; // dwdot[C2H3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[34]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + J[1776] += dqdci; // dwdot[C2H3]/d[CH3] + // d()/d[C2H4] + dqdci = +k_f * sc[28]; + J[2135] += dqdci; // dwdot[CH4]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[27]; + J[2507] += dqdci; // dwdot[CH4]/d[C2H3] + J[2508] -= dqdci; // dwdot[CH3]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 189: C2H4 + CH3 <=> C2H3 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[34]; + k_f = 8.1297e-11 * exp(4.417 * logT - (4446.32181571734) * invT); + dlnkfdT = 4.417 * invT + (4446.32181571734) * invT2; + // reverse + phi_r = sc[27] * sc[40]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[34]) + (h_RT[27] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[CH4] + dqdci = -k_r * sc[40]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1708] -= dqdci; // dwdot[C2H4]/d[CH4] + J[1714] += dqdci; // dwdot[C2H3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[34]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + J[1776] += dqdci; // dwdot[C2H3]/d[CH3] + // d()/d[C2H4] + dqdci = +k_f * sc[28]; + J[2135] += dqdci; // dwdot[CH4]/d[C2H4] + J[2136] -= dqdci; // dwdot[CH3]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[27]; + J[2507] += dqdci; // dwdot[CH4]/d[C2H3] + J[2508] -= dqdci; // dwdot[CH3]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 190: C2H4 + C2H5 <=> C2H3 + C2H6 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[38]; + k_f = 0.000487782 * exp(2.947 * logT - (7622.72605360989) * invT); + dlnkfdT = 2.947 * invT + (7622.72605360989) * invT2; + // reverse + phi_r = sc[39] * sc[40]; + Kc = exp(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[38]) + (h_RT[39] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * sc[38]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + J[2147] += dqdci; // dwdot[C2H6]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[34]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2396] += dqdci; // dwdot[C2H3]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[40]; + J[2452] -= dqdci; // dwdot[C2H4]/d[C2H6] + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2458] += dqdci; // dwdot[C2H3]/d[C2H6] + // d()/d[C2H3] + dqdci = -k_r * sc[39]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] -= dqdci; // dwdot[C2H5]/d[C2H3] + J[2519] += dqdci; // dwdot[C2H6]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 191: C2H4 + C2H5 <=> C2H3 + C2H6 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[38]; + k_f = 4.06485e-11 * exp(4.417 * logT - (4446.32181571734) * invT); + dlnkfdT = 4.417 * invT + (4446.32181571734) * invT2; + // reverse + phi_r = sc[39] * sc[40]; + Kc = exp(g_RT[34] + g_RT[38] - g_RT[39] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[38]) + (h_RT[39] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[40] += q; // C2H3 + // d()/d[C2H4] + dqdci = +k_f * sc[38]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + J[2147] += dqdci; // dwdot[C2H6]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[34]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2396] += dqdci; // dwdot[C2H3]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[40]; + J[2452] -= dqdci; // dwdot[C2H4]/d[C2H6] + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2458] += dqdci; // dwdot[C2H3]/d[C2H6] + // d()/d[C2H3] + dqdci = -k_r * sc[39]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] -= dqdci; // dwdot[C2H5]/d[C2H3] + J[2519] += dqdci; // dwdot[C2H6]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 192: C2H4 + O <=> CH3 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 570800000000 * exp(-1.713 * logT - (1453.16895884424) * invT); + dlnkfdT = -1.713 * invT + (1453.16895884424) * invT2; + // reverse + phi_r = sc[28] * sc[32]; + Kc = exp(g_RT[3] - g_RT[28] - g_RT[32] + g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[28] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[28] += q; // CH3 + wdot[32] += q; // HCO + wdot[34] -= q; // C2H4 + // d()/d[O] + dqdci = +k_f * sc[34]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + // d()/d[CH3] + dqdci = -k_r * sc[32]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[28]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2012] += dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2018] -= dqdci; // dwdot[C2H4]/d[HCO] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2140] += dqdci; // dwdot[HCO]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + + // reaction 193: C2H4 + O <=> CH2CHO + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 30050 * exp(0.795 * logT - (982.545636483689) * invT); + dlnkfdT = 0.795 * invT + (982.545636483689) * invT2; + // reverse + phi_r = sc[2] * sc[41]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[34] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[2] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[34] -= q; // C2H4 + wdot[41] += q; // CH2CHO + // d()/d[H] + dqdci = -k_r * sc[41]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[165] += dqdci; // dwdot[CH2CHO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[34]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2110] += dqdci; // dwdot[H]/d[C2H4] + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2149] += dqdci; // dwdot[CH2CHO]/d[C2H4] + // d()/d[CH2CHO] + dqdci = -k_r * sc[2]; + J[2544] += dqdci; // dwdot[H]/d[CH2CHO] + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2576] -= dqdci; // dwdot[C2H4]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 194: C2H4 + O <=> CH2 + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 116.7 * exp(1.567 * logT - (1615.32549723315) * invT); + dlnkfdT = 1.567 * invT + (1615.32549723315) * invT2; + // reverse + phi_r = sc[31] * sc[33]; + Kc = exp(g_RT[3] - g_RT[31] - g_RT[33] + g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[31] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[31] += q; // CH2 + wdot[33] += q; // CH2O + wdot[34] -= q; // C2H4 + // d()/d[O] + dqdci = +k_f * sc[34]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[217] += dqdci; // dwdot[CH2]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + // d()/d[CH2] + dqdci = -k_r * sc[33]; + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + J[1956] -= dqdci; // dwdot[C2H4]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[31]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2077] += dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] -= dqdci; // dwdot[C2H4]/d[CH2O] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2139] += dqdci; // dwdot[CH2]/d[C2H4] + J[2141] += dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + + // reaction 195: C2H4 + O <=> CH2CO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[34]; + k_f = 21180000000 * exp(-1.617 * logT - (1439.01347403515) * invT); + dlnkfdT = -1.617 * invT + (1439.01347403515) * invT2; + // reverse + phi_r = sc[1] * sc[42]; + Kc = exp(-g_RT[1] + g_RT[3] + g_RT[34] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[34]) + (h_RT[1] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[3] -= q; // O + wdot[34] -= q; // C2H4 + wdot[42] += q; // CH2CO + // d()/d[H2] + dqdci = -k_r * sc[42]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[96] -= dqdci; // dwdot[C2H4]/d[H2] + J[104] += dqdci; // dwdot[CH2CO]/d[H2] + // d()/d[O] + dqdci = +k_f * sc[34]; + J[187] += dqdci; // dwdot[H2]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[220] -= dqdci; // dwdot[C2H4]/d[O] + J[228] += dqdci; // dwdot[CH2CO]/d[O] + // d()/d[C2H4] + dqdci = +k_f * sc[3]; + J[2109] += dqdci; // dwdot[H2]/d[C2H4] + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2150] += dqdci; // dwdot[CH2CO]/d[C2H4] + // d()/d[CH2CO] + dqdci = -k_r * sc[1]; + J[2605] += dqdci; // dwdot[H2]/d[CH2CO] + J[2607] -= dqdci; // dwdot[O]/d[CH2CO] + J[2638] -= dqdci; // dwdot[C2H4]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 196: C2H4 + OH <=> CH2O + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[34]; + k_f = 0.178 * exp(1.68 * logT - (1036.87793989062) * invT); + dlnkfdT = 1.68 * invT + (1036.87793989062) * invT2; + // reverse + phi_r = sc[28] * sc[33]; + Kc = exp(g_RT[4] - g_RT[28] - g_RT[33] + g_RT[34]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[34]) + (h_RT[28] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[28] += q; // CH3 + wdot[33] += q; // CH2O + wdot[34] -= q; // C2H4 + // d()/d[OH] + dqdci = +k_f * sc[34]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[282] -= dqdci; // dwdot[C2H4]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[33]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1769] += dqdci; // dwdot[CH2O]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + // d()/d[CH2O] + dqdci = -k_r * sc[28]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2074] += dqdci; // dwdot[CH3]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] -= dqdci; // dwdot[C2H4]/d[CH2O] + // d()/d[C2H4] + dqdci = +k_f * sc[4]; + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2141] += dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + + // reaction 197: C2H4 + OH <=> CH3CHO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[34]; + k_f = 2.38e-08 * exp(3.91 * logT - (866.89135018179) * invT); + dlnkfdT = 3.91 * invT + (866.89135018179) * invT2; + // reverse + phi_r = sc[2] * sc[48]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[34] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[34]) + (h_RT[2] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[34] -= q; // C2H4 + wdot[48] += q; // CH3CHO + // d()/d[H] + dqdci = -k_r * sc[48]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[158] -= dqdci; // dwdot[C2H4]/d[H] + J[172] += dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[34]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[282] -= dqdci; // dwdot[C2H4]/d[OH] + J[296] += dqdci; // dwdot[CH3CHO]/d[OH] + // d()/d[C2H4] + dqdci = +k_f * sc[4]; + J[2110] += dqdci; // dwdot[H]/d[C2H4] + J[2112] -= dqdci; // dwdot[OH]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2156] += dqdci; // dwdot[CH3CHO]/d[C2H4] + // d()/d[CH3CHO] + dqdci = -k_r * sc[2]; + J[2978] += dqdci; // dwdot[H]/d[CH3CHO] + J[2980] -= dqdci; // dwdot[OH]/d[CH3CHO] + J[3010] -= dqdci; // dwdot[C2H4]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 199: C2H3 + O2 <=> CH2CHO + O + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 16600 * exp(0.58 * logT - (19.3235199669012) * invT); + dlnkfdT = 0.58 * invT + (19.3235199669012) * invT2; + // reverse + phi_r = sc[3] * sc[41]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[40] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[3] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[O] + dqdci = -k_r * sc[41]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[226] -= dqdci; // dwdot[C2H3]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + J[413] += dqdci; // dwdot[CH2CHO]/d[O2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2483] += dqdci; // dwdot[O]/d[C2H3] + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[3]; + J[2545] += dqdci; // dwdot[O]/d[CH2CHO] + J[2548] -= dqdci; // dwdot[O2]/d[CH2CHO] + J[2582] -= dqdci; // dwdot[C2H3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 200: C2H3 + O2 <=> C2H2 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 4.6e-05 * exp(2.76 * logT - (-247.985172908566) * invT); + dlnkfdT = 2.76 * invT + (-247.985172908566) * invT2; + // reverse + phi_r = sc[10] * sc[43]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[10] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + J[415] += dqdci; // dwdot[C2H2]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[43]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[660] -= dqdci; // dwdot[C2H3]/d[HO2] + J[663] += dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2490] += dqdci; // dwdot[HO2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[10]; + J[2672] -= dqdci; // dwdot[O2]/d[C2H2] + J[2676] += dqdci; // dwdot[HO2]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 201: C2H3 + O2 <=> CH2CO + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 5.26e-07 * exp(3.01 * logT - (894.216015134987) * invT); + dlnkfdT = 3.01 * invT + (894.216015134987) * invT2; + // reverse + phi_r = sc[4] * sc[42]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[40] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[4] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[40] -= q; // C2H3 + wdot[42] += q; // CH2CO + // d()/d[OH] + dqdci = -k_r * sc[42]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[288] -= dqdci; // dwdot[C2H3]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + J[414] += dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2484] += dqdci; // dwdot[OH]/d[C2H3] + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2522] += dqdci; // dwdot[CH2CO]/d[C2H3] + // d()/d[CH2CO] + dqdci = -k_r * sc[4]; + J[2608] += dqdci; // dwdot[OH]/d[CH2CO] + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2644] -= dqdci; // dwdot[C2H3]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 202: C2H3 + O2 <=> CH2O + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 6760000000 * exp(-1.31 * logT - (324.927001110108) * invT); + dlnkfdT = -1.31 * invT + (324.927001110108) * invT2; + // reverse + phi_r = sc[32] * sc[33]; + Kc = exp(g_RT[6] - g_RT[32] - g_RT[33] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[32] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[HCO] + dqdci = -k_r * sc[33]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2024] -= dqdci; // dwdot[C2H3]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[32]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2086] -= dqdci; // dwdot[C2H3]/d[CH2O] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2512] += dqdci; // dwdot[HCO]/d[C2H3] + J[2513] += dqdci; // dwdot[CH2O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 203: C2H3 + O2 => CH2O + CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 15800000000 * exp(-1.31 * logT - (324.927001110108) * invT); + dlnkfdT = -1.31 * invT + (324.927001110108) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[374] += dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2482] += dqdci; // dwdot[H]/d[C2H3] + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2513] += dqdci; // dwdot[CH2O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 204: C2H3 + O2 <=> CH3O + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 5.76999999999999e+15 * exp(-3.54 * logT - (2401.34992922012) * invT); + dlnkfdT = -3.54 * invT + (2401.34992922012) * invT2; + // reverse + phi_r = sc[26] * sc[35]; + Kc = exp(g_RT[6] - g_RT[26] - g_RT[35] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[26] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[35] += q; // CH3O + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[407] += dqdci; // dwdot[CH3O]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[CO] + dqdci = -k_r * sc[35]; + J[1618] -= dqdci; // dwdot[O2]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1647] += dqdci; // dwdot[CH3O]/d[CO] + J[1652] -= dqdci; // dwdot[C2H3]/d[CO] + // d()/d[CH3O] + dqdci = -k_r * sc[26]; + J[2176] -= dqdci; // dwdot[O2]/d[CH3O] + J[2196] += dqdci; // dwdot[CO]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2210] -= dqdci; // dwdot[C2H3]/d[CH3O] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2515] += dqdci; // dwdot[CH3O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 205: C2H3 + O2 <=> CH3 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[40]; + k_f = 53200000.0000001 * exp(-1.14 * logT - (224.786884614968) * invT); + dlnkfdT = -1.14 * invT + (224.786884614968) * invT2; + // reverse + phi_r = sc[25] * sc[28]; + Kc = exp(g_RT[6] - g_RT[25] - g_RT[28] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[40]) + (h_RT[25] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[28] += q; // CH3 + wdot[40] -= q; // C2H3 + // d()/d[O2] + dqdci = +k_f * sc[40]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[400] += dqdci; // dwdot[CH3]/d[O2] + J[412] -= dqdci; // dwdot[C2H3]/d[O2] + // d()/d[CO2] + dqdci = -k_r * sc[28]; + J[1556] -= dqdci; // dwdot[O2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1590] -= dqdci; // dwdot[C2H3]/d[CO2] + // d()/d[CH3] + dqdci = -k_r * sc[25]; + J[1742] -= dqdci; // dwdot[O2]/d[CH3] + J[1761] += dqdci; // dwdot[CO2]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1776] -= dqdci; // dwdot[C2H3]/d[CH3] + // d()/d[C2H3] + dqdci = +k_f * sc[6]; + J[2486] -= dqdci; // dwdot[O2]/d[C2H3] + J[2505] += dqdci; // dwdot[CO2]/d[C2H3] + J[2508] += dqdci; // dwdot[CH3]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 206: C2H3 + H <=> C2H2 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[40]; + k_f = 170000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[43]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[40]) + (h_RT[1] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[H2] + dqdci = -k_r * sc[43]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[102] -= dqdci; // dwdot[C2H3]/d[H2] + J[105] += dqdci; // dwdot[C2H2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[40]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[164] -= dqdci; // dwdot[C2H3]/d[H] + J[167] += dqdci; // dwdot[C2H2]/d[H] + // d()/d[C2H3] + dqdci = +k_f * sc[2]; + J[2481] += dqdci; // dwdot[H2]/d[C2H3] + J[2482] -= dqdci; // dwdot[H]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[1]; + J[2667] += dqdci; // dwdot[H2]/d[C2H2] + J[2668] -= dqdci; // dwdot[H]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 207: C2H3 + CH3 <=> C2H2 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[40]; + k_f = 20500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[27] * sc[43]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[40]) + (h_RT[27] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[CH4] + dqdci = -k_r * sc[43]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1714] -= dqdci; // dwdot[C2H3]/d[CH4] + J[1717] += dqdci; // dwdot[C2H2]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[40]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1776] -= dqdci; // dwdot[C2H3]/d[CH3] + J[1779] += dqdci; // dwdot[C2H2]/d[CH3] + // d()/d[C2H3] + dqdci = +k_f * sc[28]; + J[2507] += dqdci; // dwdot[CH4]/d[C2H3] + J[2508] -= dqdci; // dwdot[CH3]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[27]; + J[2693] += dqdci; // dwdot[CH4]/d[C2H2] + J[2694] -= dqdci; // dwdot[CH3]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 208: 2 C2H3 <=> C2H2 + C2H4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[40] * sc[40]); + k_f = 14500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[34] * sc[43]; + Kc = exp(-g_RT[34] + 2.000000 * g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[40]) + (h_RT[34] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] += q; // C2H4 + wdot[40] -= 2 * q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[C2H4] + dqdci = -k_r * sc[43]; + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += -2 * dqdci; // dwdot[C2H3]/d[C2H4] + J[2151] += dqdci; // dwdot[C2H2]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * 2.000000 * sc[40]; + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += -2 * dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[34]; + J[2700] += dqdci; // dwdot[C2H4]/d[C2H2] + J[2706] += -2 * dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] += -2 * dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 209: C2H3 + HO2 => CH2CHO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[40]; + k_f = 30110000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[HO2] + dqdci = +k_f * sc[40]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[660] -= dqdci; // dwdot[C2H3]/d[HO2] + J[661] += dqdci; // dwdot[CH2CHO]/d[HO2] + // d()/d[C2H3] + dqdci = +k_f * sc[10]; + J[2484] += dqdci; // dwdot[OH]/d[C2H3] + J[2490] -= dqdci; // dwdot[HO2]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 210: C2H3 + O <=> CH2CHO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[40]; + k_f = 10300000 * exp(0.2 * logT - (-214.873516298615) * invT); + dlnkfdT = 0.2 * invT + (-214.873516298615) * invT2; + // reverse + phi_r = sc[41]; + Kc = refCinv * exp(g_RT[3] + g_RT[40] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[40]) + (h_RT[41]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[O] + dqdci = +k_f * sc[40]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[226] -= dqdci; // dwdot[C2H3]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[C2H3] + dqdci = +k_f * sc[3]; + J[2483] -= dqdci; // dwdot[O]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/d[CH2CHO] + dqdci = -k_r; + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2582] -= dqdci; // dwdot[C2H3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 211: C2H3 + O <=> C2H2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[40]; + k_f = 1030000 * exp(0.2 * logT - (-214.873516298615) * invT); + dlnkfdT = 0.2 * invT + (-214.873516298615) * invT2; + // reverse + phi_r = sc[4] * sc[43]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[40]) + (h_RT[4] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[O] + dqdci = +k_f * sc[40]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[226] -= dqdci; // dwdot[C2H3]/d[O] + J[229] += dqdci; // dwdot[C2H2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[43]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[288] -= dqdci; // dwdot[C2H3]/d[OH] + J[291] += dqdci; // dwdot[C2H2]/d[OH] + // d()/d[C2H3] + dqdci = +k_f * sc[3]; + J[2483] -= dqdci; // dwdot[O]/d[C2H3] + J[2484] += dqdci; // dwdot[OH]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[4]; + J[2669] -= dqdci; // dwdot[O]/d[C2H2] + J[2670] += dqdci; // dwdot[OH]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 212: C2H3 + HCO <=> C2H4 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[32] * sc[40]; + k_f = 90330000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[34]; + Kc = exp(-g_RT[26] + g_RT[32] - g_RT[34] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[40]) + (h_RT[26] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= q; // HCO + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + // d()/d[CO] + dqdci = -k_r * sc[34]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + J[1646] += dqdci; // dwdot[C2H4]/d[CO] + J[1652] -= dqdci; // dwdot[C2H3]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[40]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2018] += dqdci; // dwdot[C2H4]/d[HCO] + J[2024] -= dqdci; // dwdot[C2H3]/d[HCO] + // d()/d[C2H4] + dqdci = -k_r * sc[26]; + J[2134] += dqdci; // dwdot[CO]/d[C2H4] + J[2140] -= dqdci; // dwdot[HCO]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[32]; + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2512] -= dqdci; // dwdot[HCO]/d[C2H3] + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 213: C2H2 + O2 <=> 2 HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[43]; + k_f = 6100000 * exp(-(26796.2874541013) * invT); + dlnkfdT = (26796.2874541013) * invT2; + // reverse + phi_r = (sc[32] * sc[32]); + Kc = exp(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[43]) + (2.000000 * h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[32] += 2 * q; // HCO + wdot[43] -= q; // C2H2 + // d()/d[O2] + dqdci = +k_f * sc[43]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[404] += 2 * dqdci; // dwdot[HCO]/d[O2] + J[415] -= dqdci; // dwdot[C2H2]/d[O2] + // d()/d[HCO] + dqdci = -k_r * 2.000000 * sc[32]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[2016] += 2 * dqdci; // dwdot[HCO]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[C2H2] + dqdci = +k_f * sc[6]; + J[2672] -= dqdci; // dwdot[O2]/d[C2H2] + J[2698] += 2 * dqdci; // dwdot[HCO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3814] += 2 * dqdT; // dwdot[HCO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 214: C2H2 + O2 <=> 2 HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[43]; + k_f = 17 * exp(1.67 * logT - (35708.2546055029) * invT); + dlnkfdT = 1.67 * invT + (35708.2546055029) * invT2; + // reverse + phi_r = (sc[32] * sc[32]); + Kc = exp(g_RT[6] - 2.000000 * g_RT[32] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[43]) + (2.000000 * h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[32] += 2 * q; // HCO + wdot[43] -= q; // C2H2 + // d()/d[O2] + dqdci = +k_f * sc[43]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[404] += 2 * dqdci; // dwdot[HCO]/d[O2] + J[415] -= dqdci; // dwdot[C2H2]/d[O2] + // d()/d[HCO] + dqdci = -k_r * 2.000000 * sc[32]; + J[1990] -= dqdci; // dwdot[O2]/d[HCO] + J[2016] += 2 * dqdci; // dwdot[HCO]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[C2H2] + dqdci = +k_f * sc[6]; + J[2672] -= dqdci; // dwdot[O2]/d[C2H2] + J[2698] += 2 * dqdci; // dwdot[HCO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3814] += 2 * dqdT; // dwdot[HCO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 215: C2H2 + CH3O2 <=> CH2CHO + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[43]; + k_f = 4.458e-09 * exp(4.301 * logT - (4550.5983732054) * invT); + dlnkfdT = 4.301 * invT + (4550.5983732054) * invT2; + // reverse + phi_r = sc[33] * sc[41]; + Kc = exp(g_RT[29] - g_RT[33] - g_RT[41] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[43]) + (h_RT[33] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[33] += q; // CH2O + wdot[41] += q; // CH2CHO + wdot[43] -= q; // C2H2 + // d()/d[CH3O2] + dqdci = +k_f * sc[43]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1831] += dqdci; // dwdot[CH2O]/d[CH3O2] + J[1839] += dqdci; // dwdot[CH2CHO]/d[CH3O2] + J[1841] -= dqdci; // dwdot[C2H2]/d[CH3O2] + // d()/d[CH2O] + dqdci = -k_r * sc[41]; + J[2075] -= dqdci; // dwdot[CH3O2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2087] += dqdci; // dwdot[CH2CHO]/d[CH2O] + J[2089] -= dqdci; // dwdot[C2H2]/d[CH2O] + // d()/d[CH2CHO] + dqdci = -k_r * sc[33]; + J[2571] -= dqdci; // dwdot[CH3O2]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2585] -= dqdci; // dwdot[C2H2]/d[CH2CHO] + // d()/d[C2H2] + dqdci = +k_f * sc[29]; + J[2695] -= dqdci; // dwdot[CH3O2]/d[C2H2] + J[2699] += dqdci; // dwdot[CH2O]/d[C2H2] + J[2707] += dqdci; // dwdot[CH2CHO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 216: C2H2 + OH <=> CH2CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[43]; + k_f = 7.528 * exp(1.55 * logT - (1059.77429818474) * invT); + dlnkfdT = 1.55 * invT + (1059.77429818474) * invT2; + // reverse + phi_r = sc[2] * sc[42]; + Kc = exp(-g_RT[2] + g_RT[4] - g_RT[42] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[43]) + (h_RT[2] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[42] += q; // CH2CO + wdot[43] -= q; // C2H2 + // d()/d[H] + dqdci = -k_r * sc[42]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[166] += dqdci; // dwdot[CH2CO]/d[H] + J[167] -= dqdci; // dwdot[C2H2]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[43]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[291] -= dqdci; // dwdot[C2H2]/d[OH] + // d()/d[CH2CO] + dqdci = -k_r * sc[2]; + J[2606] += dqdci; // dwdot[H]/d[CH2CO] + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2647] -= dqdci; // dwdot[C2H2]/d[CH2CO] + // d()/d[C2H2] + dqdci = +k_f * sc[4]; + J[2668] += dqdci; // dwdot[H]/d[C2H2] + J[2670] -= dqdci; // dwdot[OH]/d[C2H2] + J[2708] += dqdci; // dwdot[CH2CO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 217: C2H2 + OH <=> CH3 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[43]; + k_f = 1277 * exp(0.73 * logT - (1297.79578111037) * invT); + dlnkfdT = 0.73 * invT + (1297.79578111037) * invT2; + // reverse + phi_r = sc[26] * sc[28]; + Kc = exp(g_RT[4] - g_RT[26] - g_RT[28] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[43]) + (h_RT[26] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[28] += q; // CH3 + wdot[43] -= q; // C2H2 + // d()/d[OH] + dqdci = +k_f * sc[43]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[291] -= dqdci; // dwdot[C2H2]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[28]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[26]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1779] -= dqdci; // dwdot[C2H2]/d[CH3] + // d()/d[C2H2] + dqdci = +k_f * sc[4]; + J[2670] -= dqdci; // dwdot[OH]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2694] += dqdci; // dwdot[CH3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 218: C2H2 + O <=> CH2 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[43]; + k_f = 105 * exp(1.35 * logT - (850.436165209976) * invT); + dlnkfdT = 1.35 * invT + (850.436165209976) * invT2; + // reverse + phi_r = sc[26] * sc[31]; + Kc = exp(g_RT[3] - g_RT[26] - g_RT[31] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[43]) + (h_RT[26] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[26] += q; // CO + wdot[31] += q; // CH2 + wdot[43] -= q; // C2H2 + // d()/d[O] + dqdci = +k_f * sc[43]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[212] += dqdci; // dwdot[CO]/d[O] + J[217] += dqdci; // dwdot[CH2]/d[O] + J[229] -= dqdci; // dwdot[C2H2]/d[O] + // d()/d[CO] + dqdci = -k_r * sc[31]; + J[1615] -= dqdci; // dwdot[O]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1643] += dqdci; // dwdot[CH2]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH2] + dqdci = -k_r * sc[26]; + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1965] -= dqdci; // dwdot[C2H2]/d[CH2] + // d()/d[C2H2] + dqdci = +k_f * sc[3]; + J[2669] -= dqdci; // dwdot[O]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2697] += dqdci; // dwdot[CH2]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 219: C2H2 + O <=> H + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[43]; + k_f = 443000 * exp(0.5 * logT - (1423.34833922865) * invT); + dlnkfdT = 0.5 * invT + (1423.34833922865) * invT2; + // reverse + phi_r = sc[2] * sc[49]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[43] - g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[43]) + (h_RT[2] + h_RT[49])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[43] -= q; // C2H2 + wdot[49] += q; // HCCO + // d()/d[H] + dqdci = -k_r * sc[49]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[167] -= dqdci; // dwdot[C2H2]/d[H] + J[173] += dqdci; // dwdot[HCCO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[43]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[229] -= dqdci; // dwdot[C2H2]/d[O] + J[235] += dqdci; // dwdot[HCCO]/d[O] + // d()/d[C2H2] + dqdci = +k_f * sc[3]; + J[2668] += dqdci; // dwdot[H]/d[C2H2] + J[2669] -= dqdci; // dwdot[O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + J[2715] += dqdci; // dwdot[HCCO]/d[C2H2] + // d()/d[HCCO] + dqdci = -k_r * sc[2]; + J[3040] += dqdci; // dwdot[H]/d[HCCO] + J[3041] -= dqdci; // dwdot[O]/d[HCCO] + J[3081] -= dqdci; // dwdot[C2H2]/d[HCCO] + J[3087] += dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 220: C2H2 + HO2 <=> CH2CHO + O + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 2.48e-10 * exp(4.19 * logT - (4127.88630959612) * invT); + dlnkfdT = 4.19 * invT + (4127.88630959612) * invT2; + // reverse + phi_r = sc[3] * sc[41]; + Kc = exp(-g_RT[3] + g_RT[10] - g_RT[41] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[3] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[10] -= q; // HO2 + wdot[41] += q; // CH2CHO + wdot[43] -= q; // C2H2 + // d()/d[O] + dqdci = -k_r * sc[41]; + J[189] += dqdci; // dwdot[O]/d[O] + J[196] -= dqdci; // dwdot[HO2]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + J[229] -= dqdci; // dwdot[C2H2]/d[O] + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[623] += dqdci; // dwdot[O]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[661] += dqdci; // dwdot[CH2CHO]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CH2CHO] + dqdci = -k_r * sc[3]; + J[2545] += dqdci; // dwdot[O]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2585] -= dqdci; // dwdot[C2H2]/d[CH2CHO] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2669] += dqdci; // dwdot[O]/d[C2H2] + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2707] += dqdci; // dwdot[CH2CHO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 221: C2H2 + HO2 <=> CH2CO + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 3.28e-21 * exp(6.7 * logT - (5077.45615796962) * invT); + dlnkfdT = 6.7 * invT + (5077.45615796962) * invT2; + // reverse + phi_r = sc[4] * sc[42]; + Kc = exp(-g_RT[4] + g_RT[10] - g_RT[42] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[4] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[42] += q; // CH2CO + wdot[43] -= q; // C2H2 + // d()/d[OH] + dqdci = -k_r * sc[42]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[291] -= dqdci; // dwdot[C2H2]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[662] += dqdci; // dwdot[CH2CO]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CH2CO] + dqdci = -k_r * sc[4]; + J[2608] += dqdci; // dwdot[OH]/d[CH2CO] + J[2614] -= dqdci; // dwdot[HO2]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2647] -= dqdci; // dwdot[C2H2]/d[CH2CO] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2670] += dqdci; // dwdot[OH]/d[C2H2] + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2708] += dqdci; // dwdot[CH2CO]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 222: C2H2 + HO2 <=> CH2O + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 80.7000000000001 * exp(0.6 * logT - (5459.90082398121) * invT); + dlnkfdT = 0.6 * invT + (5459.90082398121) * invT2; + // reverse + phi_r = sc[32] * sc[33]; + Kc = exp(g_RT[10] - g_RT[32] - g_RT[33] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[32] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[HCO] + dqdci = -k_r * sc[33]; + J[1994] -= dqdci; // dwdot[HO2]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[32]; + J[2056] -= dqdci; // dwdot[HO2]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2089] -= dqdci; // dwdot[C2H2]/d[CH2O] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2698] += dqdci; // dwdot[HCO]/d[C2H2] + J[2699] += dqdci; // dwdot[CH2O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 223: C2H2 + HO2 => CH2O + CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 188 * exp(0.6 * logT - (5459.90082398121) * invT); + dlnkfdT = 0.6 * invT + (5459.90082398121) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[10] -= q; // HO2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[622] += dqdci; // dwdot[H]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2668] += dqdci; // dwdot[H]/d[C2H2] + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2699] += dqdci; // dwdot[CH2O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 224: C2H2 + HO2 <=> CH3O + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 0.538 * exp(0.86 * logT - (5384.4183241105) * invT); + dlnkfdT = 0.86 * invT + (5384.4183241105) * invT2; + // reverse + phi_r = sc[26] * sc[35]; + Kc = exp(g_RT[10] - g_RT[26] - g_RT[35] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[26] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[26] += q; // CO + wdot[35] += q; // CH3O + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[655] += dqdci; // dwdot[CH3O]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CO] + dqdci = -k_r * sc[35]; + J[1622] -= dqdci; // dwdot[HO2]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1647] += dqdci; // dwdot[CH3O]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[CH3O] + dqdci = -k_r * sc[26]; + J[2180] -= dqdci; // dwdot[HO2]/d[CH3O] + J[2196] += dqdci; // dwdot[CO]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2213] -= dqdci; // dwdot[C2H2]/d[CH3O] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2701] += dqdci; // dwdot[CH3O]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 225: C2H2 + HO2 <=> CH3 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[10] * sc[43]; + k_f = 1.38 * exp(0.68 * logT - (5439.77215734902) * invT); + dlnkfdT = 0.68 * invT + (5439.77215734902) * invT2; + // reverse + phi_r = sc[25] * sc[28]; + Kc = exp(g_RT[10] - g_RT[25] - g_RT[28] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[43]) + (h_RT[25] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] -= q; // HO2 + wdot[25] += q; // CO2 + wdot[28] += q; // CH3 + wdot[43] -= q; // C2H2 + // d()/d[HO2] + dqdci = +k_f * sc[43]; + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[645] += dqdci; // dwdot[CO2]/d[HO2] + J[648] += dqdci; // dwdot[CH3]/d[HO2] + J[663] -= dqdci; // dwdot[C2H2]/d[HO2] + // d()/d[CO2] + dqdci = -k_r * sc[28]; + J[1560] -= dqdci; // dwdot[HO2]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1578] += dqdci; // dwdot[CH3]/d[CO2] + J[1593] -= dqdci; // dwdot[C2H2]/d[CO2] + // d()/d[CH3] + dqdci = -k_r * sc[25]; + J[1746] -= dqdci; // dwdot[HO2]/d[CH3] + J[1761] += dqdci; // dwdot[CO2]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1779] -= dqdci; // dwdot[C2H2]/d[CH3] + // d()/d[C2H2] + dqdci = +k_f * sc[10]; + J[2676] -= dqdci; // dwdot[HO2]/d[C2H2] + J[2691] += dqdci; // dwdot[CO2]/d[C2H2] + J[2694] += dqdci; // dwdot[CH3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 227: CH3CHO <=> CH4 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[48]; + k_f = 1.867e+45 * exp(-9.43 * logT - (44995.118172929) * invT); + dlnkfdT = -9.43 * invT + (44995.118172929) * invT2; + // reverse + phi_r = sc[26] * sc[27]; + Kc = refC * exp(-g_RT[26] - g_RT[27] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[48]) + (h_RT[26] + h_RT[27]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[27] += q; // CH4 + wdot[48] -= q; // CH3CHO + // d()/d[CO] + dqdci = -k_r * sc[27]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1639] += dqdci; // dwdot[CH4]/d[CO] + J[1660] -= dqdci; // dwdot[CH3CHO]/d[CO] + // d()/d[CH4] + dqdci = -k_r * sc[26]; + J[1700] += dqdci; // dwdot[CO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1722] -= dqdci; // dwdot[CH3CHO]/d[CH4] + // d()/d[CH3CHO] + dqdci = +k_f; + J[3002] += dqdci; // dwdot[CO]/d[CH3CHO] + J[3003] += dqdci; // dwdot[CH4]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 228: CH3CHO <=> CH2CO + H2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[48]; + k_f = 8.54399999999994e+44 * exp(-9.77 * logT - (45744.911004978) * invT); + dlnkfdT = -9.77 * invT + (45744.911004978) * invT2; + // reverse + phi_r = sc[1] * sc[42]; + Kc = refC * exp(-g_RT[1] - g_RT[42] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[48]) + (h_RT[1] + h_RT[42]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[42] += q; // CH2CO + wdot[48] -= q; // CH3CHO + // d()/d[H2] + dqdci = -k_r * sc[42]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[104] += dqdci; // dwdot[CH2CO]/d[H2] + J[110] -= dqdci; // dwdot[CH3CHO]/d[H2] + // d()/d[CH2CO] + dqdci = -k_r * sc[1]; + J[2605] += dqdci; // dwdot[H2]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2652] -= dqdci; // dwdot[CH3CHO]/d[CH2CO] + // d()/d[CH3CHO] + dqdci = +k_f; + J[2977] += dqdci; // dwdot[H2]/d[CH3CHO] + J[3018] += dqdci; // dwdot[CH2CO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 229: CH3CHO + H <=> CH2CHO + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[48]; + k_f = 0.105 * exp(2.5 * logT - (4046.36520973575) * invT); + dlnkfdT = 2.5 * invT + (4046.36520973575) * invT2; + // reverse + phi_r = sc[1] * sc[41]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[48]) + (h_RT[1] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[H2] + dqdci = -k_r * sc[41]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[103] += dqdci; // dwdot[CH2CHO]/d[H2] + J[110] -= dqdci; // dwdot[CH3CHO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[48]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[165] += dqdci; // dwdot[CH2CHO]/d[H] + J[172] -= dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[CH2CHO] + dqdci = -k_r * sc[1]; + J[2543] += dqdci; // dwdot[H2]/d[CH2CHO] + J[2544] -= dqdci; // dwdot[H]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[2]; + J[2977] += dqdci; // dwdot[H2]/d[CH3CHO] + J[2978] -= dqdci; // dwdot[H]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 230: CH3CHO + OH <=> CH2CHO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[48]; + k_f = 85000000 * exp(-(2673.59014542048) * invT); + dlnkfdT = (2673.59014542048) * invT2; + // reverse + phi_r = sc[5] * sc[41]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[48]) + (h_RT[5] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[OH] + dqdci = +k_f * sc[48]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[289] += dqdci; // dwdot[CH2CHO]/d[OH] + J[296] -= dqdci; // dwdot[CH3CHO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[41]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[351] += dqdci; // dwdot[CH2CHO]/d[H2O] + J[358] -= dqdci; // dwdot[CH3CHO]/d[H2O] + // d()/d[CH2CHO] + dqdci = -k_r * sc[5]; + J[2546] -= dqdci; // dwdot[OH]/d[CH2CHO] + J[2547] += dqdci; // dwdot[H2O]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[4]; + J[2980] -= dqdci; // dwdot[OH]/d[CH3CHO] + J[2981] += dqdci; // dwdot[H2O]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 231: CH3CHO + HO2 <=> CH2CHO + H2O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[48]; + k_f = 11000000 * exp(-(11698.7810466281) * invT); + dlnkfdT = (11698.7810466281) * invT2; + // reverse + phi_r = sc[9] * sc[41]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[48]) + (h_RT[9] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[H2O2] + dqdci = -k_r * sc[41]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[599] += dqdci; // dwdot[CH2CHO]/d[H2O2] + J[606] -= dqdci; // dwdot[CH3CHO]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[48]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[661] += dqdci; // dwdot[CH2CHO]/d[HO2] + J[668] -= dqdci; // dwdot[CH3CHO]/d[HO2] + // d()/d[CH2CHO] + dqdci = -k_r * sc[9]; + J[2551] += dqdci; // dwdot[H2O2]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[10]; + J[2985] += dqdci; // dwdot[H2O2]/d[CH3CHO] + J[2986] -= dqdci; // dwdot[HO2]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 232: CH3 + CH3CHO <=> CH2CHO + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[48]; + k_f = 1.437e-06 * exp(3.7 * logT - (4456.9900090324) * invT); + dlnkfdT = 3.7 * invT + (4456.9900090324) * invT2; + // reverse + phi_r = sc[27] * sc[41]; + Kc = exp(-g_RT[27] + g_RT[28] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[48]) + (h_RT[27] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[CH4] + dqdci = -k_r * sc[41]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1715] += dqdci; // dwdot[CH2CHO]/d[CH4] + J[1722] -= dqdci; // dwdot[CH3CHO]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[48]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1777] += dqdci; // dwdot[CH2CHO]/d[CH3] + J[1784] -= dqdci; // dwdot[CH3CHO]/d[CH3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[27]; + J[2569] += dqdci; // dwdot[CH4]/d[CH2CHO] + J[2570] -= dqdci; // dwdot[CH3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[28]; + J[3003] += dqdci; // dwdot[CH4]/d[CH3CHO] + J[3004] -= dqdci; // dwdot[CH3]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 233: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[48]; + k_f = 8.23e-09 * exp(4.2759 * logT - (8462.59466883797) * invT); + dlnkfdT = 4.2759 * invT + (8462.59466883797) * invT2; + // reverse + phi_r = sc[30] * sc[41]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[48]) + (h_RT[30] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[CH3O2] + dqdci = +k_f * sc[48]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1839] += dqdci; // dwdot[CH2CHO]/d[CH3O2] + J[1846] -= dqdci; // dwdot[CH3CHO]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[41]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1901] += dqdci; // dwdot[CH2CHO]/d[CH3O2H] + J[1908] -= dqdci; // dwdot[CH3CHO]/d[CH3O2H] + // d()/d[CH2CHO] + dqdci = -k_r * sc[30]; + J[2571] -= dqdci; // dwdot[CH3O2]/d[CH2CHO] + J[2572] += dqdci; // dwdot[CH3O2H]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[29]; + J[3005] -= dqdci; // dwdot[CH3O2]/d[CH3CHO] + J[3006] += dqdci; // dwdot[CH3O2H]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 234: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[48]; + k_f = 7.08e-15 * exp(5.6571 * logT - (5887.13177324942) * invT); + dlnkfdT = 5.6571 * invT + (5887.13177324942) * invT2; + // reverse + phi_r = sc[30] * sc[41]; + Kc = exp(g_RT[29] - g_RT[30] - g_RT[41] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[48]) + (h_RT[30] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[41] += q; // CH2CHO + wdot[48] -= q; // CH3CHO + // d()/d[CH3O2] + dqdci = +k_f * sc[48]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1839] += dqdci; // dwdot[CH2CHO]/d[CH3O2] + J[1846] -= dqdci; // dwdot[CH3CHO]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[41]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1901] += dqdci; // dwdot[CH2CHO]/d[CH3O2H] + J[1908] -= dqdci; // dwdot[CH3CHO]/d[CH3O2H] + // d()/d[CH2CHO] + dqdci = -k_r * sc[30]; + J[2571] -= dqdci; // dwdot[CH3O2]/d[CH2CHO] + J[2572] += dqdci; // dwdot[CH3O2H]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] -= dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = +k_f * sc[29]; + J[3005] -= dqdci; // dwdot[CH3O2]/d[CH3CHO] + J[3006] += dqdci; // dwdot[CH3O2H]/d[CH3CHO] + J[3017] += dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 235: CH2CHO + HO2 => CH2O + CO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[41]; + k_f = 10000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[10] -= q; // HO2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[HO2] + dqdci = +k_f * sc[41]; + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[646] += dqdci; // dwdot[CO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[661] -= dqdci; // dwdot[CH2CHO]/d[HO2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[10]; + J[2547] += dqdci; // dwdot[H2O]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2568] += dqdci; // dwdot[CO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 236: CH2CHO + HO2 => CH2O + HCO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[41]; + k_f = 40000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[HO2] + dqdci = +k_f * sc[41]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[652] += dqdci; // dwdot[HCO]/d[HO2] + J[653] += dqdci; // dwdot[CH2O]/d[HO2] + J[661] -= dqdci; // dwdot[CH2CHO]/d[HO2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[10]; + J[2546] += dqdci; // dwdot[OH]/d[CH2CHO] + J[2552] -= dqdci; // dwdot[HO2]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 237: CH2CHO <=> CH2CO + H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[41]; + k_f = 1.32e+34 * exp(-6.57 * logT - (24886.0769907066) * invT); + dlnkfdT = -6.57 * invT + (24886.0769907066) * invT2; + // reverse + phi_r = sc[2] * sc[42]; + Kc = refC * exp(-g_RT[2] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[41]) + (h_RT[2] + h_RT[42]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[H] + dqdci = -k_r * sc[42]; + J[126] += dqdci; // dwdot[H]/d[H] + J[165] -= dqdci; // dwdot[CH2CHO]/d[H] + J[166] += dqdci; // dwdot[CH2CO]/d[H] + // d()/d[CH2CHO] + dqdci = +k_f; + J[2544] += dqdci; // dwdot[H]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[2]; + J[2606] += dqdci; // dwdot[H]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 238: CH2CHO <=> CH3 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[41]; + k_f = 6.51000000000001e+34 * exp(-6.87 * logT - (23747.2976759905) * invT); + dlnkfdT = -6.87 * invT + (23747.2976759905) * invT2; + // reverse + phi_r = sc[26] * sc[28]; + Kc = refC * exp(-g_RT[26] - g_RT[28] + g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[41]) + (h_RT[26] + h_RT[28]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[28] += q; // CH3 + wdot[41] -= q; // CH2CHO + // d()/d[CO] + dqdci = -k_r * sc[28]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1653] -= dqdci; // dwdot[CH2CHO]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[26]; + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1777] -= dqdci; // dwdot[CH2CHO]/d[CH3] + // d()/d[CH2CHO] + dqdci = +k_f; + J[2568] += dqdci; // dwdot[CO]/d[CH2CHO] + J[2570] += dqdci; // dwdot[CH3]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 239: CH2CHO + H <=> CH3 + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[41]; + k_f = 1.9282e+16 * exp(-2.3 * logT - (3871.09484503597) * invT); + dlnkfdT = -2.3 * invT + (3871.09484503597) * invT2; + // reverse + phi_r = sc[28] * sc[32]; + Kc = exp(g_RT[2] - g_RT[28] - g_RT[32] + g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[41]) + (h_RT[28] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[32] += q; // HCO + wdot[41] -= q; // CH2CHO + // d()/d[H] + dqdci = +k_f * sc[41]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[156] += dqdci; // dwdot[HCO]/d[H] + J[165] -= dqdci; // dwdot[CH2CHO]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[32]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1768] += dqdci; // dwdot[HCO]/d[CH3] + J[1777] -= dqdci; // dwdot[CH2CHO]/d[CH3] + // d()/d[HCO] + dqdci = -k_r * sc[28]; + J[1986] -= dqdci; // dwdot[H]/d[HCO] + J[2012] += dqdci; // dwdot[CH3]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2025] -= dqdci; // dwdot[CH2CHO]/d[HCO] + // d()/d[CH2CHO] + dqdci = +k_f * sc[2]; + J[2544] -= dqdci; // dwdot[H]/d[CH2CHO] + J[2570] += dqdci; // dwdot[CH3]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 240: CH2CHO + OH <=> CH2CO + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[41]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[42]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[41]) + (h_RT[5] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[OH] + dqdci = +k_f * sc[41]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[289] -= dqdci; // dwdot[CH2CHO]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[42]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[351] -= dqdci; // dwdot[CH2CHO]/d[H2O] + J[352] += dqdci; // dwdot[CH2CO]/d[H2O] + // d()/d[CH2CHO] + dqdci = +k_f * sc[4]; + J[2546] -= dqdci; // dwdot[OH]/d[CH2CHO] + J[2547] += dqdci; // dwdot[H2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[5]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2609] += dqdci; // dwdot[H2O]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 241: CH2CHO + OH <=> CH2OH + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[41]; + k_f = 10000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[32] * sc[44]; + Kc = exp(g_RT[4] - g_RT[32] + g_RT[41] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[41]) + (h_RT[32] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[32] += q; // HCO + wdot[41] -= q; // CH2CHO + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[41]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[280] += dqdci; // dwdot[HCO]/d[OH] + J[289] -= dqdci; // dwdot[CH2CHO]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[HCO] + dqdci = -k_r * sc[44]; + J[1988] -= dqdci; // dwdot[OH]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2025] -= dqdci; // dwdot[CH2CHO]/d[HCO] + J[2028] += dqdci; // dwdot[CH2OH]/d[HCO] + // d()/d[CH2CHO] + dqdci = +k_f * sc[4]; + J[2546] -= dqdci; // dwdot[OH]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2586] += dqdci; // dwdot[CH2OH]/d[CH2CHO] + // d()/d[CH2OH] + dqdci = -k_r * sc[32]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2760] += dqdci; // dwdot[HCO]/d[CH2OH] + J[2769] -= dqdci; // dwdot[CH2CHO]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 242: CH2CHO + O <=> CH2O + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[41]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[32] * sc[33]; + Kc = exp(g_RT[3] - g_RT[32] - g_RT[33] + g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[41]) + (h_RT[32] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[32] += q; // HCO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[O] + dqdci = +k_f * sc[41]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[227] -= dqdci; // dwdot[CH2CHO]/d[O] + // d()/d[HCO] + dqdci = -k_r * sc[33]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + J[2025] -= dqdci; // dwdot[CH2CHO]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[32]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2087] -= dqdci; // dwdot[CH2CHO]/d[CH2O] + // d()/d[CH2CHO] + dqdci = +k_f * sc[3]; + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2574] += dqdci; // dwdot[HCO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 243: CH2CHO + O2 <=> CH2CO + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[41]; + k_f = 0.251 * exp(2.33 * logT - (11976.5566461523) * invT); + dlnkfdT = 2.33 * invT + (11976.5566461523) * invT2; + // reverse + phi_r = sc[10] * sc[42]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[41]) + (h_RT[10] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[O2] + dqdci = +k_f * sc[41]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[413] -= dqdci; // dwdot[CH2CHO]/d[O2] + J[414] += dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[42]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[661] -= dqdci; // dwdot[CH2CHO]/d[HO2] + J[662] += dqdci; // dwdot[CH2CO]/d[HO2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[6]; + J[2548] -= dqdci; // dwdot[O2]/d[CH2CHO] + J[2552] += dqdci; // dwdot[HO2]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[10]; + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2614] += dqdci; // dwdot[HO2]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 244: CH2CHO + O2 => CH2O + CO + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[41]; + k_f = 16500000000000.1 * exp(-2.22 * logT - (5203.2603244208) * invT); + dlnkfdT = -2.22 * invT + (5203.2603244208) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[41] -= q; // CH2CHO + // d()/d[O2] + dqdci = +k_f * sc[41]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[413] -= dqdci; // dwdot[CH2CHO]/d[O2] + // d()/d[CH2CHO] + dqdci = +k_f * sc[6]; + J[2546] += dqdci; // dwdot[OH]/d[CH2CHO] + J[2548] -= dqdci; // dwdot[O2]/d[CH2CHO] + J[2568] += dqdci; // dwdot[CO]/d[CH2CHO] + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + + // reaction 246: CH2CO + H <=> H2 + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[42]; + k_f = 1401000000 * exp(-0.171 * logT - (4419.85261909601) * invT); + dlnkfdT = -0.171 * invT + (4419.85261909601) * invT2; + // reverse + phi_r = sc[1] * sc[49]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[42] - g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[42]) + (h_RT[1] + h_RT[49])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[H2] + dqdci = -k_r * sc[49]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[104] -= dqdci; // dwdot[CH2CO]/d[H2] + J[111] += dqdci; // dwdot[HCCO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[42]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[166] -= dqdci; // dwdot[CH2CO]/d[H] + J[173] += dqdci; // dwdot[HCCO]/d[H] + // d()/d[CH2CO] + dqdci = +k_f * sc[2]; + J[2605] += dqdci; // dwdot[H2]/d[CH2CO] + J[2606] -= dqdci; // dwdot[H]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/d[HCCO] + dqdci = -k_r * sc[1]; + J[3039] += dqdci; // dwdot[H2]/d[HCCO] + J[3040] -= dqdci; // dwdot[H]/d[HCCO] + J[3080] -= dqdci; // dwdot[CH2CO]/d[HCCO] + J[3087] += dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 247: CH2CO + OH => H2O + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 0.0393 * exp(2.45 * logT - (2276.55219610055) * invT); + dlnkfdT = 2.45 * invT + (2276.55219610055) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[297] += dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2609] += dqdci; // dwdot[H2O]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 248: CH2CO + OH => H2O + HCCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 0.00026 * exp(2.7 * logT - (643.614115564236) * invT); + dlnkfdT = 2.7 * invT + (643.614115564236) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[297] += dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2609] += dqdci; // dwdot[H2O]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 249: CH2CO + OH <=> CH2OH + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 35 * exp(1.41 * logT - (-628.517615590095) * invT); + dlnkfdT = 1.41 * invT + (-628.517615590095) * invT2; + // reverse + phi_r = sc[26] * sc[44]; + Kc = exp(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[42]) + (h_RT[26] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[42] -= q; // CH2CO + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[44]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + J[1656] += dqdci; // dwdot[CH2OH]/d[CO] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2648] += dqdci; // dwdot[CH2OH]/d[CH2CO] + // d()/d[CH2OH] + dqdci = -k_r * sc[26]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2754] += dqdci; // dwdot[CO]/d[CH2OH] + J[2770] -= dqdci; // dwdot[CH2CO]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 250: CH2CO + OH <=> CH2OH + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[42]; + k_f = 4.09 * exp(1.76 * logT - (1050.71639820025) * invT); + dlnkfdT = 1.76 * invT + (1050.71639820025) * invT2; + // reverse + phi_r = sc[26] * sc[44]; + Kc = exp(g_RT[4] - g_RT[26] + g_RT[42] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[42]) + (h_RT[26] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[42] -= q; // CH2CO + wdot[44] += q; // CH2OH + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + J[292] += dqdci; // dwdot[CH2OH]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[44]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + J[1656] += dqdci; // dwdot[CH2OH]/d[CO] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2648] += dqdci; // dwdot[CH2OH]/d[CH2CO] + // d()/d[CH2OH] + dqdci = -k_r * sc[26]; + J[2732] -= dqdci; // dwdot[OH]/d[CH2OH] + J[2754] += dqdci; // dwdot[CO]/d[CH2OH] + J[2770] -= dqdci; // dwdot[CH2CO]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 251: CH2CO + OH => CH3 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[42]; + k_f = 306 * exp(0.91 * logT - (188.605606343609) * invT); + dlnkfdT = 0.91 * invT + (188.605606343609) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] -= q; // OH + wdot[25] += q; // CO2 + wdot[28] += q; // CH3 + wdot[42] -= q; // CH2CO + // d()/d[OH] + dqdci = +k_f * sc[42]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[290] -= dqdci; // dwdot[CH2CO]/d[OH] + // d()/d[CH2CO] + dqdci = +k_f * sc[4]; + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2629] += dqdci; // dwdot[CO2]/d[CH2CO] + J[2632] += dqdci; // dwdot[CH3]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 252: CH2CO + H <=> CH3 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[42]; + k_f = 780 * exp(1.45 * logT - (1398.94233093712) * invT); + dlnkfdT = 1.45 * invT + (1398.94233093712) * invT2; + // reverse + phi_r = sc[26] * sc[28]; + Kc = exp(g_RT[2] - g_RT[26] - g_RT[28] + g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[42]) + (h_RT[26] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[26] += q; // CO + wdot[28] += q; // CH3 + wdot[42] -= q; // CH2CO + // d()/d[H] + dqdci = +k_f * sc[42]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[166] -= dqdci; // dwdot[CH2CO]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[28]; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] += dqdci; // dwdot[CH3]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + // d()/d[CH3] + dqdci = -k_r * sc[26]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1778] -= dqdci; // dwdot[CH2CO]/d[CH3] + // d()/d[CH2CO] + dqdci = +k_f * sc[2]; + J[2606] -= dqdci; // dwdot[H]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2632] += dqdci; // dwdot[CH3]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 253: CH2CO + O2 => CH2O + CO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[42]; + k_f = 100000000 * exp(-(18619.0166347746) * invT); + dlnkfdT = (18619.0166347746) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[33] += q; // CH2O + wdot[42] -= q; // CH2CO + // d()/d[O2] + dqdci = +k_f * sc[42]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[414] -= dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[CH2CO] + dqdci = +k_f * sc[6]; + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2629] += dqdci; // dwdot[CO2]/d[CH2CO] + J[2637] += dqdci; // dwdot[CH2O]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 254: CH2CO + O2 => CO + HCO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[42]; + k_f = 300000000 * exp(-(20128.6666321888) * invT); + dlnkfdT = (20128.6666321888) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[32] += q; // HCO + wdot[42] -= q; // CH2CO + // d()/d[O2] + dqdci = +k_f * sc[42]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[414] -= dqdci; // dwdot[CH2CO]/d[O2] + // d()/d[CH2CO] + dqdci = +k_f * sc[6]; + J[2608] += dqdci; // dwdot[OH]/d[CH2CO] + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2636] += dqdci; // dwdot[HCO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 255: CH2CO + O2 => HCCO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[42]; + k_f = 13.6 * exp(2 * logT - (27438.5932063345) * invT); + dlnkfdT = 2 * invT + (27438.5932063345) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[42]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[414] -= dqdci; // dwdot[CH2CO]/d[O2] + J[421] += dqdci; // dwdot[HCCO]/d[O2] + // d()/d[CH2CO] + dqdci = +k_f * sc[6]; + J[2610] -= dqdci; // dwdot[O2]/d[CH2CO] + J[2614] += dqdci; // dwdot[HO2]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 256: CH2CO + O <=> CH2 + CO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[42]; + k_f = 1800000 * exp(-(679.342498836372) * invT); + dlnkfdT = (679.342498836372) * invT2; + // reverse + phi_r = sc[25] * sc[31]; + Kc = exp(g_RT[3] - g_RT[25] - g_RT[31] + g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[42]) + (h_RT[25] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[25] += q; // CO2 + wdot[31] += q; // CH2 + wdot[42] -= q; // CH2CO + // d()/d[O] + dqdci = +k_f * sc[42]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[211] += dqdci; // dwdot[CO2]/d[O] + J[217] += dqdci; // dwdot[CH2]/d[O] + J[228] -= dqdci; // dwdot[CH2CO]/d[O] + // d()/d[CO2] + dqdci = -k_r * sc[31]; + J[1553] -= dqdci; // dwdot[O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1581] += dqdci; // dwdot[CH2]/d[CO2] + J[1592] -= dqdci; // dwdot[CH2CO]/d[CO2] + // d()/d[CH2] + dqdci = -k_r * sc[25]; + J[1925] -= dqdci; // dwdot[O]/d[CH2] + J[1947] += dqdci; // dwdot[CO2]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1964] -= dqdci; // dwdot[CH2CO]/d[CH2] + // d()/d[CH2CO] + dqdci = +k_f * sc[3]; + J[2607] -= dqdci; // dwdot[O]/d[CH2CO] + J[2629] += dqdci; // dwdot[CO2]/d[CH2CO] + J[2635] += dqdci; // dwdot[CH2]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 257: CH2CO + CH3 <=> C2H5 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[42]; + k_f = 0.04769 * exp(2.312 * logT - (4764.45539183909) * invT); + dlnkfdT = 2.312 * invT + (4764.45539183909) * invT2; + // reverse + phi_r = sc[26] * sc[38]; + Kc = exp(-g_RT[26] + g_RT[28] - g_RT[38] + g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[42]) + (h_RT[26] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[28] -= q; // CH3 + wdot[38] += q; // C2H5 + wdot[42] -= q; // CH2CO + // d()/d[CO] + dqdci = -k_r * sc[38]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1640] -= dqdci; // dwdot[CH3]/d[CO] + J[1650] += dqdci; // dwdot[C2H5]/d[CO] + J[1654] -= dqdci; // dwdot[CH2CO]/d[CO] + // d()/d[CH3] + dqdci = +k_f * sc[42]; + J[1762] += dqdci; // dwdot[CO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1778] -= dqdci; // dwdot[CH2CO]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[26]; + J[2382] += dqdci; // dwdot[CO]/d[C2H5] + J[2384] -= dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2398] -= dqdci; // dwdot[CH2CO]/d[C2H5] + // d()/d[CH2CO] + dqdci = +k_f * sc[28]; + J[2630] += dqdci; // dwdot[CO]/d[CH2CO] + J[2632] -= dqdci; // dwdot[CH3]/d[CH2CO] + J[2642] += dqdci; // dwdot[C2H5]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + + // reaction 258: HCCO + O2 => 2 CO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[49]; + k_f = 286500 * exp(-0.02 * logT - (513.280999120814) * invT); + dlnkfdT = -0.02 * invT + (513.280999120814) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[26] += 2 * q; // CO + wdot[49] -= q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[49]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += 2 * dqdci; // dwdot[CO]/d[O2] + J[421] -= dqdci; // dwdot[HCCO]/d[O2] + // d()/d[HCCO] + dqdci = +k_f * sc[6]; + J[3042] += dqdci; // dwdot[OH]/d[HCCO] + J[3044] -= dqdci; // dwdot[O2]/d[HCCO] + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 259: HCCO + O2 => CO + CO2 + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[49]; + k_f = 7170000 * exp(-0.142 * logT - (578.699165675428) * invT); + dlnkfdT = -0.142 * invT + (578.699165675428) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[6] -= q; // O2 + wdot[25] += q; // CO2 + wdot[26] += q; // CO + wdot[49] -= q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[49]; + J[374] += dqdci; // dwdot[H]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[397] += dqdci; // dwdot[CO2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[421] -= dqdci; // dwdot[HCCO]/d[O2] + // d()/d[HCCO] + dqdci = +k_f * sc[6]; + J[3040] += dqdci; // dwdot[H]/d[HCCO] + J[3044] -= dqdci; // dwdot[O2]/d[HCCO] + J[3063] += dqdci; // dwdot[CO2]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 260: HCCO + O2 => CO + HCO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[49]; + k_f = 0.000327 * exp(2.692 * logT - (1781.89021361451) * invT); + dlnkfdT = 2.692 * invT + (1781.89021361451) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[26] += q; // CO + wdot[32] += q; // HCO + wdot[49] -= q; // HCCO + // d()/d[O2] + dqdci = +k_f * sc[49]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[398] += dqdci; // dwdot[CO]/d[O2] + J[404] += dqdci; // dwdot[HCO]/d[O2] + J[421] -= dqdci; // dwdot[HCCO]/d[O2] + // d()/d[HCCO] + dqdci = +k_f * sc[6]; + J[3041] += dqdci; // dwdot[O]/d[HCCO] + J[3044] -= dqdci; // dwdot[O2]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3070] += dqdci; // dwdot[HCO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 261: HCCO + OH <=> CH2CO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[49]; + k_f = 1.265 * exp(1.99 * logT - (5676.28399027724) * invT); + dlnkfdT = 1.99 * invT + (5676.28399027724) * invT2; + // reverse + phi_r = sc[3] * sc[42]; + Kc = exp(-g_RT[3] + g_RT[4] - g_RT[42] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[49]) + (h_RT[3] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[4] -= q; // OH + wdot[42] += q; // CH2CO + wdot[49] -= q; // HCCO + // d()/d[O] + dqdci = -k_r * sc[42]; + J[189] += dqdci; // dwdot[O]/d[O] + J[190] -= dqdci; // dwdot[OH]/d[O] + J[228] += dqdci; // dwdot[CH2CO]/d[O] + J[235] -= dqdci; // dwdot[HCCO]/d[O] + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[251] += dqdci; // dwdot[O]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CH2CO] + dqdci = -k_r * sc[3]; + J[2607] += dqdci; // dwdot[O]/d[CH2CO] + J[2608] -= dqdci; // dwdot[OH]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] -= dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3041] += dqdci; // dwdot[O]/d[HCCO] + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3080] += dqdci; // dwdot[CH2CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 262: HCCO + OH <=> CH2O + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[49]; + k_f = 1.187e+15 * exp(-2.459 * logT - (1271.93044448801) * invT); + dlnkfdT = -2.459 * invT + (1271.93044448801) * invT2; + // reverse + phi_r = sc[26] * sc[33]; + Kc = exp(g_RT[4] - g_RT[26] - g_RT[33] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[49]) + (h_RT[26] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[26] += q; // CO + wdot[33] += q; // CH2O + wdot[49] -= q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CO] + dqdci = -k_r * sc[33]; + J[1616] -= dqdci; // dwdot[OH]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1645] += dqdci; // dwdot[CH2O]/d[CO] + J[1661] -= dqdci; // dwdot[HCCO]/d[CO] + // d()/d[CH2O] + dqdci = -k_r * sc[26]; + J[2050] -= dqdci; // dwdot[OH]/d[CH2O] + J[2072] += dqdci; // dwdot[CO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2095] -= dqdci; // dwdot[HCCO]/d[CH2O] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3071] += dqdci; // dwdot[CH2O]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 263: HCCO + OH => 2 CO + 2 H + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[49]; + k_f = 263.8 * exp(1.41 * logT - (427.230949268207) * invT); + dlnkfdT = 1.41 * invT + (427.230949268207) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[4] -= q; // OH + wdot[26] += 2 * q; // CO + wdot[49] -= q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[250] += 2 * dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[274] += 2 * dqdci; // dwdot[CO]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3040] += 2 * dqdci; // dwdot[H]/d[HCCO] + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 264: HCCO + OH <=> CH2 + CO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[49]; + k_f = 208200000000001 * exp(-2.415 * logT - (1057.25821485572) * invT); + dlnkfdT = -2.415 * invT + (1057.25821485572) * invT2; + // reverse + phi_r = sc[25] * sc[31]; + Kc = exp(g_RT[4] - g_RT[25] - g_RT[31] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[49]) + (h_RT[25] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[25] += q; // CO2 + wdot[31] += q; // CH2 + wdot[49] -= q; // HCCO + // d()/d[OH] + dqdci = +k_f * sc[49]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[273] += dqdci; // dwdot[CO2]/d[OH] + J[279] += dqdci; // dwdot[CH2]/d[OH] + J[297] -= dqdci; // dwdot[HCCO]/d[OH] + // d()/d[CO2] + dqdci = -k_r * sc[31]; + J[1554] -= dqdci; // dwdot[OH]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1581] += dqdci; // dwdot[CH2]/d[CO2] + J[1599] -= dqdci; // dwdot[HCCO]/d[CO2] + // d()/d[CH2] + dqdci = -k_r * sc[25]; + J[1926] -= dqdci; // dwdot[OH]/d[CH2] + J[1947] += dqdci; // dwdot[CO2]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1971] -= dqdci; // dwdot[HCCO]/d[CH2] + // d()/d[HCCO] + dqdci = +k_f * sc[4]; + J[3042] -= dqdci; // dwdot[OH]/d[HCCO] + J[3063] += dqdci; // dwdot[CO2]/d[HCCO] + J[3069] += dqdci; // dwdot[CH2]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 265: HCCO + O => 2 CO + H + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[49]; + k_f = 160000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[26] += 2 * q; // CO + wdot[49] -= q; // HCCO + // d()/d[O] + dqdci = +k_f * sc[49]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[212] += 2 * dqdci; // dwdot[CO]/d[O] + J[235] -= dqdci; // dwdot[HCCO]/d[O] + // d()/d[HCCO] + dqdci = +k_f * sc[3]; + J[3040] += dqdci; // dwdot[H]/d[HCCO] + J[3041] -= dqdci; // dwdot[O]/d[HCCO] + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 266: CH2 + HCCO <=> C2H3 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[31] * sc[49]; + k_f = 10000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[40]; + Kc = exp(-g_RT[26] + g_RT[31] - g_RT[40] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[31] + h_RT[49]) + (h_RT[26] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[31] -= q; // CH2 + wdot[40] += q; // C2H3 + wdot[49] -= q; // HCCO + // d()/d[CO] + dqdci = -k_r * sc[40]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1643] -= dqdci; // dwdot[CH2]/d[CO] + J[1652] += dqdci; // dwdot[C2H3]/d[CO] + J[1661] -= dqdci; // dwdot[HCCO]/d[CO] + // d()/d[CH2] + dqdci = +k_f * sc[49]; + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1962] += dqdci; // dwdot[C2H3]/d[CH2] + J[1971] -= dqdci; // dwdot[HCCO]/d[CH2] + // d()/d[C2H3] + dqdci = -k_r * sc[26]; + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2511] -= dqdci; // dwdot[CH2]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2529] -= dqdci; // dwdot[HCCO]/d[C2H3] + // d()/d[HCCO] + dqdci = +k_f * sc[31]; + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3069] -= dqdci; // dwdot[CH2]/d[HCCO] + J[3078] += dqdci; // dwdot[C2H3]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 267: H + HCCO <=> CH2 + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[49]; + k_f = 0.0105 * exp(2.77 * logT - (736.205982072305) * invT); + dlnkfdT = 2.77 * invT + (736.205982072305) * invT2; + // reverse + phi_r = sc[26] * sc[31]; + Kc = exp(g_RT[2] - g_RT[26] - g_RT[31] + g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[49]) + (h_RT[26] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[26] += q; // CO + wdot[31] += q; // CH2 + wdot[49] -= q; // HCCO + // d()/d[H] + dqdci = +k_f * sc[49]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[150] += dqdci; // dwdot[CO]/d[H] + J[155] += dqdci; // dwdot[CH2]/d[H] + J[173] -= dqdci; // dwdot[HCCO]/d[H] + // d()/d[CO] + dqdci = -k_r * sc[31]; + J[1614] -= dqdci; // dwdot[H]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1643] += dqdci; // dwdot[CH2]/d[CO] + J[1661] -= dqdci; // dwdot[HCCO]/d[CO] + // d()/d[CH2] + dqdci = -k_r * sc[26]; + J[1924] -= dqdci; // dwdot[H]/d[CH2] + J[1948] += dqdci; // dwdot[CO]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + J[1971] -= dqdci; // dwdot[HCCO]/d[CH2] + // d()/d[HCCO] + dqdci = +k_f * sc[2]; + J[3040] -= dqdci; // dwdot[H]/d[HCCO] + J[3064] += dqdci; // dwdot[CO]/d[HCCO] + J[3069] += dqdci; // dwdot[CH2]/d[HCCO] + J[3087] -= dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + J[3831] -= dqdT; // dwdot[HCCO]/dT + + // reaction 268: 2 HCCO => C2H2 + 2 CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[49] * sc[49]); + k_f = 10000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[26] += 2 * q; // CO + wdot[43] += q; // C2H2 + wdot[49] -= 2 * q; // HCCO + // d()/d[HCCO] + dqdci = +k_f * 2.000000 * sc[49]; + J[3064] += 2 * dqdci; // dwdot[CO]/d[HCCO] + J[3081] += dqdci; // dwdot[C2H2]/d[HCCO] + J[3087] += -2 * dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3808] += 2 * dqdT; // dwdot[CO]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + J[3831] += -2 * dqdT; // dwdot[HCCO]/dT + + // reaction 269: CH3CHO + H <=> C2H5O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[48]; + k_f = 46.1 * exp(1.71 * logT - (3567.80616055546) * invT); + dlnkfdT = 1.71 * invT + (3567.80616055546) * invT2; + // reverse + phi_r = sc[47]; + Kc = refCinv * exp(g_RT[2] - g_RT[47] + g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[48]) + (h_RT[47]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[47] += q; // C2H5O + wdot[48] -= q; // CH3CHO + // d()/d[H] + dqdci = +k_f * sc[48]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[171] += dqdci; // dwdot[C2H5O]/d[H] + J[172] -= dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[C2H5O] + dqdci = -k_r; + J[2916] -= dqdci; // dwdot[H]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] -= dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = +k_f * sc[2]; + J[2978] -= dqdci; // dwdot[H]/d[CH3CHO] + J[3023] += dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] -= dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + J[3830] -= dqdT; // dwdot[CH3CHO]/dT + + // reaction 271: C2H5O + O2 <=> CH3CHO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[47]; + k_f = 42800 * exp(-(552.028682387778) * invT); + dlnkfdT = (552.028682387778) * invT2; + // reverse + phi_r = sc[10] * sc[48]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[47] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[47]) + (h_RT[10] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[47] -= q; // C2H5O + wdot[48] += q; // CH3CHO + // d()/d[O2] + dqdci = +k_f * sc[47]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[419] -= dqdci; // dwdot[C2H5O]/d[O2] + J[420] += dqdci; // dwdot[CH3CHO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[48]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[667] -= dqdci; // dwdot[C2H5O]/d[HO2] + J[668] += dqdci; // dwdot[CH3CHO]/d[HO2] + // d()/d[C2H5O] + dqdci = +k_f * sc[6]; + J[2920] -= dqdci; // dwdot[O2]/d[C2H5O] + J[2924] += dqdci; // dwdot[HO2]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] += dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = -k_r * sc[10]; + J[2982] -= dqdci; // dwdot[O2]/d[CH3CHO] + J[2986] += dqdci; // dwdot[HO2]/d[CH3CHO] + J[3023] -= dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 272: CH3O + HCO <=> CH3OH + CO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[32] * sc[35]; + k_f = 90000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[26] * sc[37]; + Kc = exp(-g_RT[26] + g_RT[32] + g_RT[35] - g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[35]) + (h_RT[26] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= q; // HCO + wdot[35] -= q; // CH3O + wdot[37] += q; // CH3OH + // d()/d[CO] + dqdci = -k_r * sc[37]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + J[1647] -= dqdci; // dwdot[CH3O]/d[CO] + J[1649] += dqdci; // dwdot[CH3OH]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[35]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2019] -= dqdci; // dwdot[CH3O]/d[HCO] + J[2021] += dqdci; // dwdot[CH3OH]/d[HCO] + // d()/d[CH3O] + dqdci = +k_f * sc[32]; + J[2196] += dqdci; // dwdot[CO]/d[CH3O] + J[2202] -= dqdci; // dwdot[HCO]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] += dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = -k_r * sc[26]; + J[2320] += dqdci; // dwdot[CO]/d[CH3OH] + J[2326] -= dqdci; // dwdot[HCO]/d[CH3OH] + J[2329] -= dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + + // reaction 275: H + IC3H7 <=> C3H8 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[55]; + k_f = 16600000 * exp(0.22 * logT); + dlnkfdT = 0.22 * invT; + // reverse + phi_r = sc[50]; + Kc = refCinv * exp(g_RT[2] - g_RT[50] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[55]) + (h_RT[50]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[50] += q; // C3H8 + wdot[55] -= q; // IC3H7 + // d()/d[H] + dqdci = +k_f * sc[55]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] += dqdci; // dwdot[C3H8]/d[H] + J[179] -= dqdci; // dwdot[IC3H7]/d[H] + // d()/d[C3H8] + dqdci = -k_r; + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] -= dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = +k_f * sc[2]; + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3460] += dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 276: C3H8 + IC3H7 <=> C3H8 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[50] * sc[55]; + k_f = 8.44e-09 * exp(4.2 * logT - (4390.06219248037) * invT); + dlnkfdT = 4.2 * invT + (4390.06219248037) * invT2; + // reverse + phi_r = sc[50] * sc[51]; + Kc = exp(g_RT[50] - g_RT[50] - g_RT[51] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[50] + h_RT[55]) + (h_RT[50] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[51] += q; // NC3H7 + wdot[55] -= q; // IC3H7 + // d()/d[C3H8] + dqdci = +k_f * sc[55] - k_r * sc[51]; + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + J[3155] -= dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[50]; + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3217] -= dqdci; // dwdot[IC3H7]/d[NC3H7] + // d()/d[IC3H7] + dqdci = +k_f * sc[50]; + J[3461] += dqdci; // dwdot[NC3H7]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 277: C3H8 + O2 <=> HO2 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[50]; + k_f = 39700000 * exp(-(25613.7282894602) * invT); + dlnkfdT = (25613.7282894602) * invT2; + // reverse + phi_r = sc[10] * sc[51]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[50]) + (h_RT[10] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[O2] + dqdci = +k_f * sc[50]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[422] -= dqdci; // dwdot[C3H8]/d[O2] + J[423] += dqdci; // dwdot[NC3H7]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[51]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[671] += dqdci; // dwdot[NC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[6]; + J[3106] -= dqdci; // dwdot[O2]/d[C3H8] + J[3110] += dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[10]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3172] += dqdci; // dwdot[HO2]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 278: C3H8 + H <=> H2 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[50]; + k_f = 7.7 * exp(2.25 * logT - (3737.89339359746) * invT); + dlnkfdT = 2.25 * invT + (3737.89339359746) * invT2; + // reverse + phi_r = sc[1] * sc[51]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[50]) + (h_RT[1] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[H2] + dqdci = -k_r * sc[51]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[112] -= dqdci; // dwdot[C3H8]/d[H2] + J[113] += dqdci; // dwdot[NC3H7]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[50]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] -= dqdci; // dwdot[C3H8]/d[H] + J[175] += dqdci; // dwdot[NC3H7]/d[H] + // d()/d[C3H8] + dqdci = +k_f * sc[2]; + J[3101] += dqdci; // dwdot[H2]/d[C3H8] + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[1]; + J[3163] += dqdci; // dwdot[H2]/d[NC3H7] + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 279: C3H8 + H <=> H2 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[50]; + k_f = 6.1 * exp(2.22 * logT - (2495.95466239141) * invT); + dlnkfdT = 2.22 * invT + (2495.95466239141) * invT2; + // reverse + phi_r = sc[1] * sc[55]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[50]) + (h_RT[1] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[H2] + dqdci = -k_r * sc[55]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[112] -= dqdci; // dwdot[C3H8]/d[H2] + J[117] += dqdci; // dwdot[IC3H7]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[50]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[174] -= dqdci; // dwdot[C3H8]/d[H] + J[179] += dqdci; // dwdot[IC3H7]/d[H] + // d()/d[C3H8] + dqdci = +k_f * sc[2]; + J[3101] += dqdci; // dwdot[H2]/d[C3H8] + J[3102] -= dqdci; // dwdot[H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[1]; + J[3411] += dqdci; // dwdot[H2]/d[IC3H7] + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 280: C3H8 + O <=> NC3H7 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[50]; + k_f = 3.71 * exp(2.4 * logT - (2770.20774525498) * invT); + dlnkfdT = 2.4 * invT + (2770.20774525498) * invT2; + // reverse + phi_r = sc[4] * sc[51]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[50]) + (h_RT[4] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[O] + dqdci = +k_f * sc[50]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[236] -= dqdci; // dwdot[C3H8]/d[O] + J[237] += dqdci; // dwdot[NC3H7]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[51]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[299] += dqdci; // dwdot[NC3H7]/d[OH] + // d()/d[C3H8] + dqdci = +k_f * sc[3]; + J[3103] -= dqdci; // dwdot[O]/d[C3H8] + J[3104] += dqdci; // dwdot[OH]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[4]; + J[3165] -= dqdci; // dwdot[O]/d[NC3H7] + J[3166] += dqdci; // dwdot[OH]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 281: C3H8 + OH <=> H2O + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[50]; + k_f = 6.86508 * exp(2 * logT - (340.833176699529) * invT); + dlnkfdT = 2 * invT + (340.833176699529) * invT2; + // reverse + phi_r = sc[5] * sc[51]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[50]) + (h_RT[5] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[OH] + dqdci = +k_f * sc[50]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[299] += dqdci; // dwdot[NC3H7]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[51]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[360] -= dqdci; // dwdot[C3H8]/d[H2O] + J[361] += dqdci; // dwdot[NC3H7]/d[H2O] + // d()/d[C3H8] + dqdci = +k_f * sc[4]; + J[3104] -= dqdci; // dwdot[OH]/d[C3H8] + J[3105] += dqdci; // dwdot[H2O]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[5]; + J[3166] -= dqdci; // dwdot[OH]/d[NC3H7] + J[3167] += dqdci; // dwdot[H2O]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 282: C3H8 + OH <=> H2O + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[50]; + k_f = 5.3 * exp(1.93 * logT - (-121.275216458937) * invT); + dlnkfdT = 1.93 * invT + (-121.275216458937) * invT2; + // reverse + phi_r = sc[5] * sc[55]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[50]) + (h_RT[5] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[OH] + dqdci = +k_f * sc[50]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[303] += dqdci; // dwdot[IC3H7]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[55]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[360] -= dqdci; // dwdot[C3H8]/d[H2O] + J[365] += dqdci; // dwdot[IC3H7]/d[H2O] + // d()/d[C3H8] + dqdci = +k_f * sc[4]; + J[3104] -= dqdci; // dwdot[OH]/d[C3H8] + J[3105] += dqdci; // dwdot[H2O]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[5]; + J[3414] -= dqdci; // dwdot[OH]/d[IC3H7] + J[3415] += dqdci; // dwdot[H2O]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 283: C3H8 + HO2 <=> H2O2 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[50]; + k_f = 2.704e-07 * exp(4.125 * logT - (7636.81612025243) * invT); + dlnkfdT = 4.125 * invT + (7636.81612025243) * invT2; + // reverse + phi_r = sc[9] * sc[51]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[50]) + (h_RT[9] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[H2O2] + dqdci = -k_r * sc[51]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[608] -= dqdci; // dwdot[C3H8]/d[H2O2] + J[609] += dqdci; // dwdot[NC3H7]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[50]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[671] += dqdci; // dwdot[NC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[10]; + J[3109] += dqdci; // dwdot[H2O2]/d[C3H8] + J[3110] -= dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[9]; + J[3171] += dqdci; // dwdot[H2O2]/d[NC3H7] + J[3172] -= dqdci; // dwdot[HO2]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 284: C3H8 + HO2 <=> H2O2 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[50]; + k_f = 6.324e-06 * exp(3.67 * logT - (6751.15478843612) * invT); + dlnkfdT = 3.67 * invT + (6751.15478843612) * invT2; + // reverse + phi_r = sc[9] * sc[55]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[50]) + (h_RT[9] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[H2O2] + dqdci = -k_r * sc[55]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[608] -= dqdci; // dwdot[C3H8]/d[H2O2] + J[613] += dqdci; // dwdot[IC3H7]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[50]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[675] += dqdci; // dwdot[IC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[10]; + J[3109] += dqdci; // dwdot[H2O2]/d[C3H8] + J[3110] -= dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[9]; + J[3419] += dqdci; // dwdot[H2O2]/d[IC3H7] + J[3420] -= dqdci; // dwdot[HO2]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 285: C3H8 + CH3 <=> CH4 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[50]; + k_f = 1.51e-06 * exp(3.46 * logT - (2757.62732860986) * invT); + dlnkfdT = 3.46 * invT + (2757.62732860986) * invT2; + // reverse + phi_r = sc[27] * sc[55]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[50]) + (h_RT[27] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[CH4] + dqdci = -k_r * sc[55]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1724] -= dqdci; // dwdot[C3H8]/d[CH4] + J[1729] += dqdci; // dwdot[IC3H7]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[50]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1786] -= dqdci; // dwdot[C3H8]/d[CH3] + J[1791] += dqdci; // dwdot[IC3H7]/d[CH3] + // d()/d[C3H8] + dqdci = +k_f * sc[28]; + J[3127] += dqdci; // dwdot[CH4]/d[C3H8] + J[3128] -= dqdci; // dwdot[CH3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[27]; + J[3437] += dqdci; // dwdot[CH4]/d[IC3H7] + J[3438] -= dqdci; // dwdot[CH3]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 286: C3H8 + CH3 <=> CH4 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[50]; + k_f = 3.45e-05 * exp(3.44 * logT - (5233.45332436908) * invT); + dlnkfdT = 3.44 * invT + (5233.45332436908) * invT2; + // reverse + phi_r = sc[27] * sc[51]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[50]) + (h_RT[27] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[CH4] + dqdci = -k_r * sc[51]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1724] -= dqdci; // dwdot[C3H8]/d[CH4] + J[1725] += dqdci; // dwdot[NC3H7]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[50]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1786] -= dqdci; // dwdot[C3H8]/d[CH3] + J[1787] += dqdci; // dwdot[NC3H7]/d[CH3] + // d()/d[C3H8] + dqdci = +k_f * sc[28]; + J[3127] += dqdci; // dwdot[CH4]/d[C3H8] + J[3128] -= dqdci; // dwdot[CH3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[27]; + J[3189] += dqdci; // dwdot[CH4]/d[NC3H7] + J[3190] -= dqdci; // dwdot[CH3]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 287: C2H3 + C3H8 <=> C2H4 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[40] * sc[50]; + k_f = 0.00084 * exp(3.05 * logT - (3019.29999482832) * invT); + dlnkfdT = 3.05 * invT + (3019.29999482832) * invT2; + // reverse + phi_r = sc[34] * sc[51]; + Kc = exp(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[40] + h_RT[50]) + (h_RT[34] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[C2H4] + dqdci = -k_r * sc[51]; + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + J[2158] -= dqdci; // dwdot[C3H8]/d[C2H4] + J[2159] += dqdci; // dwdot[NC3H7]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[50]; + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2530] -= dqdci; // dwdot[C3H8]/d[C2H3] + J[2531] += dqdci; // dwdot[NC3H7]/d[C2H3] + // d()/d[C3H8] + dqdci = +k_f * sc[40]; + J[3134] += dqdci; // dwdot[C2H4]/d[C3H8] + J[3140] -= dqdci; // dwdot[C2H3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[34]; + J[3196] += dqdci; // dwdot[C2H4]/d[NC3H7] + J[3202] -= dqdci; // dwdot[C2H3]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 288: C2H5 + C3H8 <=> C2H6 + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[38] * sc[50]; + k_f = 3.132e-07 * exp(3.76 * logT - (4823.73431507088) * invT); + dlnkfdT = 3.76 * invT + (4823.73431507088) * invT2; + // reverse + phi_r = sc[39] * sc[51]; + Kc = exp(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[38] + h_RT[50]) + (h_RT[39] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[C2H5] + dqdci = +k_f * sc[50]; + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2406] -= dqdci; // dwdot[C3H8]/d[C2H5] + J[2407] += dqdci; // dwdot[NC3H7]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[51]; + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2468] -= dqdci; // dwdot[C3H8]/d[C2H6] + J[2469] += dqdci; // dwdot[NC3H7]/d[C2H6] + // d()/d[C3H8] + dqdci = +k_f * sc[38]; + J[3138] -= dqdci; // dwdot[C2H5]/d[C3H8] + J[3139] += dqdci; // dwdot[C2H6]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[39]; + J[3200] -= dqdci; // dwdot[C2H5]/d[NC3H7] + J[3201] += dqdci; // dwdot[C2H6]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 289: C3H8 + CH3O2 <=> CH3O2H + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[50]; + k_f = 6.71e-06 * exp(3.72 * logT - (8504.36165209976) * invT); + dlnkfdT = 3.72 * invT + (8504.36165209976) * invT2; + // reverse + phi_r = sc[30] * sc[51]; + Kc = exp(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[50]) + (h_RT[30] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[CH3O2] + dqdci = +k_f * sc[50]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1848] -= dqdci; // dwdot[C3H8]/d[CH3O2] + J[1849] += dqdci; // dwdot[NC3H7]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[51]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1910] -= dqdci; // dwdot[C3H8]/d[CH3O2H] + J[1911] += dqdci; // dwdot[NC3H7]/d[CH3O2H] + // d()/d[C3H8] + dqdci = +k_f * sc[29]; + J[3129] -= dqdci; // dwdot[CH3O2]/d[C3H8] + J[3130] += dqdci; // dwdot[CH3O2H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[30]; + J[3191] -= dqdci; // dwdot[CH3O2]/d[NC3H7] + J[3192] += dqdci; // dwdot[CH3O2H]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 290: C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[45] * sc[50]; + k_f = 7.14e-06 * exp(3.65 * logT - (8605.00498526071) * invT); + dlnkfdT = 3.65 * invT + (8605.00498526071) * invT2; + // reverse + phi_r = sc[46] * sc[51]; + Kc = exp(g_RT[45] - g_RT[46] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[45] + h_RT[50]) + (h_RT[46] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[45] -= q; // C2H5O2 + wdot[46] += q; // C2H5O2H + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[C2H5O2] + dqdci = +k_f * sc[50]; + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2836] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2] + J[2840] -= dqdci; // dwdot[C3H8]/d[C2H5O2] + J[2841] += dqdci; // dwdot[NC3H7]/d[C2H5O2] + // d()/d[C2H5O2H] + dqdci = -k_r * sc[51]; + J[2897] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2H] + J[2898] += dqdci; // dwdot[C2H5O2H]/d[C2H5O2H] + J[2902] -= dqdci; // dwdot[C3H8]/d[C2H5O2H] + J[2903] += dqdci; // dwdot[NC3H7]/d[C2H5O2H] + // d()/d[C3H8] + dqdci = +k_f * sc[45]; + J[3145] -= dqdci; // dwdot[C2H5O2]/d[C3H8] + J[3146] += dqdci; // dwdot[C2H5O2H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[46]; + J[3207] -= dqdci; // dwdot[C2H5O2]/d[NC3H7] + J[3208] += dqdci; // dwdot[C2H5O2H]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3828] += dqdT; // dwdot[C2H5O2H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 291: C3H8 + O2 <=> HO2 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[50]; + k_f = 39700000 * exp(-(24003.4349588851) * invT); + dlnkfdT = (24003.4349588851) * invT2; + // reverse + phi_r = sc[10] * sc[55]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[50]) + (h_RT[10] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[O2] + dqdci = +k_f * sc[50]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[422] -= dqdci; // dwdot[C3H8]/d[O2] + J[427] += dqdci; // dwdot[IC3H7]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[55]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[670] -= dqdci; // dwdot[C3H8]/d[HO2] + J[675] += dqdci; // dwdot[IC3H7]/d[HO2] + // d()/d[C3H8] + dqdci = +k_f * sc[6]; + J[3106] -= dqdci; // dwdot[O2]/d[C3H8] + J[3110] += dqdci; // dwdot[HO2]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[10]; + J[3416] -= dqdci; // dwdot[O2]/d[IC3H7] + J[3420] += dqdci; // dwdot[HO2]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 292: C3H8 + O <=> IC3H7 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[50]; + k_f = 0.549 * exp(2.5 * logT - (1580.10033062682) * invT); + dlnkfdT = 2.5 * invT + (1580.10033062682) * invT2; + // reverse + phi_r = sc[4] * sc[55]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[50]) + (h_RT[4] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[O] + dqdci = +k_f * sc[50]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[236] -= dqdci; // dwdot[C3H8]/d[O] + J[241] += dqdci; // dwdot[IC3H7]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[55]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[298] -= dqdci; // dwdot[C3H8]/d[OH] + J[303] += dqdci; // dwdot[IC3H7]/d[OH] + // d()/d[C3H8] + dqdci = +k_f * sc[3]; + J[3103] -= dqdci; // dwdot[O]/d[C3H8] + J[3104] += dqdci; // dwdot[OH]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[4]; + J[3413] -= dqdci; // dwdot[O]/d[IC3H7] + J[3414] += dqdci; // dwdot[OH]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 293: C2H3 + C3H8 <=> C2H4 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[40] * sc[50]; + k_f = 0.00102 * exp(2.92 * logT - (2113.50999637982) * invT); + dlnkfdT = 2.92 * invT + (2113.50999637982) * invT2; + // reverse + phi_r = sc[34] * sc[55]; + Kc = exp(-g_RT[34] + g_RT[40] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[40] + h_RT[50]) + (h_RT[34] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[C2H4] + dqdci = -k_r * sc[55]; + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + J[2158] -= dqdci; // dwdot[C3H8]/d[C2H4] + J[2163] += dqdci; // dwdot[IC3H7]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[50]; + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2530] -= dqdci; // dwdot[C3H8]/d[C2H3] + J[2535] += dqdci; // dwdot[IC3H7]/d[C2H3] + // d()/d[C3H8] + dqdci = +k_f * sc[40]; + J[3134] += dqdci; // dwdot[C2H4]/d[C3H8] + J[3140] -= dqdci; // dwdot[C2H3]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[34]; + J[3444] += dqdci; // dwdot[C2H4]/d[IC3H7] + J[3450] -= dqdci; // dwdot[C2H3]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 294: C2H5 + C3H8 <=> C2H6 + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[38] * sc[50]; + k_f = 1.566e-07 * exp(3.71 * logT - (3298.78653101626) * invT); + dlnkfdT = 3.71 * invT + (3298.78653101626) * invT2; + // reverse + phi_r = sc[39] * sc[55]; + Kc = exp(g_RT[38] - g_RT[39] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[38] + h_RT[50]) + (h_RT[39] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[38] -= q; // C2H5 + wdot[39] += q; // C2H6 + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[C2H5] + dqdci = +k_f * sc[50]; + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] += dqdci; // dwdot[C2H6]/d[C2H5] + J[2406] -= dqdci; // dwdot[C3H8]/d[C2H5] + J[2411] += dqdci; // dwdot[IC3H7]/d[C2H5] + // d()/d[C2H6] + dqdci = -k_r * sc[55]; + J[2456] -= dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] += dqdci; // dwdot[C2H6]/d[C2H6] + J[2468] -= dqdci; // dwdot[C3H8]/d[C2H6] + J[2473] += dqdci; // dwdot[IC3H7]/d[C2H6] + // d()/d[C3H8] + dqdci = +k_f * sc[38]; + J[3138] -= dqdci; // dwdot[C2H5]/d[C3H8] + J[3139] += dqdci; // dwdot[C2H6]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[39]; + J[3448] -= dqdci; // dwdot[C2H5]/d[IC3H7] + J[3449] += dqdci; // dwdot[C2H6]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3821] += dqdT; // dwdot[C2H6]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 295: C3H8 + CH3O2 <=> CH3O2H + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[29] * sc[50]; + k_f = 4.02e-05 * exp(3.41 * logT - (7095.35498784655) * invT); + dlnkfdT = 3.41 * invT + (7095.35498784655) * invT2; + // reverse + phi_r = sc[30] * sc[55]; + Kc = exp(g_RT[29] - g_RT[30] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[29] + h_RT[50]) + (h_RT[30] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[29] -= q; // CH3O2 + wdot[30] += q; // CH3O2H + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[CH3O2] + dqdci = +k_f * sc[50]; + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1828] += dqdci; // dwdot[CH3O2H]/d[CH3O2] + J[1848] -= dqdci; // dwdot[C3H8]/d[CH3O2] + J[1853] += dqdci; // dwdot[IC3H7]/d[CH3O2] + // d()/d[CH3O2H] + dqdci = -k_r * sc[55]; + J[1889] -= dqdci; // dwdot[CH3O2]/d[CH3O2H] + J[1890] += dqdci; // dwdot[CH3O2H]/d[CH3O2H] + J[1910] -= dqdci; // dwdot[C3H8]/d[CH3O2H] + J[1915] += dqdci; // dwdot[IC3H7]/d[CH3O2H] + // d()/d[C3H8] + dqdci = +k_f * sc[29]; + J[3129] -= dqdci; // dwdot[CH3O2]/d[C3H8] + J[3130] += dqdci; // dwdot[CH3O2H]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[30]; + J[3439] -= dqdci; // dwdot[CH3O2]/d[IC3H7] + J[3440] += dqdci; // dwdot[CH3O2H]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3812] += dqdT; // dwdot[CH3O2H]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 296: H + IC3H7 <=> C2H5 + CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[55]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[28] * sc[38]; + Kc = exp(g_RT[2] - g_RT[28] - g_RT[38] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[55]) + (h_RT[28] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[38] += q; // C2H5 + wdot[55] -= q; // IC3H7 + // d()/d[H] + dqdci = +k_f * sc[55]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[162] += dqdci; // dwdot[C2H5]/d[H] + J[179] -= dqdci; // dwdot[IC3H7]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[38]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1774] += dqdci; // dwdot[C2H5]/d[CH3] + J[1791] -= dqdci; // dwdot[IC3H7]/d[CH3] + // d()/d[C2H5] + dqdci = -k_r * sc[28]; + J[2358] -= dqdci; // dwdot[H]/d[C2H5] + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2411] -= dqdci; // dwdot[IC3H7]/d[C2H5] + // d()/d[IC3H7] + dqdci = +k_f * sc[2]; + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3438] += dqdci; // dwdot[CH3]/d[IC3H7] + J[3448] += dqdci; // dwdot[C2H5]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 297: IC3H7 + OH <=> C3H6 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[55]; + k_f = 24100000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[56]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[55]) + (h_RT[5] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[OH] + dqdci = +k_f * sc[55]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[303] -= dqdci; // dwdot[IC3H7]/d[OH] + J[304] += dqdci; // dwdot[C3H6]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[56]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[365] -= dqdci; // dwdot[IC3H7]/d[H2O] + J[366] += dqdci; // dwdot[C3H6]/d[H2O] + // d()/d[IC3H7] + dqdci = +k_f * sc[4]; + J[3414] -= dqdci; // dwdot[OH]/d[IC3H7] + J[3415] += dqdci; // dwdot[H2O]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[5]; + J[3476] -= dqdci; // dwdot[OH]/d[C3H6] + J[3477] += dqdci; // dwdot[H2O]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 298: IC3H7 + O <=> CH3 + CH3CHO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[55]; + k_f = 45600000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[28] * sc[48]; + Kc = exp(g_RT[3] - g_RT[28] - g_RT[48] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[55]) + (h_RT[28] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[28] += q; // CH3 + wdot[48] += q; // CH3CHO + wdot[55] -= q; // IC3H7 + // d()/d[O] + dqdci = +k_f * sc[55]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + J[234] += dqdci; // dwdot[CH3CHO]/d[O] + J[241] -= dqdci; // dwdot[IC3H7]/d[O] + // d()/d[CH3] + dqdci = -k_r * sc[48]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1784] += dqdci; // dwdot[CH3CHO]/d[CH3] + J[1791] -= dqdci; // dwdot[IC3H7]/d[CH3] + // d()/d[CH3CHO] + dqdci = -k_r * sc[28]; + J[2979] -= dqdci; // dwdot[O]/d[CH3CHO] + J[3004] += dqdci; // dwdot[CH3]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + J[3031] -= dqdci; // dwdot[IC3H7]/d[CH3CHO] + // d()/d[IC3H7] + dqdci = +k_f * sc[3]; + J[3413] -= dqdci; // dwdot[O]/d[IC3H7] + J[3438] += dqdci; // dwdot[CH3]/d[IC3H7] + J[3458] += dqdci; // dwdot[CH3CHO]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + // reaction 299: IC3H7 + O <=> C3H6 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[55]; + k_f = 27400000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[56]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[55]) + (h_RT[4] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[55]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[241] -= dqdci; // dwdot[IC3H7]/d[O] + J[242] += dqdci; // dwdot[C3H6]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[56]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[303] -= dqdci; // dwdot[IC3H7]/d[OH] + J[304] += dqdci; // dwdot[C3H6]/d[OH] + // d()/d[IC3H7] + dqdci = +k_f * sc[3]; + J[3413] -= dqdci; // dwdot[O]/d[IC3H7] + J[3414] += dqdci; // dwdot[OH]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[4]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3476] += dqdci; // dwdot[OH]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 300: NC3H7 + O2 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[51]; + k_f = 11800000000000 * exp(-2.35 * logT - (3673.24514854153) * invT); + dlnkfdT = -2.35 * invT + (3673.24514854153) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[51]) + (h_RT[10] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[O2] + dqdci = +k_f * sc[51]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[423] -= dqdci; // dwdot[NC3H7]/d[O2] + J[428] += dqdci; // dwdot[C3H6]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[671] -= dqdci; // dwdot[NC3H7]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + // d()/d[NC3H7] + dqdci = +k_f * sc[6]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3172] += dqdci; // dwdot[HO2]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3478] -= dqdci; // dwdot[O2]/d[C3H6] + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 301: IC3H7 + O2 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[55]; + k_f = 4049999999999.99 * exp(-2.07 * logT - (2501.72655754819) * invT); + dlnkfdT = -2.07 * invT + (2501.72655754819) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[55]) + (h_RT[10] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[O2] + dqdci = +k_f * sc[55]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[427] -= dqdci; // dwdot[IC3H7]/d[O2] + J[428] += dqdci; // dwdot[C3H6]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[675] -= dqdci; // dwdot[IC3H7]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + // d()/d[IC3H7] + dqdci = +k_f * sc[6]; + J[3416] -= dqdci; // dwdot[O2]/d[IC3H7] + J[3420] += dqdci; // dwdot[HO2]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3478] -= dqdci; // dwdot[O2]/d[C3H6] + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 302: NC3H7 + O2 <=> C3H6OOH1-3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[51]; + k_f = 207000000 * exp(-0.4 * logT - (7627.80854193452) * invT); + dlnkfdT = -0.4 * invT + (7627.80854193452) * invT2; + // reverse + phi_r = sc[57]; + Kc = refCinv * exp(g_RT[6] + g_RT[51] - g_RT[57]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[51]) + (h_RT[57]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[51] -= q; // NC3H7 + wdot[57] += q; // C3H6OOH1-3 + // d()/d[O2] + dqdci = +k_f * sc[51]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[423] -= dqdci; // dwdot[NC3H7]/d[O2] + J[429] += dqdci; // dwdot[C3H6OOH1-3]/d[O2] + // d()/d[NC3H7] + dqdci = +k_f * sc[6]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3219] += dqdci; // dwdot[C3H6OOH1-3]/d[NC3H7] + // d()/d[C3H6OOH1-3] + dqdci = -k_r; + J[3540] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3] + J[3585] -= dqdci; // dwdot[NC3H7]/d[C3H6OOH1-3] + J[3591] += dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3839] += dqdT; // dwdot[C3H6OOH1-3]/dT + + // reaction 303: NC3H7 + O2 <=> NC3H7O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[51]; + k_f = 20900100 * exp(-0.499 * logT - (-472.230093174462) * invT); + dlnkfdT = -0.499 * invT + (-472.230093174462) * invT2; + // reverse + phi_r = sc[54]; + Kc = refCinv * exp(g_RT[6] + g_RT[51] - g_RT[54]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[51]) + (h_RT[54]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[51] -= q; // NC3H7 + wdot[54] += q; // NC3H7O2 + // d()/d[O2] + dqdci = +k_f * sc[51]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[423] -= dqdci; // dwdot[NC3H7]/d[O2] + J[426] += dqdci; // dwdot[NC3H7O2]/d[O2] + // d()/d[NC3H7] + dqdci = +k_f * sc[6]; + J[3168] -= dqdci; // dwdot[O2]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3216] += dqdci; // dwdot[NC3H7O2]/d[NC3H7] + // d()/d[NC3H7O2] + dqdci = -k_r; + J[3354] -= dqdci; // dwdot[O2]/d[NC3H7O2] + J[3399] -= dqdci; // dwdot[NC3H7]/d[NC3H7O2] + J[3402] += dqdci; // dwdot[NC3H7O2]/d[NC3H7O2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3836] += dqdT; // dwdot[NC3H7O2]/dT + + // reaction 304: NC3H7O2 <=> C3H6OOH1-3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[54]; + k_f = 1500 * exp(2.32 * logT - (9963.68998293345) * invT); + dlnkfdT = 2.32 * invT + (9963.68998293345) * invT2; + // reverse + phi_r = sc[57]; + Kc = exp(g_RT[54] - g_RT[57]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[54]) + (h_RT[57])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[54] -= q; // NC3H7O2 + wdot[57] += q; // C3H6OOH1-3 + // d()/d[NC3H7O2] + dqdci = +k_f; + J[3402] -= dqdci; // dwdot[NC3H7O2]/d[NC3H7O2] + J[3405] += dqdci; // dwdot[C3H6OOH1-3]/d[NC3H7O2] + // d()/d[C3H6OOH1-3] + dqdci = -k_r; + J[3588] -= dqdci; // dwdot[NC3H7O2]/d[C3H6OOH1-3] + J[3591] += dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + // d()/dT + J[3836] -= dqdT; // dwdot[NC3H7O2]/dT + J[3839] += dqdT; // dwdot[C3H6OOH1-3]/dT + + // reaction 305: C3H6OOH1-3 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[57]; + k_f = 1.96999999999999e+26 * exp(-5.97 * logT - (9431.6893238447) * invT); + dlnkfdT = -5.97 * invT + (9431.6893238447) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = refC * exp(-g_RT[10] - g_RT[56] + g_RT[57]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[57]) + (h_RT[10] + h_RT[56]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] += q; // HO2 + wdot[56] += q; // C3H6 + wdot[57] -= q; // C3H6OOH1-3 + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + J[677] -= dqdci; // dwdot[C3H6OOH1-3]/d[HO2] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + J[3529] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6] + // d()/d[C3H6OOH1-3] + dqdci = +k_f; + J[3544] += dqdci; // dwdot[HO2]/d[C3H6OOH1-3] + J[3590] += dqdci; // dwdot[C3H6]/d[C3H6OOH1-3] + J[3591] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + // d()/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + J[3839] -= dqdT; // dwdot[C3H6OOH1-3]/dT + + // reaction 306: C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[57]; + k_f = 7.46999999999997e+30 * exp(-7.85 * logT - (3383.80498670397) * invT); + dlnkfdT = -7.85 * invT + (3383.80498670397) * invT2; + // reverse + phi_r = sc[58]; + Kc = refCinv * exp(g_RT[6] + g_RT[57] - g_RT[58]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[57]) + (h_RT[58]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[57] -= q; // C3H6OOH1-3 + wdot[58] += q; // C3H6OOH1-3O2 + // d()/d[O2] + dqdci = +k_f * sc[57]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[429] -= dqdci; // dwdot[C3H6OOH1-3]/d[O2] + J[430] += dqdci; // dwdot[C3H6OOH1-3O2]/d[O2] + // d()/d[C3H6OOH1-3] + dqdci = +k_f * sc[6]; + J[3540] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3] + J[3591] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + J[3592] += dqdci; // dwdot[C3H6OOH1-3O2]/d[C3H6OOH1-3] + // d()/d[C3H6OOH1-3O2] + dqdci = -k_r; + J[3602] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3O2] + J[3653] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3O2] + J[3654] += dqdci; // dwdot[C3H6OOH1-3O2]/d[C3H6OOH1-3O2] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3839] -= dqdT; // dwdot[C3H6OOH1-3]/dT + J[3840] += dqdT; // dwdot[C3H6OOH1-3O2]/dT + + // reaction 307: C3H6OOH1-3 + O2 => OCHCH2CH2O + 2 OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[6] * sc[57]; + k_f = 3.70000000000001e+21 * exp(-5.03 * logT - (4355.05340904034) * invT); + dlnkfdT = -5.03 * invT + (4355.05340904034) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[4] += 2 * q; // OH + wdot[6] -= q; // O2 + wdot[57] -= q; // C3H6OOH1-3 + wdot[59] += q; // OCHCH2CH2O + // d()/d[O2] + dqdci = +k_f * sc[57]; + J[376] += 2 * dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[429] -= dqdci; // dwdot[C3H6OOH1-3]/d[O2] + J[431] += dqdci; // dwdot[OCHCH2CH2O]/d[O2] + // d()/d[C3H6OOH1-3] + dqdci = +k_f * sc[6]; + J[3538] += 2 * dqdci; // dwdot[OH]/d[C3H6OOH1-3] + J[3540] -= dqdci; // dwdot[O2]/d[C3H6OOH1-3] + J[3591] -= dqdci; // dwdot[C3H6OOH1-3]/d[C3H6OOH1-3] + J[3593] += dqdci; // dwdot[OCHCH2CH2O]/d[C3H6OOH1-3] + // d()/dT + J[3786] += 2 * dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3839] -= dqdT; // dwdot[C3H6OOH1-3]/dT + J[3841] += dqdT; // dwdot[OCHCH2CH2O]/dT + + // reaction 308: C3H6OOH1-3O2 <=> C3KET13 + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[58]; + k_f = 1.5e+19 * exp(-2.88 * logT - (10466.9066487382) * invT); + dlnkfdT = -2.88 * invT + (10466.9066487382) * invT2; + // reverse + phi_r = sc[4] * sc[60]; + Kc = refC * exp(-g_RT[4] + g_RT[58] - g_RT[60]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[58]) + (h_RT[4] + h_RT[60]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[58] -= q; // C3H6OOH1-3O2 + wdot[60] += q; // C3KET13 + // d()/d[OH] + dqdci = -k_r * sc[60]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[306] -= dqdci; // dwdot[C3H6OOH1-3O2]/d[OH] + J[308] += dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[C3H6OOH1-3O2] + dqdci = +k_f; + J[3600] += dqdci; // dwdot[OH]/d[C3H6OOH1-3O2] + J[3654] -= dqdci; // dwdot[C3H6OOH1-3O2]/d[C3H6OOH1-3O2] + J[3656] += dqdci; // dwdot[C3KET13]/d[C3H6OOH1-3O2] + // d()/d[C3KET13] + dqdci = -k_r * sc[4]; + J[3724] += dqdci; // dwdot[OH]/d[C3KET13] + J[3778] -= dqdci; // dwdot[C3H6OOH1-3O2]/d[C3KET13] + J[3780] += dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3840] -= dqdT; // dwdot[C3H6OOH1-3O2]/dT + J[3842] += dqdT; // dwdot[C3KET13]/dT + + // reaction 309: NC3H7O2 <=> C3H6 + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[54]; + k_f = 187200000 * exp(1.25 * logT - (14895.2133078197) * invT); + dlnkfdT = 1.25 * invT + (14895.2133078197) * invT2; + // reverse + phi_r = sc[10] * sc[56]; + Kc = refC * exp(-g_RT[10] + g_RT[54] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[54]) + (h_RT[10] + h_RT[56]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[10] += q; // HO2 + wdot[54] -= q; // NC3H7O2 + wdot[56] += q; // C3H6 + // d()/d[HO2] + dqdci = -k_r * sc[56]; + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[674] -= dqdci; // dwdot[NC3H7O2]/d[HO2] + J[676] += dqdci; // dwdot[C3H6]/d[HO2] + // d()/d[NC3H7O2] + dqdci = +k_f; + J[3358] += dqdci; // dwdot[HO2]/d[NC3H7O2] + J[3402] -= dqdci; // dwdot[NC3H7O2]/d[NC3H7O2] + J[3404] += dqdci; // dwdot[C3H6]/d[NC3H7O2] + // d()/d[C3H6] + dqdci = -k_r * sc[10]; + J[3482] += dqdci; // dwdot[HO2]/d[C3H6] + J[3526] -= dqdci; // dwdot[NC3H7O2]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3836] -= dqdT; // dwdot[NC3H7O2]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 310: C3KET13 <=> OCHCH2CH2O + OH + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[60]; + k_f = 1.07000000000001e+54 * exp(-12.1 * logT - (28111.0919585159) * invT); + dlnkfdT = -12.1 * invT + (28111.0919585159) * invT2; + // reverse + phi_r = sc[4] * sc[59]; + Kc = refC * exp(-g_RT[4] - g_RT[59] + g_RT[60]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[60]) + (h_RT[4] + h_RT[59]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[59] += q; // OCHCH2CH2O + wdot[60] -= q; // C3KET13 + // d()/d[OH] + dqdci = -k_r * sc[59]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[307] += dqdci; // dwdot[OCHCH2CH2O]/d[OH] + J[308] -= dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[OCHCH2CH2O] + dqdci = -k_r * sc[4]; + J[3662] += dqdci; // dwdot[OH]/d[OCHCH2CH2O] + J[3717] += dqdci; // dwdot[OCHCH2CH2O]/d[OCHCH2CH2O] + J[3718] -= dqdci; // dwdot[C3KET13]/d[OCHCH2CH2O] + // d()/d[C3KET13] + dqdci = +k_f; + J[3724] += dqdci; // dwdot[OH]/d[C3KET13] + J[3779] += dqdci; // dwdot[OCHCH2CH2O]/d[C3KET13] + J[3780] -= dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3841] += dqdT; // dwdot[OCHCH2CH2O]/dT + J[3842] -= dqdT; // dwdot[C3KET13]/dT + + // reaction 311: OCHCH2CH2O <=> CH2CHO + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[59]; + k_f = 49400000000 * exp(0.857 * logT - (2923.28625499278) * invT); + dlnkfdT = 0.857 * invT + (2923.28625499278) * invT2; + // reverse + phi_r = sc[33] * sc[41]; + Kc = refC * exp(-g_RT[33] - g_RT[41] + g_RT[59]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[59]) + (h_RT[33] + h_RT[41]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[33] += q; // CH2O + wdot[41] += q; // CH2CHO + wdot[59] -= q; // OCHCH2CH2O + // d()/d[CH2O] + dqdci = -k_r * sc[41]; + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2087] += dqdci; // dwdot[CH2CHO]/d[CH2O] + J[2105] -= dqdci; // dwdot[OCHCH2CH2O]/d[CH2O] + // d()/d[CH2CHO] + dqdci = -k_r * sc[33]; + J[2575] += dqdci; // dwdot[CH2O]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2601] -= dqdci; // dwdot[OCHCH2CH2O]/d[CH2CHO] + // d()/d[OCHCH2CH2O] + dqdci = +k_f; + J[3691] += dqdci; // dwdot[CH2O]/d[OCHCH2CH2O] + J[3699] += dqdci; // dwdot[CH2CHO]/d[OCHCH2CH2O] + J[3717] -= dqdci; // dwdot[OCHCH2CH2O]/d[OCHCH2CH2O] + // d()/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3841] -= dqdT; // dwdot[OCHCH2CH2O]/dT + + // reaction 312: C3KET13 + OH => CH2CO + CH2O + H2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[60]; + k_f = 0.639 * exp(2 * logT - (-1682.6709836178) * invT); + dlnkfdT = 2 * invT + (-1682.6709836178) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[33] += q; // CH2O + wdot[42] += q; // CH2CO + wdot[60] -= q; // C3KET13 + // d()/d[OH] + dqdci = +k_f * sc[60]; + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[281] += dqdci; // dwdot[CH2O]/d[OH] + J[290] += dqdci; // dwdot[CH2CO]/d[OH] + J[308] -= dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[C3KET13] + dqdci = +k_f * sc[4]; + J[3725] += dqdci; // dwdot[H2O]/d[C3KET13] + J[3753] += dqdci; // dwdot[CH2O]/d[C3KET13] + J[3762] += dqdci; // dwdot[CH2CO]/d[C3KET13] + J[3780] -= dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + J[3842] -= dqdT; // dwdot[C3KET13]/dT + + // reaction 313: C3KET13 + OH => CH3CHO + CO + H2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[60]; + k_f = 0.1598 * exp(2 * logT - (-1682.6709836178) * invT); + dlnkfdT = 2 * invT + (-1682.6709836178) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[5] += q; // H2O + wdot[26] += q; // CO + wdot[48] += q; // CH3CHO + wdot[60] -= q; // C3KET13 + // d()/d[OH] + dqdci = +k_f * sc[60]; + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[296] += dqdci; // dwdot[CH3CHO]/d[OH] + J[308] -= dqdci; // dwdot[C3KET13]/d[OH] + // d()/d[C3KET13] + dqdci = +k_f * sc[4]; + J[3725] += dqdci; // dwdot[H2O]/d[C3KET13] + J[3746] += dqdci; // dwdot[CO]/d[C3KET13] + J[3768] += dqdci; // dwdot[CH3CHO]/d[C3KET13] + J[3780] -= dqdci; // dwdot[C3KET13]/d[C3KET13] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + J[3842] -= dqdT; // dwdot[C3KET13]/dT + + // reaction 314: H + NC3H7 <=> C3H6 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[51]; + k_f = 1810000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[56]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[51]) + (h_RT[1] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[H2] + dqdci = -k_r * sc[56]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[113] -= dqdci; // dwdot[NC3H7]/d[H2] + J[118] += dqdci; // dwdot[C3H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[51]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[175] -= dqdci; // dwdot[NC3H7]/d[H] + J[180] += dqdci; // dwdot[C3H6]/d[H] + // d()/d[NC3H7] + dqdci = +k_f * sc[2]; + J[3163] += dqdci; // dwdot[H2]/d[NC3H7] + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[1]; + J[3473] += dqdci; // dwdot[H2]/d[C3H6] + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 315: NC3H7 + OH <=> C3H6 + H2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[51]; + k_f = 24000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[56]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[51]) + (h_RT[5] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[OH] + dqdci = +k_f * sc[51]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[299] -= dqdci; // dwdot[NC3H7]/d[OH] + J[304] += dqdci; // dwdot[C3H6]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[56]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[361] -= dqdci; // dwdot[NC3H7]/d[H2O] + J[366] += dqdci; // dwdot[C3H6]/d[H2O] + // d()/d[NC3H7] + dqdci = +k_f * sc[4]; + J[3166] -= dqdci; // dwdot[OH]/d[NC3H7] + J[3167] += dqdci; // dwdot[H2O]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[5]; + J[3476] -= dqdci; // dwdot[OH]/d[C3H6] + J[3477] += dqdci; // dwdot[H2O]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 316: CH3 + NC3H7 <=> C3H6 + CH4 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[28] * sc[51]; + k_f = 11000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[27] * sc[56]; + Kc = exp(-g_RT[27] + g_RT[28] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[28] + h_RT[51]) + (h_RT[27] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[CH4] + dqdci = -k_r * sc[56]; + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + J[1725] -= dqdci; // dwdot[NC3H7]/d[CH4] + J[1730] += dqdci; // dwdot[C3H6]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[51]; + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1787] -= dqdci; // dwdot[NC3H7]/d[CH3] + J[1792] += dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[NC3H7] + dqdci = +k_f * sc[28]; + J[3189] += dqdci; // dwdot[CH4]/d[NC3H7] + J[3190] -= dqdci; // dwdot[CH3]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[27]; + J[3499] += dqdci; // dwdot[CH4]/d[C3H6] + J[3500] -= dqdci; // dwdot[CH3]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 317: H + IC3H7 <=> C3H6 + H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[55]; + k_f = 3610000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[56]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[55]) + (h_RT[1] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[H2] + dqdci = -k_r * sc[56]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[117] -= dqdci; // dwdot[IC3H7]/d[H2] + J[118] += dqdci; // dwdot[C3H6]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[55]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[179] -= dqdci; // dwdot[IC3H7]/d[H] + J[180] += dqdci; // dwdot[C3H6]/d[H] + // d()/d[IC3H7] + dqdci = +k_f * sc[2]; + J[3411] += dqdci; // dwdot[H2]/d[IC3H7] + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[1]; + J[3473] += dqdci; // dwdot[H2]/d[C3H6] + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 318: C2H4 + IC3H7 <=> C2H5 + C3H6 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[34] * sc[55]; + k_f = 26500 * exp(-(3320.22356097954) * invT); + dlnkfdT = (3320.22356097954) * invT2; + // reverse + phi_r = sc[38] * sc[56]; + Kc = exp(g_RT[34] - g_RT[38] + g_RT[55] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[55]) + (h_RT[38] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + wdot[55] -= q; // IC3H7 + wdot[56] += q; // C3H6 + // d()/d[C2H4] + dqdci = +k_f * sc[55]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2163] -= dqdci; // dwdot[IC3H7]/d[C2H4] + J[2164] += dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[56]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2411] -= dqdci; // dwdot[IC3H7]/d[C2H5] + J[2412] += dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[IC3H7] + dqdci = +k_f * sc[34]; + J[3444] -= dqdci; // dwdot[C2H4]/d[IC3H7] + J[3448] += dqdci; // dwdot[C2H5]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] += dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[38]; + J[3506] -= dqdci; // dwdot[C2H4]/d[C3H6] + J[3510] += dqdci; // dwdot[C2H5]/d[C3H6] + J[3527] -= dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 319: CH2CHO + H <=> CH3CHO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[41]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[48]; + Kc = refCinv * exp(g_RT[2] + g_RT[41] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[41]) + (h_RT[48]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[41] -= q; // CH2CHO + wdot[48] += q; // CH3CHO + // d()/d[H] + dqdci = +k_f * sc[41]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[165] -= dqdci; // dwdot[CH2CHO]/d[H] + J[172] += dqdci; // dwdot[CH3CHO]/d[H] + // d()/d[CH2CHO] + dqdci = +k_f * sc[2]; + J[2544] -= dqdci; // dwdot[H]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2590] += dqdci; // dwdot[CH3CHO]/d[CH2CHO] + // d()/d[CH3CHO] + dqdci = -k_r; + J[2978] -= dqdci; // dwdot[H]/d[CH3CHO] + J[3017] -= dqdci; // dwdot[CH2CHO]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 320: C3H6 <=> C2H3 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[56]; + k_f = 6.69999999999996e+54 * exp(-11.8 * logT - (57286.1852352093) * invT); + dlnkfdT = -11.8 * invT + (57286.1852352093) * invT2; + // reverse + phi_r = sc[28] * sc[40]; + Kc = refC * exp(-g_RT[28] - g_RT[40] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[56]) + (h_RT[28] + h_RT[40]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] += q; // CH3 + wdot[40] += q; // C2H3 + wdot[56] -= q; // C3H6 + // d()/d[CH3] + dqdci = -k_r * sc[40]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1776] += dqdci; // dwdot[C2H3]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[C2H3] + dqdci = -k_r * sc[28]; + J[2508] += dqdci; // dwdot[CH3]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2536] -= dqdci; // dwdot[C3H6]/d[C2H3] + // d()/d[C3H6] + dqdci = +k_f; + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3512] += dqdci; // dwdot[C2H3]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 321: C3H6 + O <=> CH2CHO + CH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[56]; + k_f = 924 * exp(1.2 * logT - (-119.916531461265) * invT); + dlnkfdT = 1.2 * invT + (-119.916531461265) * invT2; + // reverse + phi_r = sc[28] * sc[41]; + Kc = exp(g_RT[3] - g_RT[28] - g_RT[41] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[56]) + (h_RT[28] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[28] += q; // CH3 + wdot[41] += q; // CH2CHO + wdot[56] -= q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[56]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[214] += dqdci; // dwdot[CH3]/d[O] + J[227] += dqdci; // dwdot[CH2CHO]/d[O] + J[242] -= dqdci; // dwdot[C3H6]/d[O] + // d()/d[CH3] + dqdci = -k_r * sc[41]; + J[1739] -= dqdci; // dwdot[O]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1777] += dqdci; // dwdot[CH2CHO]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[28]; + J[2545] -= dqdci; // dwdot[O]/d[CH2CHO] + J[2570] += dqdci; // dwdot[CH3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2598] -= dqdci; // dwdot[C3H6]/d[CH2CHO] + // d()/d[C3H6] + dqdci = +k_f * sc[3]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3513] += dqdci; // dwdot[CH2CHO]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 322: C3H6 + O <=> C2H5 + HCO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[56]; + k_f = 6230 * exp(0.79 * logT - (-73.9728498732938) * invT); + dlnkfdT = 0.79 * invT + (-73.9728498732938) * invT2; + // reverse + phi_r = sc[32] * sc[38]; + Kc = exp(g_RT[3] - g_RT[32] - g_RT[38] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[56]) + (h_RT[32] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[32] += q; // HCO + wdot[38] += q; // C2H5 + wdot[56] -= q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[56]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[218] += dqdci; // dwdot[HCO]/d[O] + J[224] += dqdci; // dwdot[C2H5]/d[O] + J[242] -= dqdci; // dwdot[C3H6]/d[O] + // d()/d[HCO] + dqdci = -k_r * sc[38]; + J[1987] -= dqdci; // dwdot[O]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2022] += dqdci; // dwdot[C2H5]/d[HCO] + J[2040] -= dqdci; // dwdot[C3H6]/d[HCO] + // d()/d[C2H5] + dqdci = -k_r * sc[32]; + J[2359] -= dqdci; // dwdot[O]/d[C2H5] + J[2388] += dqdci; // dwdot[HCO]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2412] -= dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[C3H6] + dqdci = +k_f * sc[3]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3504] += dqdci; // dwdot[HCO]/d[C3H6] + J[3510] += dqdci; // dwdot[C2H5]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 323: C3H6 + O <=> C2H4 + CH2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[56]; + k_f = 0.146 * exp(2.365 * logT - (-418.726587616107) * invT); + dlnkfdT = 2.365 * invT + (-418.726587616107) * invT2; + // reverse + phi_r = sc[33] * sc[34]; + Kc = exp(g_RT[3] - g_RT[33] - g_RT[34] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[56]) + (h_RT[33] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[33] += q; // CH2O + wdot[34] += q; // C2H4 + wdot[56] -= q; // C3H6 + // d()/d[O] + dqdci = +k_f * sc[56]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[219] += dqdci; // dwdot[CH2O]/d[O] + J[220] += dqdci; // dwdot[C2H4]/d[O] + J[242] -= dqdci; // dwdot[C3H6]/d[O] + // d()/d[CH2O] + dqdci = -k_r * sc[34]; + J[2049] -= dqdci; // dwdot[O]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] += dqdci; // dwdot[C2H4]/d[CH2O] + J[2102] -= dqdci; // dwdot[C3H6]/d[CH2O] + // d()/d[C2H4] + dqdci = -k_r * sc[33]; + J[2111] -= dqdci; // dwdot[O]/d[C2H4] + J[2141] += dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2164] -= dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C3H6] + dqdci = +k_f * sc[3]; + J[3475] -= dqdci; // dwdot[O]/d[C3H6] + J[3505] += dqdci; // dwdot[CH2O]/d[C3H6] + J[3506] += dqdci; // dwdot[C2H4]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 324: C3H6 + H <=> NC3H7 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[56]; + k_f = 1.25000000000001e+29 * exp(-7.36 * logT - (4522.91139225282) * invT); + dlnkfdT = -7.36 * invT + (4522.91139225282) * invT2; + // reverse + phi_r = sc[51]; + Kc = refCinv * exp(g_RT[2] - g_RT[51] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[56]) + (h_RT[51]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[51] += q; // NC3H7 + wdot[56] -= q; // C3H6 + // d()/d[H] + dqdci = +k_f * sc[56]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[175] += dqdci; // dwdot[NC3H7]/d[H] + J[180] -= dqdci; // dwdot[C3H6]/d[H] + // d()/d[NC3H7] + dqdci = -k_r; + J[3164] -= dqdci; // dwdot[H]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] -= dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = +k_f * sc[2]; + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3523] += dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 325: C3H6 + H <=> C2H4 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[56]; + k_f = 1e-16; + dlnkfdT = 0.0; + // reverse + phi_r = sc[28] * sc[34]; + Kc = exp(g_RT[2] - g_RT[28] - g_RT[34] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[56]) + (h_RT[28] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[28] += q; // CH3 + wdot[34] += q; // C2H4 + wdot[56] -= q; // C3H6 + // d()/d[H] + dqdci = +k_f * sc[56]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[152] += dqdci; // dwdot[CH3]/d[H] + J[158] += dqdci; // dwdot[C2H4]/d[H] + J[180] -= dqdci; // dwdot[C3H6]/d[H] + // d()/d[CH3] + dqdci = -k_r * sc[34]; + J[1738] -= dqdci; // dwdot[H]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[C2H4] + dqdci = -k_r * sc[28]; + J[2110] -= dqdci; // dwdot[H]/d[C2H4] + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2164] -= dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C3H6] + dqdci = +k_f * sc[2]; + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3506] += dqdci; // dwdot[C2H4]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 326: C3H6 + H <=> IC3H7 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[56]; + k_f = 1.34e+22 * exp(-4.72 * logT - (3338.33936094851) * invT); + dlnkfdT = -4.72 * invT + (3338.33936094851) * invT2; + // reverse + phi_r = sc[55]; + Kc = refCinv * exp(g_RT[2] - g_RT[55] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[56]) + (h_RT[55]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[55] += q; // IC3H7 + wdot[56] -= q; // C3H6 + // d()/d[H] + dqdci = +k_f * sc[56]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[179] += dqdci; // dwdot[IC3H7]/d[H] + J[180] -= dqdci; // dwdot[C3H6]/d[H] + // d()/d[IC3H7] + dqdci = -k_r; + J[3412] -= dqdci; // dwdot[H]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + J[3466] -= dqdci; // dwdot[C3H6]/d[IC3H7] + // d()/d[C3H6] + dqdci = +k_f * sc[2]; + J[3474] -= dqdci; // dwdot[H]/d[C3H6] + J[3527] += dqdci; // dwdot[IC3H7]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 327: NC3H7 <=> C2H4 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[51]; + k_f = 4.17999999999999e+31 * exp(-5.91 * logT - (18151.0251355762) * invT); + dlnkfdT = -5.91 * invT + (18151.0251355762) * invT2; + // reverse + phi_r = sc[28] * sc[34]; + Kc = refC * exp(-g_RT[28] - g_RT[34] + g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[51]) + (h_RT[28] + h_RT[34]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] += q; // CH3 + wdot[34] += q; // C2H4 + wdot[51] -= q; // NC3H7 + // d()/d[CH3] + dqdci = -k_r * sc[34]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1770] += dqdci; // dwdot[C2H4]/d[CH3] + J[1787] -= dqdci; // dwdot[NC3H7]/d[CH3] + // d()/d[C2H4] + dqdci = -k_r * sc[28]; + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2159] -= dqdci; // dwdot[NC3H7]/d[C2H4] + // d()/d[NC3H7] + dqdci = +k_f; + J[3190] += dqdci; // dwdot[CH3]/d[NC3H7] + J[3196] += dqdci; // dwdot[C2H4]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + + // reaction 328: C2H3 + CH2O <=> C2H4 + HCO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[33] * sc[40]; + k_f = 14200 * exp(0.209 * logT - (1979.75500660893) * invT); + dlnkfdT = 0.209 * invT + (1979.75500660893) * invT2; + // reverse + phi_r = sc[32] * sc[34]; + Kc = exp(-g_RT[32] + g_RT[33] - g_RT[34] + g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[33] + h_RT[40]) + (h_RT[32] + h_RT[34])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + wdot[34] += q; // C2H4 + wdot[40] -= q; // C2H3 + // d()/d[HCO] + dqdci = -k_r * sc[34]; + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + J[2018] += dqdci; // dwdot[C2H4]/d[HCO] + J[2024] -= dqdci; // dwdot[C2H3]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[40]; + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + J[2080] += dqdci; // dwdot[C2H4]/d[CH2O] + J[2086] -= dqdci; // dwdot[C2H3]/d[CH2O] + // d()/d[C2H4] + dqdci = -k_r * sc[32]; + J[2140] += dqdci; // dwdot[HCO]/d[C2H4] + J[2141] -= dqdci; // dwdot[CH2O]/d[C2H4] + J[2142] += dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = +k_f * sc[33]; + J[2512] += dqdci; // dwdot[HCO]/d[C2H3] + J[2513] -= dqdci; // dwdot[CH2O]/d[C2H3] + J[2514] += dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + J[3816] += dqdT; // dwdot[C2H4]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + + // reaction 329: C3H6 + OH <=> CH3 + CH3CHO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[56]; + k_f = 3.16e-10 * exp(4.05 * logT - (-575.679865680599) * invT); + dlnkfdT = 4.05 * invT + (-575.679865680599) * invT2; + // reverse + phi_r = sc[28] * sc[48]; + Kc = exp(g_RT[4] - g_RT[28] - g_RT[48] + g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[56]) + (h_RT[28] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[28] += q; // CH3 + wdot[48] += q; // CH3CHO + wdot[56] -= q; // C3H6 + // d()/d[OH] + dqdci = +k_f * sc[56]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[276] += dqdci; // dwdot[CH3]/d[OH] + J[296] += dqdci; // dwdot[CH3CHO]/d[OH] + J[304] -= dqdci; // dwdot[C3H6]/d[OH] + // d()/d[CH3] + dqdci = -k_r * sc[48]; + J[1740] -= dqdci; // dwdot[OH]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1784] += dqdci; // dwdot[CH3CHO]/d[CH3] + J[1792] -= dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[CH3CHO] + dqdci = -k_r * sc[28]; + J[2980] -= dqdci; // dwdot[OH]/d[CH3CHO] + J[3004] += dqdci; // dwdot[CH3]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + J[3032] -= dqdci; // dwdot[C3H6]/d[CH3CHO] + // d()/d[C3H6] + dqdci = +k_f * sc[4]; + J[3476] -= dqdci; // dwdot[OH]/d[C3H6] + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3520] += dqdci; // dwdot[CH3CHO]/d[C3H6] + J[3528] -= dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + J[3838] -= dqdT; // dwdot[C3H6]/dT + + // reaction 330: C2H2 + HCO <=> C2H3 + CO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[32] * sc[43]; + k_f = 4.01000000000004e+55 * exp(-14.55 * logT - (24544.896091291) * invT); + dlnkfdT = -14.55 * invT + (24544.896091291) * invT2; + // reverse + phi_r = sc[26] * sc[40]; + Kc = exp(-g_RT[26] + g_RT[32] - g_RT[40] + g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[32] + h_RT[43]) + (h_RT[26] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[26] += q; // CO + wdot[32] -= q; // HCO + wdot[40] += q; // C2H3 + wdot[43] -= q; // C2H2 + // d()/d[CO] + dqdci = -k_r * sc[40]; + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + J[1652] += dqdci; // dwdot[C2H3]/d[CO] + J[1655] -= dqdci; // dwdot[C2H2]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[43]; + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2024] += dqdci; // dwdot[C2H3]/d[HCO] + J[2027] -= dqdci; // dwdot[C2H2]/d[HCO] + // d()/d[C2H3] + dqdci = -k_r * sc[26]; + J[2506] += dqdci; // dwdot[CO]/d[C2H3] + J[2512] -= dqdci; // dwdot[HCO]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] -= dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = +k_f * sc[32]; + J[2692] += dqdci; // dwdot[CO]/d[C2H2] + J[2698] -= dqdci; // dwdot[HCO]/d[C2H2] + J[2706] += dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] -= dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + J[3825] -= dqdT; // dwdot[C2H2]/dT + + // reaction 331: C2H4 + C2H5 <=> C3H6 + CH3 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[34] * sc[38]; + k_f = 217000000 * exp(-0.54 * logT - (11589.0798134827) * invT); + dlnkfdT = -0.54 * invT + (11589.0798134827) * invT2; + // reverse + phi_r = sc[28] * sc[56]; + Kc = exp(-g_RT[28] + g_RT[34] + g_RT[38] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[38]) + (h_RT[28] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[28] += q; // CH3 + wdot[34] -= q; // C2H4 + wdot[38] -= q; // C2H5 + wdot[56] += q; // C3H6 + // d()/d[CH3] + dqdci = -k_r * sc[56]; + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + J[1770] -= dqdci; // dwdot[C2H4]/d[CH3] + J[1774] -= dqdci; // dwdot[C2H5]/d[CH3] + J[1792] += dqdci; // dwdot[C3H6]/d[CH3] + // d()/d[C2H4] + dqdci = +k_f * sc[38]; + J[2136] += dqdci; // dwdot[CH3]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] -= dqdci; // dwdot[C2H5]/d[C2H4] + J[2164] += dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C2H5] + dqdci = +k_f * sc[34]; + J[2384] += dqdci; // dwdot[CH3]/d[C2H5] + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2412] += dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[C3H6] + dqdci = -k_r * sc[28]; + J[3500] += dqdci; // dwdot[CH3]/d[C3H6] + J[3506] -= dqdci; // dwdot[C2H4]/d[C3H6] + J[3510] -= dqdci; // dwdot[C2H5]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3810] += dqdT; // dwdot[CH3]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 332: C2H3 + C2H4 <=> C2H2 + C2H5 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[34] * sc[40]; + k_f = 126 * exp(0.78 * logT - (10980.187647859) * invT); + dlnkfdT = 0.78 * invT + (10980.187647859) * invT2; + // reverse + phi_r = sc[38] * sc[43]; + Kc = exp(g_RT[34] - g_RT[38] + g_RT[40] - g_RT[43]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[40]) + (h_RT[38] + h_RT[43])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + wdot[40] -= q; // C2H3 + wdot[43] += q; // C2H2 + // d()/d[C2H4] + dqdci = +k_f * sc[40]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2148] -= dqdci; // dwdot[C2H3]/d[C2H4] + J[2151] += dqdci; // dwdot[C2H2]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[43]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2396] -= dqdci; // dwdot[C2H3]/d[C2H5] + J[2399] += dqdci; // dwdot[C2H2]/d[C2H5] + // d()/d[C2H3] + dqdci = +k_f * sc[34]; + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2518] += dqdci; // dwdot[C2H5]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2523] += dqdci; // dwdot[C2H2]/d[C2H3] + // d()/d[C2H2] + dqdci = -k_r * sc[38]; + J[2700] -= dqdci; // dwdot[C2H4]/d[C2H2] + J[2704] += dqdci; // dwdot[C2H5]/d[C2H2] + J[2706] -= dqdci; // dwdot[C2H3]/d[C2H2] + J[2709] += dqdci; // dwdot[C2H2]/d[C2H2] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3825] += dqdT; // dwdot[C2H2]/dT + + // reaction 333: C2H4 + NC3H7 <=> C2H5 + C3H6 + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[34] * sc[51]; + k_f = 3.00999999999998e+34 * exp(-8.18 * logT - (16255.2569904901) * invT); + dlnkfdT = -8.18 * invT + (16255.2569904901) * invT2; + // reverse + phi_r = sc[38] * sc[56]; + Kc = exp(g_RT[34] - g_RT[38] + g_RT[51] - g_RT[56]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[34] + h_RT[51]) + (h_RT[38] + h_RT[56])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[34] -= q; // C2H4 + wdot[38] += q; // C2H5 + wdot[51] -= q; // NC3H7 + wdot[56] += q; // C3H6 + // d()/d[C2H4] + dqdci = +k_f * sc[51]; + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2146] += dqdci; // dwdot[C2H5]/d[C2H4] + J[2159] -= dqdci; // dwdot[NC3H7]/d[C2H4] + J[2164] += dqdci; // dwdot[C3H6]/d[C2H4] + // d()/d[C2H5] + dqdci = -k_r * sc[56]; + J[2390] -= dqdci; // dwdot[C2H4]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2407] -= dqdci; // dwdot[NC3H7]/d[C2H5] + J[2412] += dqdci; // dwdot[C3H6]/d[C2H5] + // d()/d[NC3H7] + dqdci = +k_f * sc[34]; + J[3196] -= dqdci; // dwdot[C2H4]/d[NC3H7] + J[3200] += dqdci; // dwdot[C2H5]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + J[3218] += dqdci; // dwdot[C3H6]/d[NC3H7] + // d()/d[C3H6] + dqdci = -k_r * sc[38]; + J[3506] -= dqdci; // dwdot[C2H4]/d[C3H6] + J[3510] += dqdci; // dwdot[C2H5]/d[C3H6] + J[3523] -= dqdci; // dwdot[NC3H7]/d[C3H6] + J[3528] += dqdci; // dwdot[C3H6]/d[C3H6] + // d()/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + J[3838] += dqdT; // dwdot[C3H6]/dT + + // reaction 335: H + NH3 <=> H2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[11]; + k_f = 2.89 * exp(2.23 * logT - (5233.45332436908) * invT); + dlnkfdT = 2.23 * invT + (5233.45332436908) * invT2; + // reverse + phi_r = sc[1] * sc[12]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[11]) + (h_RT[1] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[H2] + dqdci = -k_r * sc[12]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[73] -= dqdci; // dwdot[NH3]/d[H2] + J[74] += dqdci; // dwdot[NH2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[11]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[135] -= dqdci; // dwdot[NH3]/d[H] + J[136] += dqdci; // dwdot[NH2]/d[H] + // d()/d[NH3] + dqdci = +k_f * sc[2]; + J[683] += dqdci; // dwdot[H2]/d[NH3] + J[684] -= dqdci; // dwdot[H]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[1]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[746] -= dqdci; // dwdot[H]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 336: NH3 + O <=> NH2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[11]; + k_f = 9.33e-05 * exp(3.29 * logT - (1846.80516350332) * invT); + dlnkfdT = 3.29 * invT + (1846.80516350332) * invT2; + // reverse + phi_r = sc[4] * sc[12]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[11]) + (h_RT[4] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[O] + dqdci = +k_f * sc[11]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[197] -= dqdci; // dwdot[NH3]/d[O] + J[198] += dqdci; // dwdot[NH2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[12]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[259] -= dqdci; // dwdot[NH3]/d[OH] + J[260] += dqdci; // dwdot[NH2]/d[OH] + // d()/d[NH3] + dqdci = +k_f * sc[3]; + J[685] -= dqdci; // dwdot[O]/d[NH3] + J[686] += dqdci; // dwdot[OH]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[4]; + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 337: NH3 + OH <=> H2O + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[11]; + k_f = 0.109 * exp(2.37 * logT - (-91.0822165106543) * invT); + dlnkfdT = 2.37 * invT + (-91.0822165106543) * invT2; + // reverse + phi_r = sc[5] * sc[12]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[11]) + (h_RT[5] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[OH] + dqdci = +k_f * sc[11]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[259] -= dqdci; // dwdot[NH3]/d[OH] + J[260] += dqdci; // dwdot[NH2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[12]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[321] -= dqdci; // dwdot[NH3]/d[H2O] + J[322] += dqdci; // dwdot[NH2]/d[H2O] + // d()/d[NH3] + dqdci = +k_f * sc[4]; + J[686] -= dqdci; // dwdot[OH]/d[NH3] + J[687] += dqdci; // dwdot[H2O]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[5]; + J[748] -= dqdci; // dwdot[OH]/d[NH2] + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 338: HO2 + NH3 <=> H2O2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[11]; + k_f = 1.173e-06 * exp(3.839 * logT - (8685.51965178946) * invT); + dlnkfdT = 3.839 * invT + (8685.51965178946) * invT2; + // reverse + phi_r = sc[9] * sc[12]; + Kc = exp(-g_RT[9] + g_RT[10] + g_RT[11] - g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[11]) + (h_RT[9] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + // d()/d[H2O2] + dqdci = -k_r * sc[12]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[569] -= dqdci; // dwdot[NH3]/d[H2O2] + J[570] += dqdci; // dwdot[NH2]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[11]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[631] -= dqdci; // dwdot[NH3]/d[HO2] + J[632] += dqdci; // dwdot[NH2]/d[HO2] + // d()/d[NH3] + dqdci = +k_f * sc[10]; + J[691] += dqdci; // dwdot[H2O2]/d[NH3] + J[692] -= dqdci; // dwdot[HO2]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[9]; + J[753] += dqdci; // dwdot[H2O2]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + + // reaction 339: NH3 + NO2 <=> HONO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[13]; + k_f = 4.23562e-16 * exp(6.48 * logT - (13590.6744233875) * invT); + dlnkfdT = 6.48 * invT + (13590.6744233875) * invT2; + // reverse + phi_r = sc[12] * sc[14]; + Kc = exp(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[13]) + (h_RT[12] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[NH3] + dqdci = +k_f * sc[13]; + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[695] -= dqdci; // dwdot[NO2]/d[NH3] + J[696] += dqdci; // dwdot[HONO]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[14]; + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[758] += dqdci; // dwdot[HONO]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[11]; + J[817] -= dqdci; // dwdot[NH3]/d[NO2] + J[818] += dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[12]; + J[879] -= dqdci; // dwdot[NH3]/d[HONO] + J[880] += dqdci; // dwdot[NH2]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 340: NH3 + NO2 <=> HONO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[13]; + k_f = 2.68376e-07 * exp(4.02 * logT - (11700.0390882926) * invT); + dlnkfdT = 4.02 * invT + (11700.0390882926) * invT2; + // reverse + phi_r = sc[12] * sc[14]; + Kc = exp(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[13]) + (h_RT[12] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[NH3] + dqdci = +k_f * sc[13]; + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[695] -= dqdci; // dwdot[NO2]/d[NH3] + J[696] += dqdci; // dwdot[HONO]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[14]; + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[758] += dqdci; // dwdot[HONO]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[11]; + J[817] -= dqdci; // dwdot[NH3]/d[NO2] + J[818] += dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[12]; + J[879] -= dqdci; // dwdot[NH3]/d[HONO] + J[880] += dqdci; // dwdot[NH2]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 342: H + NH2 <=> H2 + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[12]; + k_f = 0.109 * exp(2.59 * logT - (910.822165106543) * invT); + dlnkfdT = 2.59 * invT + (910.822165106543) * invT2; + // reverse + phi_r = sc[1] * sc[15]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[12]) + (h_RT[1] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // d()/d[H2] + dqdci = -k_r * sc[15]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[77] += dqdci; // dwdot[NH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[12]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[139] += dqdci; // dwdot[NH]/d[H] + // d()/d[NH2] + dqdci = +k_f * sc[2]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[746] -= dqdci; // dwdot[H]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[1]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[932] -= dqdci; // dwdot[H]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 343: NH2 + O <=> NH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[12]; + k_f = 0.00309 * exp(2.84 * logT - (-1398.94233093712) * invT); + dlnkfdT = 2.84 * invT + (-1398.94233093712) * invT2; + // reverse + phi_r = sc[4] * sc[15]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[12]) + (h_RT[4] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // d()/d[O] + dqdci = +k_f * sc[12]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[201] += dqdci; // dwdot[NH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[15]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[263] += dqdci; // dwdot[NH]/d[OH] + // d()/d[NH2] + dqdci = +k_f * sc[3]; + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[4]; + J[933] -= dqdci; // dwdot[O]/d[NH] + J[934] += dqdci; // dwdot[OH]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 344: NH2 + OH <=> H2O + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[12]; + k_f = 3.3 * exp(1.949 * logT - (-109.198016479624) * invT); + dlnkfdT = 1.949 * invT + (-109.198016479624) * invT2; + // reverse + phi_r = sc[5] * sc[15]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[12]) + (h_RT[5] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + // d()/d[OH] + dqdci = +k_f * sc[12]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[263] += dqdci; // dwdot[NH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[15]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[325] += dqdci; // dwdot[NH]/d[H2O] + // d()/d[NH2] + dqdci = +k_f * sc[4]; + J[748] -= dqdci; // dwdot[OH]/d[NH2] + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[5]; + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[935] += dqdci; // dwdot[H2O]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 345: 2 NH2 <=> NH + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[12] * sc[12]); + k_f = 5.636e-06 * exp(3.53 * logT - (278.077529523688) * invT); + dlnkfdT = 3.53 * invT + (278.077529523688) * invT2; + // reverse + phi_r = sc[11] * sc[15]; + Kc = exp(-g_RT[11] + 2.000000 * g_RT[12] - g_RT[15]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[12]) + (h_RT[11] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= 2 * q; // NH2 + wdot[15] += q; // NH + // d()/d[NH3] + dqdci = -k_r * sc[15]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] += -2 * dqdci; // dwdot[NH2]/d[NH3] + J[697] += dqdci; // dwdot[NH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * 2.000000 * sc[12]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] += -2 * dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[11]; + J[941] += dqdci; // dwdot[NH3]/d[NH] + J[942] += -2 * dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] += -2 * dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + + // reaction 346: 2 NH <=> N + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[15] * sc[15]); + k_f = 5.66e-07 * exp(3.88 * logT - (172.100099705214) * invT); + dlnkfdT = 3.88 * invT + (172.100099705214) * invT2; + // reverse + phi_r = sc[12] * sc[16]; + Kc = exp(-g_RT[12] + 2.000000 * g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[15]) + (h_RT[12] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= 2 * q; // NH + wdot[16] += q; // N + // d()/d[NH2] + dqdci = -k_r * sc[16]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] += -2 * dqdci; // dwdot[NH]/d[NH2] + J[760] += dqdci; // dwdot[N]/d[NH2] + // d()/d[NH] + dqdci = +k_f * 2.000000 * sc[15]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] += -2 * dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[12]; + J[1004] += dqdci; // dwdot[NH2]/d[N] + J[1007] += -2 * dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] += -2 * dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 347: NH2 + O <=> H + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[12]; + k_f = 27800000 * exp(-0.065 * logT - (-94.6047331712873) * invT); + dlnkfdT = -0.065 * invT + (-94.6047331712873) * invT2; + // reverse + phi_r = sc[2] * sc[17]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[12]) + (h_RT[2] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + // d()/d[H] + dqdci = -k_r * sc[17]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[12]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + // d()/d[NH2] + dqdci = +k_f * sc[3]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[2]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 348: NH2 + O <=> H2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[12]; + k_f = 2380000 * exp(0.112 * logT - (-174.616183034238) * invT); + dlnkfdT = 0.112 * invT + (-174.616183034238) * invT2; + // reverse + phi_r = sc[1] * sc[18]; + Kc = exp(-g_RT[1] + g_RT[3] + g_RT[12] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[12]) + (h_RT[1] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[3] -= q; // O + wdot[12] -= q; // NH2 + wdot[18] += q; // NO + // d()/d[H2] + dqdci = -k_r * sc[18]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[65] -= dqdci; // dwdot[O]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[80] += dqdci; // dwdot[NO]/d[H2] + // d()/d[O] + dqdci = +k_f * sc[12]; + J[187] += dqdci; // dwdot[H2]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[NH2] + dqdci = +k_f * sc[3]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[762] += dqdci; // dwdot[NO]/d[NH2] + // d()/d[NO] + dqdci = -k_r * sc[1]; + J[1117] += dqdci; // dwdot[H2]/d[NO] + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 349: NH2 + OH <=> H + H2NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[12]; + k_f = 63812000 * exp(-(9272.92446578331) * invT); + dlnkfdT = (9272.92446578331) * invT2; + // reverse + phi_r = sc[2] * sc[19]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[12]) + (h_RT[2] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[12] -= q; // NH2 + wdot[19] += q; // H2NO + // d()/d[H] + dqdci = -k_r * sc[19]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[143] += dqdci; // dwdot[H2NO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[12]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[267] += dqdci; // dwdot[H2NO]/d[OH] + // d()/d[NH2] + dqdci = +k_f * sc[4]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[748] -= dqdci; // dwdot[OH]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[H2NO] + dqdci = -k_r * sc[2]; + J[1180] += dqdci; // dwdot[H]/d[H2NO] + J[1182] -= dqdci; // dwdot[OH]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 350: NH2 + O2 <=> HNO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[12]; + k_f = 2.9e-08 * exp(3.764 * logT - (9150.99506765883) * invT); + dlnkfdT = 3.764 * invT + (9150.99506765883) * invT2; + // reverse + phi_r = sc[4] * sc[17]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[12]) + (h_RT[4] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + // d()/d[OH] + dqdci = -k_r * sc[17]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[12]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + J[389] += dqdci; // dwdot[HNO]/d[O2] + // d()/d[NH2] + dqdci = +k_f * sc[6]; + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[750] -= dqdci; // dwdot[O2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[4]; + J[1058] += dqdci; // dwdot[OH]/d[HNO] + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 351: NH2 + O2 <=> H2NO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[12]; + k_f = 30000000 * exp(-(14995.8566409806) * invT); + dlnkfdT = (14995.8566409806) * invT2; + // reverse + phi_r = sc[3] * sc[19]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[12]) + (h_RT[3] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[12] -= q; // NH2 + wdot[19] += q; // H2NO + // d()/d[O] + dqdci = -k_r * sc[19]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[198] -= dqdci; // dwdot[NH2]/d[O] + J[205] += dqdci; // dwdot[H2NO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[12]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + J[391] += dqdci; // dwdot[H2NO]/d[O2] + // d()/d[NH2] + dqdci = +k_f * sc[6]; + J[747] += dqdci; // dwdot[O]/d[NH2] + J[750] -= dqdci; // dwdot[O2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[H2NO] + dqdci = -k_r * sc[3]; + J[1181] += dqdci; // dwdot[O]/d[H2NO] + J[1184] -= dqdci; // dwdot[O2]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 352: HO2 + NH2 <=> NH3 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 6040000000000 * exp(-1.91 * logT - (153.984299736244) * invT); + dlnkfdT = -1.91 * invT + (153.984299736244) * invT2; + // reverse + phi_r = sc[6] * sc[11]; + Kc = exp(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[6] + h_RT[11])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + // d()/d[O2] + dqdci = -k_r * sc[11]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[383] += dqdci; // dwdot[NH3]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[631] += dqdci; // dwdot[NH3]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + // d()/d[NH3] + dqdci = -k_r * sc[6]; + J[688] += dqdci; // dwdot[O2]/d[NH3] + J[692] -= dqdci; // dwdot[HO2]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[750] += dqdci; // dwdot[O2]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + + // reaction 353: HO2 + NH2 <=> NH3 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 59.1 * exp(1.59 * logT - (-690.91648214988) * invT); + dlnkfdT = 1.59 * invT + (-690.91648214988) * invT2; + // reverse + phi_r = sc[6] * sc[11]; + Kc = exp(-g_RT[6] + g_RT[10] - g_RT[11] + g_RT[12]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[6] + h_RT[11])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + // d()/d[O2] + dqdci = -k_r * sc[11]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[383] += dqdci; // dwdot[NH3]/d[O2] + J[384] -= dqdci; // dwdot[NH2]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[631] += dqdci; // dwdot[NH3]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + // d()/d[NH3] + dqdci = -k_r * sc[6]; + J[688] += dqdci; // dwdot[O2]/d[NH3] + J[692] -= dqdci; // dwdot[HO2]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[750] += dqdci; // dwdot[O2]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + + // reaction 354: HO2 + NH2 <=> H2NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 2550000 * exp(0.166 * logT - (-472.017232524827) * invT); + dlnkfdT = 0.166 * invT + (-472.017232524827) * invT2; + // reverse + phi_r = sc[4] * sc[19]; + Kc = exp(-g_RT[4] + g_RT[10] + g_RT[12] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[4] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[12] -= q; // NH2 + wdot[19] += q; // H2NO + // d()/d[OH] + dqdci = -k_r * sc[19]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[267] += dqdci; // dwdot[H2NO]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + J[639] += dqdci; // dwdot[H2NO]/d[HO2] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[H2NO] + dqdci = -k_r * sc[4]; + J[1182] += dqdci; // dwdot[OH]/d[H2NO] + J[1188] -= dqdci; // dwdot[HO2]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 355: HO2 + NH2 <=> H2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[12]; + k_f = 2190 * exp(0.791 * logT - (-718.59339876914) * invT); + dlnkfdT = 0.791 * invT + (-718.59339876914) * invT2; + // reverse + phi_r = sc[5] * sc[17]; + Kc = exp(-g_RT[5] + g_RT[10] + g_RT[12] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[12]) + (h_RT[5] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[10] -= q; // HO2 + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + // d()/d[H2O] + dqdci = -k_r * sc[17]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[320] -= dqdci; // dwdot[HO2]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[327] += dqdci; // dwdot[HNO]/d[H2O] + // d()/d[HO2] + dqdci = +k_f * sc[12]; + J[625] += dqdci; // dwdot[H2O]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[632] -= dqdci; // dwdot[NH2]/d[HO2] + J[637] += dqdci; // dwdot[HNO]/d[HO2] + // d()/d[NH2] + dqdci = +k_f * sc[10]; + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[754] -= dqdci; // dwdot[HO2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[5]; + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1064] -= dqdci; // dwdot[HO2]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 356: NH2 + NO <=> NNH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[18]; + k_f = 43000 * exp(0.294 * logT - (-435.785632586887) * invT); + dlnkfdT = 0.294 * invT + (-435.785632586887) * invT2; + // reverse + phi_r = sc[4] * sc[20]; + Kc = exp(-g_RT[4] + g_RT[12] + g_RT[18] - g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[18]) + (h_RT[4] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[12] -= q; // NH2 + wdot[18] -= q; // NO + wdot[20] += q; // NNH + // d()/d[OH] + dqdci = -k_r * sc[20]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[260] -= dqdci; // dwdot[NH2]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + J[268] += dqdci; // dwdot[NNH]/d[OH] + // d()/d[NH2] + dqdci = +k_f * sc[18]; + J[748] += dqdci; // dwdot[OH]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + J[764] += dqdci; // dwdot[NNH]/d[NH2] + // d()/d[NO] + dqdci = +k_f * sc[12]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1136] += dqdci; // dwdot[NNH]/d[NO] + // d()/d[NNH] + dqdci = -k_r * sc[4]; + J[1244] += dqdci; // dwdot[OH]/d[NNH] + J[1252] -= dqdci; // dwdot[NH2]/d[NNH] + J[1258] -= dqdci; // dwdot[NO]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + + // reaction 357: NH2 + NO <=> H2O + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[18]; + k_f = 26000000000000 * exp(-2.369 * logT - (437.798499250106) * invT); + dlnkfdT = -2.369 * invT + (437.798499250106) * invT2; + // reverse + phi_r = sc[5] * sc[7]; + Kc = exp(-g_RT[5] - g_RT[7] + g_RT[12] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[18]) + (h_RT[5] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[7] += q; // N2 + wdot[12] -= q; // NH2 + wdot[18] -= q; // NO + // d()/d[H2O] + dqdci = -k_r * sc[7]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[317] += dqdci; // dwdot[N2]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[328] -= dqdci; // dwdot[NO]/d[H2O] + // d()/d[N2] + dqdci = -k_r * sc[5]; + J[439] += dqdci; // dwdot[H2O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[446] -= dqdci; // dwdot[NH2]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[NH2] + dqdci = +k_f * sc[18]; + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + // d()/d[NO] + dqdci = +k_f * sc[12]; + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 358: NH2 + NO2 <=> H2NO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[13]; + k_f = 818000 * exp(0.032 * logT - (-759.857165365127) * invT); + dlnkfdT = 0.032 * invT + (-759.857165365127) * invT2; + // reverse + phi_r = sc[18] * sc[19]; + Kc = exp(g_RT[12] + g_RT[13] - g_RT[18] - g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[13]) + (h_RT[18] + h_RT[19])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] -= q; // NH2 + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[19] += q; // H2NO + // d()/d[NH2] + dqdci = +k_f * sc[13]; + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[762] += dqdci; // dwdot[NO]/d[NH2] + J[763] += dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[12]; + J[818] -= dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[825] += dqdci; // dwdot[H2NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[19]; + J[1128] -= dqdci; // dwdot[NH2]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1135] += dqdci; // dwdot[H2NO]/d[NO] + // d()/d[H2NO] + dqdci = -k_r * sc[18]; + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1191] -= dqdci; // dwdot[NO2]/d[H2NO] + J[1196] += dqdci; // dwdot[NO]/d[H2NO] + J[1197] += dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3801] += dqdT; // dwdot[H2NO]/dT + + // reaction 359: NH2 + NO2 <=> H2O + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[13]; + k_f = 2600000000000 * exp(-2.19 * logT - (228.963582941147) * invT); + dlnkfdT = -2.19 * invT + (228.963582941147) * invT2; + // reverse + phi_r = sc[5] * sc[21]; + Kc = exp(-g_RT[5] + g_RT[12] + g_RT[13] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[13]) + (h_RT[5] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[12] -= q; // NH2 + wdot[13] -= q; // NO2 + wdot[21] += q; // N2O + // d()/d[H2O] + dqdci = -k_r * sc[21]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[322] -= dqdci; // dwdot[NH2]/d[H2O] + J[323] -= dqdci; // dwdot[NO2]/d[H2O] + J[331] += dqdci; // dwdot[N2O]/d[H2O] + // d()/d[NH2] + dqdci = +k_f * sc[13]; + J[749] += dqdci; // dwdot[H2O]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[757] -= dqdci; // dwdot[NO2]/d[NH2] + J[765] += dqdci; // dwdot[N2O]/d[NH2] + // d()/d[NO2] + dqdci = +k_f * sc[12]; + J[811] += dqdci; // dwdot[H2O]/d[NO2] + J[818] -= dqdci; // dwdot[NH2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[827] += dqdci; // dwdot[N2O]/d[NO2] + // d()/d[N2O] + dqdci = -k_r * sc[5]; + J[1307] += dqdci; // dwdot[H2O]/d[N2O] + J[1314] -= dqdci; // dwdot[NH2]/d[N2O] + J[1315] -= dqdci; // dwdot[NO2]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 360: NH + NH2 <=> H + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[15]; + k_f = 1500000000 * exp(-0.5 * logT); + dlnkfdT = -0.5 * invT; + // reverse + phi_r = sc[2] * sc[22]; + Kc = exp(-g_RT[2] + g_RT[12] + g_RT[15] - g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[15]) + (h_RT[2] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[12] -= q; // NH2 + wdot[15] -= q; // NH + wdot[22] += q; // N2H2 + // d()/d[H] + dqdci = -k_r * sc[22]; + J[126] += dqdci; // dwdot[H]/d[H] + J[136] -= dqdci; // dwdot[NH2]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[146] += dqdci; // dwdot[N2H2]/d[H] + // d()/d[NH2] + dqdci = +k_f * sc[15]; + J[746] += dqdci; // dwdot[H]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[12]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[952] += dqdci; // dwdot[N2H2]/d[NH] + // d()/d[N2H2] + dqdci = -k_r * sc[2]; + J[1366] += dqdci; // dwdot[H]/d[N2H2] + J[1376] -= dqdci; // dwdot[NH2]/d[N2H2] + J[1379] -= dqdci; // dwdot[NH]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + + // reaction 361: N + NH2 => 2 H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[16]; + k_f = 45500000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[7] += q; // N2 + wdot[12] -= q; // NH2 + wdot[16] -= q; // N + // d()/d[NH2] + dqdci = +k_f * sc[16]; + J[746] += 2 * dqdci; // dwdot[H]/d[NH2] + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[760] -= dqdci; // dwdot[N]/d[NH2] + // d()/d[N] + dqdci = +k_f * sc[12]; + J[994] += 2 * dqdci; // dwdot[H]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1004] -= dqdci; // dwdot[NH2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + + // reaction 362: N + NH2 <=> H2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[16]; + k_f = 24500000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[7]; + Kc = exp(-g_RT[1] - g_RT[7] + g_RT[12] + g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[16]) + (h_RT[1] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[7] += q; // N2 + wdot[12] -= q; // NH2 + wdot[16] -= q; // N + // d()/d[H2] + dqdci = -k_r * sc[7]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[69] += dqdci; // dwdot[N2]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[78] -= dqdci; // dwdot[N]/d[H2] + // d()/d[N2] + dqdci = -k_r * sc[1]; + J[435] += dqdci; // dwdot[H2]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[446] -= dqdci; // dwdot[NH2]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + // d()/d[NH2] + dqdci = +k_f * sc[16]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[760] -= dqdci; // dwdot[N]/d[NH2] + // d()/d[N] + dqdci = +k_f * sc[12]; + J[993] += dqdci; // dwdot[H2]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1004] -= dqdci; // dwdot[NH2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + + // reaction 363: 2 NH2 <=> H2 + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[12] * sc[12]); + k_f = 174 * exp(1.02 * logT - (5929.40197317701) * invT); + dlnkfdT = 1.02 * invT + (5929.40197317701) * invT2; + // reverse + phi_r = sc[1] * sc[22]; + Kc = exp(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[12]) + (h_RT[1] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[12] -= 2 * q; // NH2 + wdot[22] += q; // N2H2 + // d()/d[H2] + dqdci = -k_r * sc[22]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[74] += -2 * dqdci; // dwdot[NH2]/d[H2] + J[84] += dqdci; // dwdot[N2H2]/d[H2] + // d()/d[NH2] + dqdci = +k_f * 2.000000 * sc[12]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[756] += -2 * dqdci; // dwdot[NH2]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[N2H2] + dqdci = -k_r * sc[1]; + J[1365] += dqdci; // dwdot[H2]/d[N2H2] + J[1376] += -2 * dqdci; // dwdot[NH2]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3794] += -2 * dqdT; // dwdot[NH2]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + + // reaction 364: NH2 + NH3 <=> H2 + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[12]; + k_f = 15000000 * exp(-(29639.461615898) * invT); + dlnkfdT = (29639.461615898) * invT2; + // reverse + phi_r = sc[1] * sc[23]; + Kc = exp(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[12]) + (h_RT[1] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[11] -= q; // NH3 + wdot[12] -= q; // NH2 + wdot[23] += q; // N2H3 + // d()/d[H2] + dqdci = -k_r * sc[23]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[73] -= dqdci; // dwdot[NH3]/d[H2] + J[74] -= dqdci; // dwdot[NH2]/d[H2] + J[85] += dqdci; // dwdot[N2H3]/d[H2] + // d()/d[NH3] + dqdci = +k_f * sc[12]; + J[683] += dqdci; // dwdot[H2]/d[NH3] + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[705] += dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[11]; + J[745] += dqdci; // dwdot[H2]/d[NH2] + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[767] += dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[N2H3] + dqdci = -k_r * sc[1]; + J[1427] += dqdci; // dwdot[H2]/d[N2H3] + J[1437] -= dqdci; // dwdot[NH3]/d[N2H3] + J[1438] -= dqdci; // dwdot[NH2]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + + // reaction 366: H + NH <=> H2 + N + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[15]; + k_f = 165000 * exp(0.71 * logT - (468.494715864194) * invT); + dlnkfdT = 0.71 * invT + (468.494715864194) * invT2; + // reverse + phi_r = sc[1] * sc[16]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[15]) + (h_RT[1] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[H2] + dqdci = -k_r * sc[16]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[77] -= dqdci; // dwdot[NH]/d[H2] + J[78] += dqdci; // dwdot[N]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[15]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[140] += dqdci; // dwdot[N]/d[H] + // d()/d[NH] + dqdci = +k_f * sc[2]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[932] -= dqdci; // dwdot[H]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[1]; + J[993] += dqdci; // dwdot[H2]/d[N] + J[994] -= dqdci; // dwdot[H]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 367: NH + O <=> N + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[15]; + k_f = 20700 * exp(0.622 * logT - (-180.15156635809) * invT); + dlnkfdT = 0.622 * invT + (-180.15156635809) * invT2; + // reverse + phi_r = sc[4] * sc[16]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[15]) + (h_RT[4] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[O] + dqdci = +k_f * sc[15]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[201] -= dqdci; // dwdot[NH]/d[O] + J[202] += dqdci; // dwdot[N]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[16]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[264] += dqdci; // dwdot[N]/d[OH] + // d()/d[NH] + dqdci = +k_f * sc[3]; + J[933] -= dqdci; // dwdot[O]/d[NH] + J[934] += dqdci; // dwdot[OH]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[4]; + J[995] -= dqdci; // dwdot[O]/d[N] + J[996] += dqdci; // dwdot[OH]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 368: NH + OH <=> H2O + N + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[15]; + k_f = 26.1 * exp(1.66 * logT - (-475.53974918546) * invT); + dlnkfdT = 1.66 * invT + (-475.53974918546) * invT2; + // reverse + phi_r = sc[5] * sc[16]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[15]) + (h_RT[5] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[OH] + dqdci = +k_f * sc[15]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[264] += dqdci; // dwdot[N]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[16]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[325] -= dqdci; // dwdot[NH]/d[H2O] + J[326] += dqdci; // dwdot[N]/d[H2O] + // d()/d[NH] + dqdci = +k_f * sc[4]; + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[935] += dqdci; // dwdot[H2O]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[5]; + J[996] -= dqdci; // dwdot[OH]/d[N] + J[997] += dqdci; // dwdot[H2O]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 369: NH + NH2 <=> N + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[15]; + k_f = 0.00957 * exp(2.46 * logT - (53.844183241105) * invT); + dlnkfdT = 2.46 * invT + (53.844183241105) * invT2; + // reverse + phi_r = sc[11] * sc[16]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[15] - g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[15]) + (h_RT[11] + h_RT[16])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[15] -= q; // NH + wdot[16] += q; // N + // d()/d[NH3] + dqdci = -k_r * sc[16]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[697] -= dqdci; // dwdot[NH]/d[NH3] + J[698] += dqdci; // dwdot[N]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[15]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[760] += dqdci; // dwdot[N]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[12]; + J[941] += dqdci; // dwdot[NH3]/d[NH] + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] += dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = -k_r * sc[11]; + J[1003] += dqdci; // dwdot[NH3]/d[N] + J[1004] -= dqdci; // dwdot[NH2]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] += dqdci; // dwdot[N]/d[N] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] += dqdT; // dwdot[N]/dT + + // reaction 370: NH + O <=> H + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[15]; + k_f = 141000000 * exp(-0.216 * logT - (23.3358677300286) * invT); + dlnkfdT = -0.216 * invT + (23.3358677300286) * invT2; + // reverse + phi_r = sc[2] * sc[18]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[15] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[15]) + (h_RT[2] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[15] -= q; // NH + wdot[18] += q; // NO + // d()/d[H] + dqdci = -k_r * sc[18]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[O] + dqdci = +k_f * sc[15]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[201] -= dqdci; // dwdot[NH]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[NH] + dqdci = +k_f * sc[3]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[933] -= dqdci; // dwdot[O]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[2]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 371: NH + OH <=> H + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[15]; + k_f = 151000000 * exp(-0.314 * logT - (-154.990733067854) * invT); + dlnkfdT = -0.314 * invT + (-154.990733067854) * invT2; + // reverse + phi_r = sc[2] * sc[17]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[15] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[15]) + (h_RT[2] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[15] -= q; // NH + wdot[17] += q; // HNO + // d()/d[H] + dqdci = -k_r * sc[17]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[15]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + // d()/d[NH] + dqdci = +k_f * sc[4]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[947] += dqdci; // dwdot[HNO]/d[NH] + // d()/d[HNO] + dqdci = -k_r * sc[2]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1069] -= dqdci; // dwdot[NH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 372: NH + OH <=> H2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[15]; + k_f = 34300000 * exp(-0.303 * logT - (-169.080799710386) * invT); + dlnkfdT = -0.303 * invT + (-169.080799710386) * invT2; + // reverse + phi_r = sc[1] * sc[18]; + Kc = exp(-g_RT[1] + g_RT[4] + g_RT[15] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[15]) + (h_RT[1] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[4] -= q; // OH + wdot[15] -= q; // NH + wdot[18] += q; // NO + // d()/d[H2] + dqdci = -k_r * sc[18]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[66] -= dqdci; // dwdot[OH]/d[H2] + J[77] -= dqdci; // dwdot[NH]/d[H2] + J[80] += dqdci; // dwdot[NO]/d[H2] + // d()/d[OH] + dqdci = +k_f * sc[15]; + J[249] += dqdci; // dwdot[H2]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[NH] + dqdci = +k_f * sc[4]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[934] -= dqdci; // dwdot[OH]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[1]; + J[1117] += dqdci; // dwdot[H2]/d[NO] + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 373: NH + O2 <=> HNO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[15]; + k_f = 3320 * exp(1.034 * logT - (5746.7343234899) * invT); + dlnkfdT = 1.034 * invT + (5746.7343234899) * invT2; + // reverse + phi_r = sc[3] * sc[17]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[15] - g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[15]) + (h_RT[3] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[15] -= q; // NH + wdot[17] += q; // HNO + // d()/d[O] + dqdci = -k_r * sc[17]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[201] -= dqdci; // dwdot[NH]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[15]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[387] -= dqdci; // dwdot[NH]/d[O2] + J[389] += dqdci; // dwdot[HNO]/d[O2] + // d()/d[NH] + dqdci = +k_f * sc[6]; + J[933] += dqdci; // dwdot[O]/d[NH] + J[936] -= dqdci; // dwdot[O2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[947] += dqdci; // dwdot[HNO]/d[NH] + // d()/d[HNO] + dqdci = -k_r * sc[3]; + J[1057] += dqdci; // dwdot[O]/d[HNO] + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1069] -= dqdci; // dwdot[NH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + + // reaction 374: NH + O2 <=> NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[15]; + k_f = 450 * exp(0.79 * logT - (601.34391563664) * invT); + dlnkfdT = 0.79 * invT + (601.34391563664) * invT2; + // reverse + phi_r = sc[4] * sc[18]; + Kc = exp(-g_RT[4] + g_RT[6] + g_RT[15] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[15]) + (h_RT[4] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[6] -= q; // O2 + wdot[15] -= q; // NH + wdot[18] += q; // NO + // d()/d[OH] + dqdci = -k_r * sc[18]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[254] -= dqdci; // dwdot[O2]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[O2] + dqdci = +k_f * sc[15]; + J[376] += dqdci; // dwdot[OH]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[387] -= dqdci; // dwdot[NH]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[NH] + dqdci = +k_f * sc[6]; + J[934] += dqdci; // dwdot[OH]/d[NH] + J[936] -= dqdci; // dwdot[O2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[4]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 375: 2 NH => H2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[15] * sc[15]); + k_f = 6260000 * exp(-0.036 * logT - (-80.9675615279794) * invT); + dlnkfdT = -0.036 * invT + (-80.9675615279794) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[1] += q; // H2 + wdot[7] += q; // N2 + wdot[15] -= 2 * q; // NH + // d()/d[NH] + dqdci = +k_f * 2.000000 * sc[15]; + J[931] += dqdci; // dwdot[H2]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] += -2 * dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] += -2 * dqdT; // dwdot[NH]/dT + + // reaction 376: 2 NH => 2 H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[15] * sc[15]); + k_f = 56340000 * exp(-0.036 * logT - (-80.9675615279794) * invT); + dlnkfdT = -0.036 * invT + (-80.9675615279794) * invT2; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += 2 * q; // H + wdot[7] += q; // N2 + wdot[15] -= 2 * q; // NH + // d()/d[NH] + dqdci = +k_f * 2.000000 * sc[15]; + J[932] += 2 * dqdci; // dwdot[H]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] += -2 * dqdci; // dwdot[NH]/d[NH] + // d()/dT + J[3784] += 2 * dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] += -2 * dqdT; // dwdot[NH]/dT + + // reaction 377: N + NH <=> H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[16]; + k_f = 642000 * exp(0.51 * logT - (9.61143831687015) * invT); + dlnkfdT = 0.51 * invT + (9.61143831687015) * invT2; + // reverse + phi_r = sc[2] * sc[7]; + Kc = exp(-g_RT[2] - g_RT[7] + g_RT[15] + g_RT[16]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[16]) + (h_RT[2] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[7] += q; // N2 + wdot[15] -= q; // NH + wdot[16] -= q; // N + // d()/d[H] + dqdci = -k_r * sc[7]; + J[126] += dqdci; // dwdot[H]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[140] -= dqdci; // dwdot[N]/d[H] + // d()/d[N2] + dqdci = -k_r * sc[2]; + J[436] += dqdci; // dwdot[H]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[449] -= dqdci; // dwdot[NH]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + // d()/d[NH] + dqdci = +k_f * sc[16]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[946] -= dqdci; // dwdot[N]/d[NH] + // d()/d[N] + dqdci = +k_f * sc[15]; + J[994] += dqdci; // dwdot[H]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1007] -= dqdci; // dwdot[NH]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3798] -= dqdT; // dwdot[N]/dT + + // reaction 378: NH + NO <=> H + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[18]; + k_f = 2250000000 * exp(-0.78 * logT - (10.0643333160944) * invT); + dlnkfdT = -0.78 * invT + (10.0643333160944) * invT2; + // reverse + phi_r = sc[2] * sc[21]; + Kc = exp(-g_RT[2] + g_RT[15] + g_RT[18] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[18]) + (h_RT[2] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[15] -= q; // NH + wdot[18] -= q; // NO + wdot[21] += q; // N2O + // d()/d[H] + dqdci = -k_r * sc[21]; + J[126] += dqdci; // dwdot[H]/d[H] + J[139] -= dqdci; // dwdot[NH]/d[H] + J[142] -= dqdci; // dwdot[NO]/d[H] + J[145] += dqdci; // dwdot[N2O]/d[H] + // d()/d[NH] + dqdci = +k_f * sc[18]; + J[932] += dqdci; // dwdot[H]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] -= dqdci; // dwdot[NO]/d[NH] + J[951] += dqdci; // dwdot[N2O]/d[NH] + // d()/d[NO] + dqdci = +k_f * sc[15]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1137] += dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = -k_r * sc[2]; + J[1304] += dqdci; // dwdot[H]/d[N2O] + J[1317] -= dqdci; // dwdot[NH]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 379: NH + NO <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[18]; + k_f = 680000000 * exp(-0.78 * logT - (10.0643333160944) * invT); + dlnkfdT = -0.78 * invT + (10.0643333160944) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(-g_RT[4] - g_RT[7] + g_RT[15] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[18]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[15] -= q; // NH + wdot[18] -= q; // NO + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[449] -= dqdci; // dwdot[NH]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[NH] + dqdci = +k_f * sc[18]; + J[934] += dqdci; // dwdot[OH]/d[NH] + J[937] += dqdci; // dwdot[N2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[948] -= dqdci; // dwdot[NO]/d[NH] + // d()/d[NO] + dqdci = +k_f * sc[15]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 380: NH + NO2 <=> HNO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[15]; + k_f = 5718400; + dlnkfdT = 0.0; + // reverse + phi_r = sc[17] * sc[18]; + Kc = exp(g_RT[13] + g_RT[15] - g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[15]) + (h_RT[17] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[15] -= q; // NH + wdot[17] += q; // HNO + wdot[18] += q; // NO + // d()/d[NO2] + dqdci = +k_f * sc[15]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[821] -= dqdci; // dwdot[NH]/d[NO2] + J[823] += dqdci; // dwdot[HNO]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NH] + dqdci = +k_f * sc[13]; + J[943] -= dqdci; // dwdot[NO2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[947] += dqdci; // dwdot[HNO]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + // d()/d[HNO] + dqdci = -k_r * sc[18]; + J[1067] -= dqdci; // dwdot[NO2]/d[HNO] + J[1069] -= dqdci; // dwdot[NH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[17]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1131] -= dqdci; // dwdot[NH]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 381: NH + NO2 <=> N2O + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[15]; + k_f = 3973800; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[21]; + Kc = exp(-g_RT[4] + g_RT[13] + g_RT[15] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[15]) + (h_RT[4] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[13] -= q; // NO2 + wdot[15] -= q; // NH + wdot[21] += q; // N2O + // d()/d[OH] + dqdci = -k_r * sc[21]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] -= dqdci; // dwdot[NO2]/d[OH] + J[263] -= dqdci; // dwdot[NH]/d[OH] + J[269] += dqdci; // dwdot[N2O]/d[OH] + // d()/d[NO2] + dqdci = +k_f * sc[15]; + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[821] -= dqdci; // dwdot[NH]/d[NO2] + J[827] += dqdci; // dwdot[N2O]/d[NO2] + // d()/d[NH] + dqdci = +k_f * sc[13]; + J[934] += dqdci; // dwdot[OH]/d[NH] + J[943] -= dqdci; // dwdot[NO2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[951] += dqdci; // dwdot[N2O]/d[NH] + // d()/d[N2O] + dqdci = -k_r * sc[4]; + J[1306] += dqdci; // dwdot[OH]/d[N2O] + J[1315] -= dqdci; // dwdot[NO2]/d[N2O] + J[1317] -= dqdci; // dwdot[NH]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 383: N + OH <=> H + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[16]; + k_f = 185000000 * exp(-0.3094 * logT - (2.00645065072987) * invT); + dlnkfdT = -0.3094 * invT + (2.00645065072987) * invT2; + // reverse + phi_r = sc[2] * sc[18]; + Kc = exp(-g_RT[2] + g_RT[4] + g_RT[16] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[16]) + (h_RT[2] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[16] -= q; // N + wdot[18] += q; // NO + // d()/d[H] + dqdci = -k_r * sc[18]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[140] -= dqdci; // dwdot[N]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[16]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[264] -= dqdci; // dwdot[N]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[N] + dqdci = +k_f * sc[4]; + J[994] += dqdci; // dwdot[H]/d[N] + J[996] -= dqdci; // dwdot[OH]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] += dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = -k_r * sc[2]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 384: N + O2 <=> NO + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[16]; + k_f = 5840 * exp(1.01 * logT - (3119.94332798926) * invT); + dlnkfdT = 1.01 * invT + (3119.94332798926) * invT2; + // reverse + phi_r = sc[3] * sc[18]; + Kc = exp(-g_RT[3] + g_RT[6] + g_RT[16] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[16]) + (h_RT[3] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[6] -= q; // O2 + wdot[16] -= q; // N + wdot[18] += q; // NO + // d()/d[O] + dqdci = -k_r * sc[18]; + J[189] += dqdci; // dwdot[O]/d[O] + J[192] -= dqdci; // dwdot[O2]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[O2] + dqdci = +k_f * sc[16]; + J[375] += dqdci; // dwdot[O]/d[O2] + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[388] -= dqdci; // dwdot[N]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[N] + dqdci = +k_f * sc[6]; + J[995] += dqdci; // dwdot[O]/d[N] + J[998] -= dqdci; // dwdot[O2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] += dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = -k_r * sc[3]; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 385: N + NO <=> N2 + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[16] * sc[18]; + k_f = 70300000 * exp(-0.0505 * logT - (122.471865690221) * invT); + dlnkfdT = -0.0505 * invT + (122.471865690221) * invT2; + // reverse + phi_r = sc[3] * sc[7]; + Kc = exp(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[16] + h_RT[18]) + (h_RT[3] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[7] += q; // N2 + wdot[16] -= q; // N + wdot[18] -= q; // NO + // d()/d[O] + dqdci = -k_r * sc[7]; + J[189] += dqdci; // dwdot[O]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] -= dqdci; // dwdot[NO]/d[O] + // d()/d[N2] + dqdci = -k_r * sc[3]; + J[437] += dqdci; // dwdot[O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[N] + dqdci = +k_f * sc[18]; + J[995] += dqdci; // dwdot[O]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] -= dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = +k_f * sc[16]; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 386: N + NO <=> N2 + O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[16] * sc[18]; + k_f = -65500000000 * exp(-1.0436 * logT - (750.301080881495) * invT); + dlnkfdT = -1.0436 * invT + (750.301080881495) * invT2; + // reverse + phi_r = sc[3] * sc[7]; + Kc = exp(-g_RT[3] - g_RT[7] + g_RT[16] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[16] + h_RT[18]) + (h_RT[3] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] += q; // O + wdot[7] += q; // N2 + wdot[16] -= q; // N + wdot[18] -= q; // NO + // d()/d[O] + dqdci = -k_r * sc[7]; + J[189] += dqdci; // dwdot[O]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[202] -= dqdci; // dwdot[N]/d[O] + J[204] -= dqdci; // dwdot[NO]/d[O] + // d()/d[N2] + dqdci = -k_r * sc[3]; + J[437] += dqdci; // dwdot[O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[450] -= dqdci; // dwdot[N]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + // d()/d[N] + dqdci = +k_f * sc[18]; + J[995] += dqdci; // dwdot[O]/d[N] + J[999] += dqdci; // dwdot[N2]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1010] -= dqdci; // dwdot[NO]/d[N] + // d()/d[NO] + dqdci = +k_f * sc[16]; + J[1119] += dqdci; // dwdot[O]/d[NO] + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1132] -= dqdci; // dwdot[N]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] += dqdT; // dwdot[O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 388: H + N2H4 <=> H2 + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[24]; + k_f = 0.276 * exp(2.56 * logT - (613.924332281758) * invT); + dlnkfdT = 2.56 * invT + (613.924332281758) * invT2; + // reverse + phi_r = sc[1] * sc[23]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[24]) + (h_RT[1] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[H2] + dqdci = -k_r * sc[23]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[85] += dqdci; // dwdot[N2H3]/d[H2] + J[86] -= dqdci; // dwdot[N2H4]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[24]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[147] += dqdci; // dwdot[N2H3]/d[H] + J[148] -= dqdci; // dwdot[N2H4]/d[H] + // d()/d[N2H3] + dqdci = -k_r * sc[1]; + J[1427] += dqdci; // dwdot[H2]/d[N2H3] + J[1428] -= dqdci; // dwdot[H]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[2]; + J[1489] += dqdci; // dwdot[H2]/d[N2H4] + J[1490] -= dqdci; // dwdot[H]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 389: N2H4 + O <=> N2H3 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[24]; + k_f = 450000 * exp(-(-639.085165571994) * invT); + dlnkfdT = (-639.085165571994) * invT2; + // reverse + phi_r = sc[4] * sc[23]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[24]) + (h_RT[4] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[O] + dqdci = +k_f * sc[24]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[209] += dqdci; // dwdot[N2H3]/d[O] + J[210] -= dqdci; // dwdot[N2H4]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[23]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[271] += dqdci; // dwdot[N2H3]/d[OH] + J[272] -= dqdci; // dwdot[N2H4]/d[OH] + // d()/d[N2H3] + dqdci = -k_r * sc[4]; + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1430] += dqdci; // dwdot[OH]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[3]; + J[1491] -= dqdci; // dwdot[O]/d[N2H4] + J[1492] += dqdci; // dwdot[OH]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 390: N2H4 + OH <=> H2O + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[24]; + k_f = 151 * exp(1.6491 * logT - (-756.817736703666) * invT); + dlnkfdT = 1.6491 * invT + (-756.817736703666) * invT2; + // reverse + phi_r = sc[5] * sc[23]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[24]) + (h_RT[5] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[OH] + dqdci = +k_f * sc[24]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[271] += dqdci; // dwdot[N2H3]/d[OH] + J[272] -= dqdci; // dwdot[N2H4]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[23]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[333] += dqdci; // dwdot[N2H3]/d[H2O] + J[334] -= dqdci; // dwdot[N2H4]/d[H2O] + // d()/d[N2H3] + dqdci = -k_r * sc[5]; + J[1430] -= dqdci; // dwdot[OH]/d[N2H3] + J[1431] += dqdci; // dwdot[H2O]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[4]; + J[1492] -= dqdci; // dwdot[OH]/d[N2H4] + J[1493] += dqdci; // dwdot[H2O]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 391: N2H4 + O2 <=> HO2 + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[24]; + k_f = 5050000 * exp(-(16153.2549723315) * invT); + dlnkfdT = (16153.2549723315) * invT2; + // reverse + phi_r = sc[10] * sc[23]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[24]) + (h_RT[10] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[O2] + dqdci = +k_f * sc[24]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[395] += dqdci; // dwdot[N2H3]/d[O2] + J[396] -= dqdci; // dwdot[N2H4]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[23]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[643] += dqdci; // dwdot[N2H3]/d[HO2] + J[644] -= dqdci; // dwdot[N2H4]/d[HO2] + // d()/d[N2H3] + dqdci = -k_r * sc[10]; + J[1432] -= dqdci; // dwdot[O2]/d[N2H3] + J[1436] += dqdci; // dwdot[HO2]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[6]; + J[1494] -= dqdci; // dwdot[O2]/d[N2H4] + J[1498] += dqdci; // dwdot[HO2]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 392: N2H4 + NH2 <=> N2H3 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[24]; + k_f = 3.8e-05 * exp(3.44 * logT - (-288.846366171909) * invT); + dlnkfdT = 3.44 * invT + (-288.846366171909) * invT2; + // reverse + phi_r = sc[11] * sc[23]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[24]) + (h_RT[11] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NH3] + dqdci = -k_r * sc[23]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[705] += dqdci; // dwdot[N2H3]/d[NH3] + J[706] -= dqdci; // dwdot[N2H4]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[24]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[767] += dqdci; // dwdot[N2H3]/d[NH2] + J[768] -= dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[N2H3] + dqdci = -k_r * sc[11]; + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1438] -= dqdci; // dwdot[NH2]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[12]; + J[1499] += dqdci; // dwdot[NH3]/d[N2H4] + J[1500] -= dqdci; // dwdot[NH2]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 393: N2H4 + NH <=> N2H3 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[24]; + k_f = 6.09e-05 * exp(3.61 * logT - (2922.60188032728) * invT); + dlnkfdT = 3.61 * invT + (2922.60188032728) * invT2; + // reverse + phi_r = sc[12] * sc[23]; + Kc = exp(-g_RT[12] + g_RT[15] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[24]) + (h_RT[12] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NH2] + dqdci = -k_r * sc[23]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[767] += dqdci; // dwdot[N2H3]/d[NH2] + J[768] -= dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[24]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[953] += dqdci; // dwdot[N2H3]/d[NH] + J[954] -= dqdci; // dwdot[N2H4]/d[NH] + // d()/d[N2H3] + dqdci = -k_r * sc[12]; + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1441] -= dqdci; // dwdot[NH]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[15]; + J[1500] += dqdci; // dwdot[NH2]/d[N2H4] + J[1503] -= dqdci; // dwdot[NH]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 394: N + N2H4 <=> N2H3 + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[16] * sc[24]; + k_f = 10000 * exp(1 * logT - (1006.43333160944) * invT); + dlnkfdT = 1 * invT + (1006.43333160944) * invT2; + // reverse + phi_r = sc[15] * sc[23]; + Kc = exp(-g_RT[15] + g_RT[16] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[16] + h_RT[24]) + (h_RT[15] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[15] += q; // NH + wdot[16] -= q; // N + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NH] + dqdci = -k_r * sc[23]; + J[945] += dqdci; // dwdot[NH]/d[NH] + J[946] -= dqdci; // dwdot[N]/d[NH] + J[953] += dqdci; // dwdot[N2H3]/d[NH] + J[954] -= dqdci; // dwdot[N2H4]/d[NH] + // d()/d[N] + dqdci = +k_f * sc[24]; + J[1007] += dqdci; // dwdot[NH]/d[N] + J[1008] -= dqdci; // dwdot[N]/d[N] + J[1015] += dqdci; // dwdot[N2H3]/d[N] + J[1016] -= dqdci; // dwdot[N2H4]/d[N] + // d()/d[N2H3] + dqdci = -k_r * sc[15]; + J[1441] += dqdci; // dwdot[NH]/d[N2H3] + J[1442] -= dqdci; // dwdot[N]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[16]; + J[1503] += dqdci; // dwdot[NH]/d[N2H4] + J[1504] -= dqdci; // dwdot[N]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3798] -= dqdT; // dwdot[N]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 395: N2H4 + NO <=> HNO + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[24]; + k_f = 6e-05 * exp(3.16 * logT - (15521.7180567466) * invT); + dlnkfdT = 3.16 * invT + (15521.7180567466) * invT2; + // reverse + phi_r = sc[17] * sc[23]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[24]) + (h_RT[17] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[HNO] + dqdci = -k_r * sc[23]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1077] += dqdci; // dwdot[N2H3]/d[HNO] + J[1078] -= dqdci; // dwdot[N2H4]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[24]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1139] += dqdci; // dwdot[N2H3]/d[NO] + J[1140] -= dqdci; // dwdot[N2H4]/d[NO] + // d()/d[N2H3] + dqdci = -k_r * sc[17]; + J[1443] += dqdci; // dwdot[HNO]/d[N2H3] + J[1444] -= dqdci; // dwdot[NO]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[18]; + J[1505] += dqdci; // dwdot[HNO]/d[N2H4] + J[1506] -= dqdci; // dwdot[NO]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 396: N2H4 + NO2 <=> HONO + N2H3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[24]; + k_f = 8.2e-05 * exp(3.13 * logT - (4458.49965902982) * invT); + dlnkfdT = 3.13 * invT + (4458.49965902982) * invT2; + // reverse + phi_r = sc[14] * sc[23]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[23] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[24]) + (h_RT[14] + h_RT[23])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[23] += q; // N2H3 + wdot[24] -= q; // N2H4 + // d()/d[NO2] + dqdci = +k_f * sc[24]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[829] += dqdci; // dwdot[N2H3]/d[NO2] + J[830] -= dqdci; // dwdot[N2H4]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[23]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[891] += dqdci; // dwdot[N2H3]/d[HONO] + J[892] -= dqdci; // dwdot[N2H4]/d[HONO] + // d()/d[N2H3] + dqdci = -k_r * sc[14]; + J[1439] -= dqdci; // dwdot[NO2]/d[N2H3] + J[1440] += dqdci; // dwdot[HONO]/d[N2H3] + J[1449] += dqdci; // dwdot[N2H3]/d[N2H3] + J[1450] -= dqdci; // dwdot[N2H4]/d[N2H3] + // d()/d[N2H4] + dqdci = +k_f * sc[13]; + J[1501] -= dqdci; // dwdot[NO2]/d[N2H4] + J[1502] += dqdci; // dwdot[HONO]/d[N2H4] + J[1511] += dqdci; // dwdot[N2H3]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3805] += dqdT; // dwdot[N2H3]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 397: N2H4 + O <=> H2O + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[24]; + k_f = 290000 * exp(-(-639.085165571994) * invT); + dlnkfdT = (-639.085165571994) * invT2; + // reverse + phi_r = sc[5] * sc[22]; + Kc = exp(g_RT[3] - g_RT[5] - g_RT[22] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[24]) + (h_RT[5] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[5] += q; // H2O + wdot[22] += q; // N2H2 + wdot[24] -= q; // N2H4 + // d()/d[O] + dqdci = +k_f * sc[24]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[191] += dqdci; // dwdot[H2O]/d[O] + J[208] += dqdci; // dwdot[N2H2]/d[O] + J[210] -= dqdci; // dwdot[N2H4]/d[O] + // d()/d[H2O] + dqdci = -k_r * sc[22]; + J[313] -= dqdci; // dwdot[O]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[332] += dqdci; // dwdot[N2H2]/d[H2O] + J[334] -= dqdci; // dwdot[N2H4]/d[H2O] + // d()/d[N2H2] + dqdci = -k_r * sc[5]; + J[1367] -= dqdci; // dwdot[O]/d[N2H2] + J[1369] += dqdci; // dwdot[H2O]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1388] -= dqdci; // dwdot[N2H4]/d[N2H2] + // d()/d[N2H4] + dqdci = +k_f * sc[3]; + J[1491] -= dqdci; // dwdot[O]/d[N2H4] + J[1493] += dqdci; // dwdot[H2O]/d[N2H4] + J[1510] += dqdci; // dwdot[N2H2]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 398: H + N2H4 <=> NH2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[24]; + k_f = 2400 * exp(-(1559.97166399463) * invT); + dlnkfdT = (1559.97166399463) * invT2; + // reverse + phi_r = sc[11] * sc[12]; + Kc = exp(g_RT[2] - g_RT[11] - g_RT[12] + g_RT[24]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[24]) + (h_RT[11] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[11] += q; // NH3 + wdot[12] += q; // NH2 + wdot[24] -= q; // N2H4 + // d()/d[H] + dqdci = +k_f * sc[24]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[135] += dqdci; // dwdot[NH3]/d[H] + J[136] += dqdci; // dwdot[NH2]/d[H] + J[148] -= dqdci; // dwdot[N2H4]/d[H] + // d()/d[NH3] + dqdci = -k_r * sc[12]; + J[684] -= dqdci; // dwdot[H]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[706] -= dqdci; // dwdot[N2H4]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[11]; + J[746] -= dqdci; // dwdot[H]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[768] -= dqdci; // dwdot[N2H4]/d[NH2] + // d()/d[N2H4] + dqdci = +k_f * sc[2]; + J[1490] -= dqdci; // dwdot[H]/d[N2H4] + J[1499] += dqdci; // dwdot[NH3]/d[N2H4] + J[1500] += dqdci; // dwdot[NH2]/d[N2H4] + J[1512] -= dqdci; // dwdot[N2H4]/d[N2H4] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3806] -= dqdT; // dwdot[N2H4]/dT + + // reaction 401: H + N2H3 <=> H2 + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[23]; + k_f = 0.007476 * exp(2.796 * logT - (2355.05399596609) * invT); + dlnkfdT = 2.796 * invT + (2355.05399596609) * invT2; + // reverse + phi_r = sc[1] * sc[22]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[23]) + (h_RT[1] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[H2] + dqdci = -k_r * sc[22]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[84] += dqdci; // dwdot[N2H2]/d[H2] + J[85] -= dqdci; // dwdot[N2H3]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[23]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[146] += dqdci; // dwdot[N2H2]/d[H] + J[147] -= dqdci; // dwdot[N2H3]/d[H] + // d()/d[N2H2] + dqdci = -k_r * sc[1]; + J[1365] += dqdci; // dwdot[H2]/d[N2H2] + J[1366] -= dqdci; // dwdot[H]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[2]; + J[1427] += dqdci; // dwdot[H2]/d[N2H3] + J[1428] -= dqdci; // dwdot[H]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 402: N2H3 + O <=> N2H2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[23]; + k_f = 170 * exp(1.5 * logT - (-325.077966109849) * invT); + dlnkfdT = 1.5 * invT + (-325.077966109849) * invT2; + // reverse + phi_r = sc[4] * sc[22]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[23]) + (h_RT[4] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[O] + dqdci = +k_f * sc[23]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[208] += dqdci; // dwdot[N2H2]/d[O] + J[209] -= dqdci; // dwdot[N2H3]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[22]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[270] += dqdci; // dwdot[N2H2]/d[OH] + J[271] -= dqdci; // dwdot[N2H3]/d[OH] + // d()/d[N2H2] + dqdci = -k_r * sc[4]; + J[1367] -= dqdci; // dwdot[O]/d[N2H2] + J[1368] += dqdci; // dwdot[OH]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[3]; + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1430] += dqdci; // dwdot[OH]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 403: N2H3 + OH <=> H2O + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[23]; + k_f = 1.2 * exp(2 * logT - (-599.834265639226) * invT); + dlnkfdT = 2 * invT + (-599.834265639226) * invT2; + // reverse + phi_r = sc[5] * sc[22]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[23]) + (h_RT[5] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[OH] + dqdci = +k_f * sc[23]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[270] += dqdci; // dwdot[N2H2]/d[OH] + J[271] -= dqdci; // dwdot[N2H3]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[22]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[332] += dqdci; // dwdot[N2H2]/d[H2O] + J[333] -= dqdci; // dwdot[N2H3]/d[H2O] + // d()/d[N2H2] + dqdci = -k_r * sc[5]; + J[1368] -= dqdci; // dwdot[OH]/d[N2H2] + J[1369] += dqdci; // dwdot[H2O]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[4]; + J[1430] -= dqdci; // dwdot[OH]/d[N2H3] + J[1431] += dqdci; // dwdot[H2O]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 404: HO2 + N2H3 <=> H2O2 + N2H2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[23]; + k_f = 0.028 * exp(2.69 * logT - (-805.146665287552) * invT); + dlnkfdT = 2.69 * invT + (-805.146665287552) * invT2; + // reverse + phi_r = sc[9] * sc[22]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[23]) + (h_RT[9] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[H2O2] + dqdci = -k_r * sc[22]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[580] += dqdci; // dwdot[N2H2]/d[H2O2] + J[581] -= dqdci; // dwdot[N2H3]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[23]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[642] += dqdci; // dwdot[N2H2]/d[HO2] + J[643] -= dqdci; // dwdot[N2H3]/d[HO2] + // d()/d[N2H2] + dqdci = -k_r * sc[9]; + J[1373] += dqdci; // dwdot[H2O2]/d[N2H2] + J[1374] -= dqdci; // dwdot[HO2]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[10]; + J[1435] += dqdci; // dwdot[H2O2]/d[N2H3] + J[1436] -= dqdci; // dwdot[HO2]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 405: N2H3 + NH <=> N2H2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[23]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[12] * sc[22]; + Kc = exp(-g_RT[12] + g_RT[15] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[23]) + (h_RT[12] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[NH2] + dqdci = -k_r * sc[22]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[23]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[952] += dqdci; // dwdot[N2H2]/d[NH] + J[953] -= dqdci; // dwdot[N2H3]/d[NH] + // d()/d[N2H2] + dqdci = -k_r * sc[12]; + J[1376] += dqdci; // dwdot[NH2]/d[N2H2] + J[1379] -= dqdci; // dwdot[NH]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[15]; + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1441] -= dqdci; // dwdot[NH]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 406: N2H3 + NH2 <=> N2H2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[23]; + k_f = 6.08e-07 * exp(3.574 * logT - (598.827832307616) * invT); + dlnkfdT = 3.574 * invT + (598.827832307616) * invT2; + // reverse + phi_r = sc[11] * sc[22]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[22] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[23]) + (h_RT[11] + h_RT[22])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[22] += q; // N2H2 + wdot[23] -= q; // N2H3 + // d()/d[NH3] + dqdci = -k_r * sc[22]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[704] += dqdci; // dwdot[N2H2]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[23]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[766] += dqdci; // dwdot[N2H2]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[N2H2] + dqdci = -k_r * sc[11]; + J[1375] += dqdci; // dwdot[NH3]/d[N2H2] + J[1376] -= dqdci; // dwdot[NH2]/d[N2H2] + J[1386] += dqdci; // dwdot[N2H2]/d[N2H2] + J[1387] -= dqdci; // dwdot[N2H3]/d[N2H2] + // d()/d[N2H3] + dqdci = +k_f * sc[12]; + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1438] -= dqdci; // dwdot[NH2]/d[N2H3] + J[1448] += dqdci; // dwdot[N2H2]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3804] += dqdT; // dwdot[N2H2]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 407: H + N2H3 <=> NH + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[23]; + k_f = 100000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[11] * sc[15]; + Kc = exp(g_RT[2] - g_RT[11] - g_RT[15] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[23]) + (h_RT[11] + h_RT[15])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[11] += q; // NH3 + wdot[15] += q; // NH + wdot[23] -= q; // N2H3 + // d()/d[H] + dqdci = +k_f * sc[23]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[135] += dqdci; // dwdot[NH3]/d[H] + J[139] += dqdci; // dwdot[NH]/d[H] + J[147] -= dqdci; // dwdot[N2H3]/d[H] + // d()/d[NH3] + dqdci = -k_r * sc[15]; + J[684] -= dqdci; // dwdot[H]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[697] += dqdci; // dwdot[NH]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[NH] + dqdci = -k_r * sc[11]; + J[932] -= dqdci; // dwdot[H]/d[NH] + J[941] += dqdci; // dwdot[NH3]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[953] -= dqdci; // dwdot[N2H3]/d[NH] + // d()/d[N2H3] + dqdci = +k_f * sc[2]; + J[1428] -= dqdci; // dwdot[H]/d[N2H3] + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1441] += dqdci; // dwdot[NH]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 408: N2H3 + O <=> HNO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[23]; + k_f = 30000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[12] * sc[17]; + Kc = exp(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[23]) + (h_RT[12] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[12] += q; // NH2 + wdot[17] += q; // HNO + wdot[23] -= q; // N2H3 + // d()/d[O] + dqdci = +k_f * sc[23]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] += dqdci; // dwdot[NH2]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + J[209] -= dqdci; // dwdot[N2H3]/d[O] + // d()/d[NH2] + dqdci = -k_r * sc[17]; + J[747] -= dqdci; // dwdot[O]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + J[767] -= dqdci; // dwdot[N2H3]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[12]; + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1066] += dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1077] -= dqdci; // dwdot[N2H3]/d[HNO] + // d()/d[N2H3] + dqdci = +k_f * sc[3]; + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1443] += dqdci; // dwdot[HNO]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 409: N2H3 + O => H + NH2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[23]; + k_f = 30000000; + dlnkfdT = 0.0; + // rate of progress + q = k_f * phi_f; + dqdT = dlnkfdT * k_f * phi_f; + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[12] += q; // NH2 + wdot[18] += q; // NO + wdot[23] -= q; // N2H3 + // d()/d[O] + dqdci = +k_f * sc[23]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[198] += dqdci; // dwdot[NH2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + J[209] -= dqdci; // dwdot[N2H3]/d[O] + // d()/d[N2H3] + dqdci = +k_f * sc[3]; + J[1428] += dqdci; // dwdot[H]/d[N2H3] + J[1429] -= dqdci; // dwdot[O]/d[N2H3] + J[1438] += dqdci; // dwdot[NH2]/d[N2H3] + J[1444] += dqdci; // dwdot[NO]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 410: N2H3 + OH <=> HNO + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[23]; + k_f = 1000000 * exp(-(7548.2499870708) * invT); + dlnkfdT = (7548.2499870708) * invT2; + // reverse + phi_r = sc[11] * sc[17]; + Kc = exp(g_RT[4] - g_RT[11] - g_RT[17] + g_RT[23]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[23]) + (h_RT[11] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[11] += q; // NH3 + wdot[17] += q; // HNO + wdot[23] -= q; // N2H3 + // d()/d[OH] + dqdci = +k_f * sc[23]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[259] += dqdci; // dwdot[NH3]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[271] -= dqdci; // dwdot[N2H3]/d[OH] + // d()/d[NH3] + dqdci = -k_r * sc[17]; + J[686] -= dqdci; // dwdot[OH]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[699] += dqdci; // dwdot[HNO]/d[NH3] + J[705] -= dqdci; // dwdot[N2H3]/d[NH3] + // d()/d[HNO] + dqdci = -k_r * sc[11]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1065] += dqdci; // dwdot[NH3]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1077] -= dqdci; // dwdot[N2H3]/d[HNO] + // d()/d[N2H3] + dqdci = +k_f * sc[4]; + J[1430] -= dqdci; // dwdot[OH]/d[N2H3] + J[1437] += dqdci; // dwdot[NH3]/d[N2H3] + J[1443] += dqdci; // dwdot[HNO]/d[N2H3] + J[1449] -= dqdci; // dwdot[N2H3]/d[N2H3] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3805] -= dqdT; // dwdot[N2H3]/dT + + // reaction 412: H + N2H2 <=> H2 + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[22]; + k_f = 434 * exp(1.76 * logT - (1378.81366430493) * invT); + dlnkfdT = 1.76 * invT + (1378.81366430493) * invT2; + // reverse + phi_r = sc[1] * sc[20]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[22]) + (h_RT[1] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[H2] + dqdci = -k_r * sc[20]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[82] += dqdci; // dwdot[NNH]/d[H2] + J[84] -= dqdci; // dwdot[N2H2]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[22]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[144] += dqdci; // dwdot[NNH]/d[H] + J[146] -= dqdci; // dwdot[N2H2]/d[H] + // d()/d[NNH] + dqdci = -k_r * sc[1]; + J[1241] += dqdci; // dwdot[H2]/d[NNH] + J[1242] -= dqdci; // dwdot[H]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[2]; + J[1365] += dqdci; // dwdot[H2]/d[N2H2] + J[1366] -= dqdci; // dwdot[H]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 413: N2H2 + O <=> NNH + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[22]; + k_f = 111 * exp(1.62 * logT - (404.996824106291) * invT); + dlnkfdT = 1.62 * invT + (404.996824106291) * invT2; + // reverse + phi_r = sc[4] * sc[20]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[22]) + (h_RT[4] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[O] + dqdci = +k_f * sc[22]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[206] += dqdci; // dwdot[NNH]/d[O] + J[208] -= dqdci; // dwdot[N2H2]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[20]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[268] += dqdci; // dwdot[NNH]/d[OH] + J[270] -= dqdci; // dwdot[N2H2]/d[OH] + // d()/d[NNH] + dqdci = -k_r * sc[4]; + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1244] += dqdci; // dwdot[OH]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[3]; + J[1367] -= dqdci; // dwdot[O]/d[N2H2] + J[1368] += dqdci; // dwdot[OH]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 414: N2H2 + OH <=> H2O + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[22]; + k_f = 0.00674 * exp(2.8 * logT - (-255.130849562993) * invT); + dlnkfdT = 2.8 * invT + (-255.130849562993) * invT2; + // reverse + phi_r = sc[5] * sc[20]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[22]) + (h_RT[5] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[OH] + dqdci = +k_f * sc[22]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[268] += dqdci; // dwdot[NNH]/d[OH] + J[270] -= dqdci; // dwdot[N2H2]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[20]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[330] += dqdci; // dwdot[NNH]/d[H2O] + J[332] -= dqdci; // dwdot[N2H2]/d[H2O] + // d()/d[NNH] + dqdci = -k_r * sc[5]; + J[1244] -= dqdci; // dwdot[OH]/d[NNH] + J[1245] += dqdci; // dwdot[H2O]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[4]; + J[1368] -= dqdci; // dwdot[OH]/d[N2H2] + J[1369] += dqdci; // dwdot[H2O]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 415: N2H2 + NH <=> NH2 + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[22]; + k_f = 2.4 * exp(2 * logT - (-599.834265639226) * invT); + dlnkfdT = 2 * invT + (-599.834265639226) * invT2; + // reverse + phi_r = sc[12] * sc[20]; + Kc = exp(-g_RT[12] + g_RT[15] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[22]) + (h_RT[12] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[NH2] + dqdci = -k_r * sc[20]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[764] += dqdci; // dwdot[NNH]/d[NH2] + J[766] -= dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[22]; + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[950] += dqdci; // dwdot[NNH]/d[NH] + J[952] -= dqdci; // dwdot[N2H2]/d[NH] + // d()/d[NNH] + dqdci = -k_r * sc[12]; + J[1252] += dqdci; // dwdot[NH2]/d[NNH] + J[1255] -= dqdci; // dwdot[NH]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[15]; + J[1376] += dqdci; // dwdot[NH2]/d[N2H2] + J[1379] -= dqdci; // dwdot[NH]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 416: N2H2 + NH2 <=> NH3 + NNH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[22]; + k_f = 0.271 * exp(2.226 * logT - (-518.313165778861) * invT); + dlnkfdT = 2.226 * invT + (-518.313165778861) * invT2; + // reverse + phi_r = sc[11] * sc[20]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[20] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[22]) + (h_RT[11] + h_RT[20])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[20] += q; // NNH + wdot[22] -= q; // N2H2 + // d()/d[NH3] + dqdci = -k_r * sc[20]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[702] += dqdci; // dwdot[NNH]/d[NH3] + J[704] -= dqdci; // dwdot[N2H2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[22]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[764] += dqdci; // dwdot[NNH]/d[NH2] + J[766] -= dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NNH] + dqdci = -k_r * sc[11]; + J[1251] += dqdci; // dwdot[NH3]/d[NNH] + J[1252] -= dqdci; // dwdot[NH2]/d[NNH] + J[1260] += dqdci; // dwdot[NNH]/d[NNH] + J[1262] -= dqdci; // dwdot[N2H2]/d[NNH] + // d()/d[N2H2] + dqdci = +k_f * sc[12]; + J[1375] += dqdci; // dwdot[NH3]/d[N2H2] + J[1376] -= dqdci; // dwdot[NH2]/d[N2H2] + J[1384] += dqdci; // dwdot[NNH]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3802] += dqdT; // dwdot[NNH]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 417: N2H2 + NO <=> N2O + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[22]; + k_f = 4000000 * exp(-(5999.34908972387) * invT); + dlnkfdT = (5999.34908972387) * invT2; + // reverse + phi_r = sc[12] * sc[21]; + Kc = exp(-g_RT[12] + g_RT[18] - g_RT[21] + g_RT[22]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[22]) + (h_RT[12] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[18] -= q; // NO + wdot[21] += q; // N2O + wdot[22] -= q; // N2H2 + // d()/d[NH2] + dqdci = -k_r * sc[21]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + J[765] += dqdci; // dwdot[N2O]/d[NH2] + J[766] -= dqdci; // dwdot[N2H2]/d[NH2] + // d()/d[NO] + dqdci = +k_f * sc[22]; + J[1128] += dqdci; // dwdot[NH2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1137] += dqdci; // dwdot[N2O]/d[NO] + J[1138] -= dqdci; // dwdot[N2H2]/d[NO] + // d()/d[N2O] + dqdci = -k_r * sc[12]; + J[1314] += dqdci; // dwdot[NH2]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + J[1324] -= dqdci; // dwdot[N2H2]/d[N2O] + // d()/d[N2H2] + dqdci = +k_f * sc[18]; + J[1376] += dqdci; // dwdot[NH2]/d[N2H2] + J[1382] -= dqdci; // dwdot[NO]/d[N2H2] + J[1385] += dqdci; // dwdot[N2O]/d[N2H2] + J[1386] -= dqdci; // dwdot[N2H2]/d[N2H2] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + J[3804] -= dqdT; // dwdot[N2H2]/dT + + // reaction 418: NNH <=> H + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[20]; + k_f = 300000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[2] * sc[7]; + Kc = refC * exp(-g_RT[2] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[20]) + (h_RT[2] + h_RT[7]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[H] + dqdci = -k_r * sc[7]; + J[126] += dqdci; // dwdot[H]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[144] -= dqdci; // dwdot[NNH]/d[H] + // d()/d[N2] + dqdci = -k_r * sc[2]; + J[436] += dqdci; // dwdot[H]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f; + J[1242] += dqdci; // dwdot[H]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 419: NNH + O <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[20]; + k_f = 12000000 * exp(0.145 * logT - (-109.198016479624) * invT); + dlnkfdT = 0.145 * invT + (-109.198016479624) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[20]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[O] + dqdci = +k_f * sc[20]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[206] -= dqdci; // dwdot[NNH]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[268] -= dqdci; // dwdot[NNH]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[437] -= dqdci; // dwdot[O]/d[N2] + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f * sc[3]; + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1244] += dqdci; // dwdot[OH]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 420: NNH + O2 <=> HO2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[20]; + k_f = 560000000 * exp(-0.385 * logT - (-6.54181665546136) * invT); + dlnkfdT = -0.385 * invT + (-6.54181665546136) * invT2; + // reverse + phi_r = sc[7] * sc[10]; + Kc = exp(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[20]) + (h_RT[7] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[7] += q; // N2 + wdot[10] += q; // HO2 + wdot[20] -= q; // NNH + // d()/d[O2] + dqdci = +k_f * sc[20]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[379] += dqdci; // dwdot[N2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[392] -= dqdci; // dwdot[NNH]/d[O2] + // d()/d[N2] + dqdci = -k_r * sc[10]; + J[440] -= dqdci; // dwdot[O2]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[444] += dqdci; // dwdot[HO2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[HO2] + dqdci = -k_r * sc[7]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[627] += dqdci; // dwdot[N2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[640] -= dqdci; // dwdot[NNH]/d[HO2] + // d()/d[NNH] + dqdci = +k_f * sc[6]; + J[1246] -= dqdci; // dwdot[O2]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1250] += dqdci; // dwdot[HO2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 421: HO2 + NNH <=> H2O2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[20]; + k_f = 0.014 * exp(2.69 * logT - (-804.915185621281) * invT); + dlnkfdT = 2.69 * invT + (-804.915185621281) * invT2; + // reverse + phi_r = sc[7] * sc[9]; + Kc = exp(-g_RT[7] - g_RT[9] + g_RT[10] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[20]) + (h_RT[7] + h_RT[9])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[9]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[443] += dqdci; // dwdot[H2O2]/d[N2] + J[444] -= dqdci; // dwdot[HO2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[H2O2] + dqdci = -k_r * sc[7]; + J[565] += dqdci; // dwdot[N2]/d[H2O2] + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[578] -= dqdci; // dwdot[NNH]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[20]; + J[627] += dqdci; // dwdot[N2]/d[HO2] + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[640] -= dqdci; // dwdot[NNH]/d[HO2] + // d()/d[NNH] + dqdci = +k_f * sc[10]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1249] += dqdci; // dwdot[H2O2]/d[NNH] + J[1250] -= dqdci; // dwdot[HO2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 422: NH + NNH <=> N2 + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[15] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[7] * sc[12]; + Kc = exp(-g_RT[7] - g_RT[12] + g_RT[15] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[15] + h_RT[20]) + (h_RT[7] + h_RT[12])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[12] += q; // NH2 + wdot[15] -= q; // NH + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[12]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[446] += dqdci; // dwdot[NH2]/d[N2] + J[449] -= dqdci; // dwdot[NH]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NH2] + dqdci = -k_r * sc[7]; + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[759] -= dqdci; // dwdot[NH]/d[NH2] + J[764] -= dqdci; // dwdot[NNH]/d[NH2] + // d()/d[NH] + dqdci = +k_f * sc[20]; + J[937] += dqdci; // dwdot[N2]/d[NH] + J[942] += dqdci; // dwdot[NH2]/d[NH] + J[945] -= dqdci; // dwdot[NH]/d[NH] + J[950] -= dqdci; // dwdot[NNH]/d[NH] + // d()/d[NNH] + dqdci = +k_f * sc[15]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1252] += dqdci; // dwdot[NH2]/d[NNH] + J[1255] -= dqdci; // dwdot[NH]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3797] -= dqdT; // dwdot[NH]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 423: H + NNH <=> H2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[20]; + k_f = 100000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[1] * sc[7]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[20]) + (h_RT[1] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[H2] + dqdci = -k_r * sc[7]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[69] += dqdci; // dwdot[N2]/d[H2] + J[82] -= dqdci; // dwdot[NNH]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[20]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[144] -= dqdci; // dwdot[NNH]/d[H] + // d()/d[N2] + dqdci = -k_r * sc[1]; + J[435] += dqdci; // dwdot[H2]/d[N2] + J[436] -= dqdci; // dwdot[H]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f * sc[2]; + J[1241] += dqdci; // dwdot[H2]/d[NNH] + J[1242] -= dqdci; // dwdot[H]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 424: NNH + OH <=> H2O + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[5] * sc[7]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[20]) + (h_RT[5] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[7] += q; // N2 + wdot[20] -= q; // NNH + // d()/d[OH] + dqdci = +k_f * sc[20]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[268] -= dqdci; // dwdot[NNH]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[7]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[317] += dqdci; // dwdot[N2]/d[H2O] + J[330] -= dqdci; // dwdot[NNH]/d[H2O] + // d()/d[N2] + dqdci = -k_r * sc[5]; + J[438] -= dqdci; // dwdot[OH]/d[N2] + J[439] += dqdci; // dwdot[H2O]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NNH] + dqdci = +k_f * sc[4]; + J[1244] -= dqdci; // dwdot[OH]/d[NNH] + J[1245] += dqdci; // dwdot[H2O]/d[NNH] + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 425: NNH + NO <=> HNO + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[7] * sc[17]; + Kc = exp(-g_RT[7] - g_RT[17] + g_RT[18] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[20]) + (h_RT[7] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[17]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[451] += dqdci; // dwdot[HNO]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[HNO] + dqdci = -k_r * sc[7]; + J[1061] += dqdci; // dwdot[N2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1074] -= dqdci; // dwdot[NNH]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[20]; + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1136] -= dqdci; // dwdot[NNH]/d[NO] + // d()/d[NNH] + dqdci = +k_f * sc[18]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1257] += dqdci; // dwdot[HNO]/d[NNH] + J[1258] -= dqdci; // dwdot[NO]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 426: NH2 + NNH <=> N2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[20]; + k_f = 50000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[7] * sc[11]; + Kc = exp(-g_RT[7] - g_RT[11] + g_RT[12] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[20]) + (h_RT[7] + h_RT[11])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[20] -= q; // NNH + // d()/d[N2] + dqdci = -k_r * sc[11]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[445] += dqdci; // dwdot[NH3]/d[N2] + J[446] -= dqdci; // dwdot[NH2]/d[N2] + J[454] -= dqdci; // dwdot[NNH]/d[N2] + // d()/d[NH3] + dqdci = -k_r * sc[7]; + J[689] += dqdci; // dwdot[N2]/d[NH3] + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[702] -= dqdci; // dwdot[NNH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[20]; + J[751] += dqdci; // dwdot[N2]/d[NH2] + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[764] -= dqdci; // dwdot[NNH]/d[NH2] + // d()/d[NNH] + dqdci = +k_f * sc[12]; + J[1247] += dqdci; // dwdot[N2]/d[NNH] + J[1251] += dqdci; // dwdot[NH3]/d[NNH] + J[1252] -= dqdci; // dwdot[NH2]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 427: NNH + O <=> NH + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[20]; + k_f = 780000 * exp(0.381 * logT - (-205.81561631413) * invT); + dlnkfdT = 0.381 * invT + (-205.81561631413) * invT2; + // reverse + phi_r = sc[15] * sc[18]; + Kc = exp(g_RT[3] - g_RT[15] - g_RT[18] + g_RT[20]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[20]) + (h_RT[15] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[15] += q; // NH + wdot[18] += q; // NO + wdot[20] -= q; // NNH + // d()/d[O] + dqdci = +k_f * sc[20]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[201] += dqdci; // dwdot[NH]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + J[206] -= dqdci; // dwdot[NNH]/d[O] + // d()/d[NH] + dqdci = -k_r * sc[18]; + J[933] -= dqdci; // dwdot[O]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[948] += dqdci; // dwdot[NO]/d[NH] + J[950] -= dqdci; // dwdot[NNH]/d[NH] + // d()/d[NO] + dqdci = -k_r * sc[15]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1131] += dqdci; // dwdot[NH]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1136] -= dqdci; // dwdot[NNH]/d[NO] + // d()/d[NNH] + dqdci = +k_f * sc[3]; + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1255] += dqdci; // dwdot[NH]/d[NNH] + J[1258] += dqdci; // dwdot[NO]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + + // reaction 428: NNH + O <=> H + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[20]; + k_f = 190000000 * exp(-0.274 * logT - (-11.0707666477038) * invT); + dlnkfdT = -0.274 * invT + (-11.0707666477038) * invT2; + // reverse + phi_r = sc[2] * sc[21]; + Kc = exp(-g_RT[2] + g_RT[3] + g_RT[20] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[20]) + (h_RT[2] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[3] -= q; // O + wdot[20] -= q; // NNH + wdot[21] += q; // N2O + // d()/d[H] + dqdci = -k_r * sc[21]; + J[126] += dqdci; // dwdot[H]/d[H] + J[127] -= dqdci; // dwdot[O]/d[H] + J[144] -= dqdci; // dwdot[NNH]/d[H] + J[145] += dqdci; // dwdot[N2O]/d[H] + // d()/d[O] + dqdci = +k_f * sc[20]; + J[188] += dqdci; // dwdot[H]/d[O] + J[189] -= dqdci; // dwdot[O]/d[O] + J[206] -= dqdci; // dwdot[NNH]/d[O] + J[207] += dqdci; // dwdot[N2O]/d[O] + // d()/d[NNH] + dqdci = +k_f * sc[3]; + J[1242] += dqdci; // dwdot[H]/d[NNH] + J[1243] -= dqdci; // dwdot[O]/d[NNH] + J[1260] -= dqdci; // dwdot[NNH]/d[NNH] + J[1261] += dqdci; // dwdot[N2O]/d[NNH] + // d()/d[N2O] + dqdci = -k_r * sc[2]; + J[1304] += dqdci; // dwdot[H]/d[N2O] + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1322] -= dqdci; // dwdot[NNH]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3802] -= dqdT; // dwdot[NNH]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 430: HO2 + NO <=> NO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[18]; + k_f = 2100000 * exp(-(-250.098682904946) * invT); + dlnkfdT = (-250.098682904946) * invT2; + // reverse + phi_r = sc[4] * sc[13]; + Kc = exp(-g_RT[4] + g_RT[10] - g_RT[13] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[18]) + (h_RT[4] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[10] -= q; // HO2 + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + // d()/d[OH] + dqdci = -k_r * sc[13]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[258] -= dqdci; // dwdot[HO2]/d[OH] + J[261] += dqdci; // dwdot[NO2]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + // d()/d[HO2] + dqdci = +k_f * sc[18]; + J[624] += dqdci; // dwdot[OH]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[633] += dqdci; // dwdot[NO2]/d[HO2] + J[638] -= dqdci; // dwdot[NO]/d[HO2] + // d()/d[NO2] + dqdci = -k_r * sc[4]; + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[816] -= dqdci; // dwdot[HO2]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[10]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1126] -= dqdci; // dwdot[HO2]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 432: H + NO2 <=> NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[13]; + k_f = 230000 * exp(0.84 * logT - (-532.403232421393) * invT); + dlnkfdT = 0.84 * invT + (-532.403232421393) * invT2; + // reverse + phi_r = sc[4] * sc[18]; + Kc = exp(g_RT[2] - g_RT[4] + g_RT[13] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[13]) + (h_RT[4] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + // d()/d[H] + dqdci = +k_f * sc[13]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[137] -= dqdci; // dwdot[NO2]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[18]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] -= dqdci; // dwdot[NO2]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[NO2] + dqdci = +k_f * sc[2]; + J[808] -= dqdci; // dwdot[H]/d[NO2] + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[4]; + J[1118] -= dqdci; // dwdot[H]/d[NO] + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 433: NO2 + O <=> NO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[13]; + k_f = 5180000000 * exp(-1.035 * logT - (27.1693722901289) * invT); + dlnkfdT = -1.035 * invT + (27.1693722901289) * invT2; + // reverse + phi_r = sc[6] * sc[18]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[13]) + (h_RT[6] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + // d()/d[O] + dqdci = +k_f * sc[13]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[199] -= dqdci; // dwdot[NO2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[18]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[385] -= dqdci; // dwdot[NO2]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[NO2] + dqdci = +k_f * sc[3]; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[6]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1122] += dqdci; // dwdot[O2]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 434: NO2 + O <=> NO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[13]; + k_f = 84800000000 * exp(-0.861 * logT - (6121.17784451519) * invT); + dlnkfdT = -0.861 * invT + (6121.17784451519) * invT2; + // reverse + phi_r = sc[6] * sc[18]; + Kc = exp(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[13]) + (h_RT[6] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + // d()/d[O] + dqdci = +k_f * sc[13]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[199] -= dqdci; // dwdot[NO2]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[18]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[385] -= dqdci; // dwdot[NO2]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[NO2] + dqdci = +k_f * sc[3]; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[6]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1122] += dqdci; // dwdot[O2]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 435: 2 NO2 <=> 2 NO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[13] * sc[13]); + k_f = 4500000 * exp(-(13888.2767595445) * invT); + dlnkfdT = (13888.2767595445) * invT2; + // reverse + phi_r = sc[6] * (sc[18] * sc[18]); + Kc = refC * exp(-g_RT[6] + 2.000000 * g_RT[13] - 2.000000 * g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[13]) + (h_RT[6] + 2.000000 * h_RT[18]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[13] -= 2 * q; // NO2 + wdot[18] += 2 * q; // NO + // d()/d[O2] + dqdci = -k_r * sc[18] * sc[18]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[385] += -2 * dqdci; // dwdot[NO2]/d[O2] + J[390] += 2 * dqdci; // dwdot[NO]/d[O2] + // d()/d[NO2] + dqdci = +k_f * 2.000000 * sc[13]; + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[819] += -2 * dqdci; // dwdot[NO2]/d[NO2] + J[824] += 2 * dqdci; // dwdot[NO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[6] * 2.000000 * sc[18]; + J[1122] += dqdci; // dwdot[O2]/d[NO] + J[1129] += -2 * dqdci; // dwdot[NO2]/d[NO] + J[1134] += 2 * dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3795] += -2 * dqdT; // dwdot[NO2]/dT + J[3800] += 2 * dqdT; // dwdot[NO]/dT + + // reaction 436: H2 + NO2 <=> H + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[1] * sc[13]; + k_f = 1.155e-06 * exp(3.886 * logT - (13073.5689776066) * invT); + dlnkfdT = 3.886 * invT + (13073.5689776066) * invT2; + // reverse + phi_r = sc[2] * sc[14]; + Kc = exp(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[1] + h_RT[13]) + (h_RT[2] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] -= q; // H2 + wdot[2] += q; // H + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[H2] + dqdci = +k_f * sc[13]; + J[63] -= dqdci; // dwdot[H2]/d[H2] + J[64] += dqdci; // dwdot[H]/d[H2] + J[75] -= dqdci; // dwdot[NO2]/d[H2] + J[76] += dqdci; // dwdot[HONO]/d[H2] + // d()/d[H] + dqdci = -k_r * sc[14]; + J[125] -= dqdci; // dwdot[H2]/d[H] + J[126] += dqdci; // dwdot[H]/d[H] + J[137] -= dqdci; // dwdot[NO2]/d[H] + J[138] += dqdci; // dwdot[HONO]/d[H] + // d()/d[NO2] + dqdci = +k_f * sc[1]; + J[807] -= dqdci; // dwdot[H2]/d[NO2] + J[808] += dqdci; // dwdot[H]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[2]; + J[869] -= dqdci; // dwdot[H2]/d[HONO] + J[870] += dqdci; // dwdot[H]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3783] -= dqdT; // dwdot[H2]/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 437: HO2 + NO2 <=> HONO + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[13]; + k_f = 1.9e-06 * exp(3.32 * logT - (1531.79153070957) * invT); + dlnkfdT = 3.32 * invT + (1531.79153070957) * invT2; + // reverse + phi_r = sc[6] * sc[14]; + Kc = exp(-g_RT[6] + g_RT[10] + g_RT[13] - g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[13]) + (h_RT[6] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] += q; // O2 + wdot[10] -= q; // HO2 + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + // d()/d[O2] + dqdci = -k_r * sc[14]; + J[378] += dqdci; // dwdot[O2]/d[O2] + J[382] -= dqdci; // dwdot[HO2]/d[O2] + J[385] -= dqdci; // dwdot[NO2]/d[O2] + J[386] += dqdci; // dwdot[HONO]/d[O2] + // d()/d[HO2] + dqdci = +k_f * sc[13]; + J[626] += dqdci; // dwdot[O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[633] -= dqdci; // dwdot[NO2]/d[HO2] + J[634] += dqdci; // dwdot[HONO]/d[HO2] + // d()/d[NO2] + dqdci = +k_f * sc[10]; + J[812] += dqdci; // dwdot[O2]/d[NO2] + J[816] -= dqdci; // dwdot[HO2]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[6]; + J[874] += dqdci; // dwdot[O2]/d[HONO] + J[878] -= dqdci; // dwdot[HO2]/d[HONO] + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + + // reaction 439: H + N2O <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[21]; + k_f = 67000 * exp(-(2712.33782868744) * invT); + dlnkfdT = (2712.33782868744) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[21]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // d()/d[H] + dqdci = +k_f * sc[21]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[145] -= dqdci; // dwdot[N2O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[2]; + J[1304] -= dqdci; // dwdot[H]/d[N2O] + J[1306] += dqdci; // dwdot[OH]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 440: H + N2O <=> N2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[21]; + k_f = 440000000 * exp(-(9510.7949837092) * invT); + dlnkfdT = (9510.7949837092) * invT2; + // reverse + phi_r = sc[4] * sc[7]; + Kc = exp(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[21]) + (h_RT[4] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[4] += q; // OH + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // d()/d[H] + dqdci = +k_f * sc[21]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[128] += dqdci; // dwdot[OH]/d[H] + J[131] += dqdci; // dwdot[N2]/d[H] + J[145] -= dqdci; // dwdot[N2O]/d[H] + // d()/d[OH] + dqdci = -k_r * sc[7]; + J[250] -= dqdci; // dwdot[H]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[4]; + J[436] -= dqdci; // dwdot[H]/d[N2] + J[438] += dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[2]; + J[1304] -= dqdci; // dwdot[H]/d[N2O] + J[1306] += dqdci; // dwdot[OH]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 441: N2O + O <=> 2 NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[21]; + k_f = 17480000000 * exp(-0.557 * logT - (14115.2274758224) * invT); + dlnkfdT = -0.557 * invT + (14115.2274758224) * invT2; + // reverse + phi_r = (sc[18] * sc[18]); + Kc = exp(g_RT[3] - 2.000000 * g_RT[18] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[21]) + (2.000000 * h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[18] += 2 * q; // NO + wdot[21] -= q; // N2O + // d()/d[O] + dqdci = +k_f * sc[21]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[204] += 2 * dqdci; // dwdot[NO]/d[O] + J[207] -= dqdci; // dwdot[N2O]/d[O] + // d()/d[NO] + dqdci = -k_r * 2.000000 * sc[18]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1134] += 2 * dqdci; // dwdot[NO]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = +k_f * sc[3]; + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1320] += 2 * dqdci; // dwdot[NO]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3800] += 2 * dqdT; // dwdot[NO]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 442: N2O + O <=> N2 + O2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[21]; + k_f = 3690000 * exp(-(8019.26078626401) * invT); + dlnkfdT = (8019.26078626401) * invT2; + // reverse + phi_r = sc[6] * sc[7]; + Kc = exp(g_RT[3] - g_RT[6] - g_RT[7] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[21]) + (h_RT[6] + h_RT[7])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[6] += q; // O2 + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + // d()/d[O] + dqdci = +k_f * sc[21]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[192] += dqdci; // dwdot[O2]/d[O] + J[193] += dqdci; // dwdot[N2]/d[O] + J[207] -= dqdci; // dwdot[N2O]/d[O] + // d()/d[O2] + dqdci = -k_r * sc[7]; + J[375] -= dqdci; // dwdot[O]/d[O2] + J[378] += dqdci; // dwdot[O2]/d[O2] + J[379] += dqdci; // dwdot[N2]/d[O2] + J[393] -= dqdci; // dwdot[N2O]/d[O2] + // d()/d[N2] + dqdci = -k_r * sc[6]; + J[437] -= dqdci; // dwdot[O]/d[N2] + J[440] += dqdci; // dwdot[O2]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[3]; + J[1305] -= dqdci; // dwdot[O]/d[N2O] + J[1308] += dqdci; // dwdot[O2]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3788] += dqdT; // dwdot[O2]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 443: N2O + OH <=> HO2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[21]; + k_f = 1.3e-08 * exp(4.72 * logT - (18397.6013018206) * invT); + dlnkfdT = 4.72 * invT + (18397.6013018206) * invT2; + // reverse + phi_r = sc[7] * sc[10]; + Kc = exp(g_RT[4] - g_RT[7] - g_RT[10] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[21]) + (h_RT[7] + h_RT[10])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[7] += q; // N2 + wdot[10] += q; // HO2 + wdot[21] -= q; // N2O + // d()/d[OH] + dqdci = +k_f * sc[21]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[255] += dqdci; // dwdot[N2]/d[OH] + J[258] += dqdci; // dwdot[HO2]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[N2] + dqdci = -k_r * sc[10]; + J[438] -= dqdci; // dwdot[OH]/d[N2] + J[441] += dqdci; // dwdot[N2]/d[N2] + J[444] += dqdci; // dwdot[HO2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[HO2] + dqdci = -k_r * sc[7]; + J[624] -= dqdci; // dwdot[OH]/d[HO2] + J[627] += dqdci; // dwdot[N2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[641] -= dqdci; // dwdot[N2O]/d[HO2] + // d()/d[N2O] + dqdci = +k_f * sc[4]; + J[1306] -= dqdci; // dwdot[OH]/d[N2O] + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1312] += dqdci; // dwdot[HO2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 444: N2O + OH <=> HNO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[21]; + k_f = 1.2e-10 * exp(4.33 * logT - (12620.6739783824) * invT); + dlnkfdT = 4.33 * invT + (12620.6739783824) * invT2; + // reverse + phi_r = sc[17] * sc[18]; + Kc = exp(g_RT[4] - g_RT[17] - g_RT[18] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[21]) + (h_RT[17] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[17] += q; // HNO + wdot[18] += q; // NO + wdot[21] -= q; // N2O + // d()/d[OH] + dqdci = +k_f * sc[21]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + J[269] -= dqdci; // dwdot[N2O]/d[OH] + // d()/d[HNO] + dqdci = -k_r * sc[18]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1075] -= dqdci; // dwdot[N2O]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[17]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = +k_f * sc[4]; + J[1306] -= dqdci; // dwdot[OH]/d[N2O] + J[1319] += dqdci; // dwdot[HNO]/d[N2O] + J[1320] += dqdci; // dwdot[NO]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 445: N2O + NO <=> N2 + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[21]; + k_f = 0.53 * exp(2.23 * logT - (23289.3705101082) * invT); + dlnkfdT = 2.23 * invT + (23289.3705101082) * invT2; + // reverse + phi_r = sc[7] * sc[13]; + Kc = exp(-g_RT[7] - g_RT[13] + g_RT[18] + g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[21]) + (h_RT[7] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + wdot[21] -= q; // N2O + // d()/d[N2] + dqdci = -k_r * sc[13]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[447] += dqdci; // dwdot[NO2]/d[N2] + J[452] -= dqdci; // dwdot[NO]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + // d()/d[NO2] + dqdci = -k_r * sc[7]; + J[813] += dqdci; // dwdot[N2]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + J[827] -= dqdci; // dwdot[N2O]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[21]; + J[1123] += dqdci; // dwdot[N2]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1137] -= dqdci; // dwdot[N2O]/d[NO] + // d()/d[N2O] + dqdci = +k_f * sc[18]; + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1315] += dqdci; // dwdot[NO2]/d[N2O] + J[1320] -= dqdci; // dwdot[NO]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + + // reaction 446: HNO <=> H + NO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[17]; + k_f = 1.82590000000001e+20 * exp(-3.008 * logT - (24094.01395873) * invT); + dlnkfdT = -3.008 * invT + (24094.01395873) * invT2; + // reverse + phi_r = sc[2] * sc[18]; + Kc = refC * exp(-g_RT[2] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17]) + (h_RT[2] + h_RT[18]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[H] + dqdci = -k_r * sc[18]; + J[126] += dqdci; // dwdot[H]/d[H] + J[141] -= dqdci; // dwdot[HNO]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[HNO] + dqdci = +k_f; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[2]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 447: H + HNO <=> H2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[17]; + k_f = 16600 * exp(1.18 * logT - (-224.434632948905) * invT); + dlnkfdT = 1.18 * invT + (-224.434632948905) * invT2; + // reverse + phi_r = sc[1] * sc[18]; + Kc = exp(-g_RT[1] + g_RT[2] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[17]) + (h_RT[1] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[H2] + dqdci = -k_r * sc[18]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[79] -= dqdci; // dwdot[HNO]/d[H2] + J[80] += dqdci; // dwdot[NO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[17]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[141] -= dqdci; // dwdot[HNO]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[HNO] + dqdci = +k_f * sc[2]; + J[1055] += dqdci; // dwdot[H2]/d[HNO] + J[1056] -= dqdci; // dwdot[H]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[1]; + J[1117] += dqdci; // dwdot[H2]/d[NO] + J[1118] -= dqdci; // dwdot[H]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 448: NH3 + NO <=> HNO + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[11] * sc[18]; + k_f = 0.0014583 * exp(3.12 * logT - (27421.9367346963) * invT); + dlnkfdT = 3.12 * invT + (27421.9367346963) * invT2; + // reverse + phi_r = sc[12] * sc[17]; + Kc = exp(g_RT[11] - g_RT[12] - g_RT[17] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[11] + h_RT[18]) + (h_RT[12] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] -= q; // NH3 + wdot[12] += q; // NH2 + wdot[17] += q; // HNO + wdot[18] -= q; // NO + // d()/d[NH3] + dqdci = +k_f * sc[18]; + J[693] -= dqdci; // dwdot[NH3]/d[NH3] + J[694] += dqdci; // dwdot[NH2]/d[NH3] + J[699] += dqdci; // dwdot[HNO]/d[NH3] + J[700] -= dqdci; // dwdot[NO]/d[NH3] + // d()/d[NH2] + dqdci = -k_r * sc[17]; + J[755] -= dqdci; // dwdot[NH3]/d[NH2] + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + J[762] -= dqdci; // dwdot[NO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[12]; + J[1065] -= dqdci; // dwdot[NH3]/d[HNO] + J[1066] += dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[11]; + J[1127] -= dqdci; // dwdot[NH3]/d[NO] + J[1128] += dqdci; // dwdot[NH2]/d[NO] + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3793] -= dqdT; // dwdot[NH3]/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 449: HNO + O <=> NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[17]; + k_f = 23000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[18]; + Kc = exp(g_RT[3] - g_RT[4] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[17]) + (h_RT[4] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[O] + dqdci = +k_f * sc[17]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[203] -= dqdci; // dwdot[HNO]/d[O] + J[204] += dqdci; // dwdot[NO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[18]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[HNO] + dqdci = +k_f * sc[3]; + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1058] += dqdci; // dwdot[OH]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[4]; + J[1119] -= dqdci; // dwdot[O]/d[NO] + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 450: HNO + OH <=> H2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[17]; + k_f = 1200 * exp(1.189 * logT - (168.074366378776) * invT); + dlnkfdT = 1.189 * invT + (168.074366378776) * invT2; + // reverse + phi_r = sc[5] * sc[18]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[17]) + (h_RT[5] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[OH] + dqdci = +k_f * sc[17]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[18]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] -= dqdci; // dwdot[HNO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[HNO] + dqdci = +k_f * sc[4]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[5]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 451: HNO + OH <=> H2O + NO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[17]; + k_f = 63000 * exp(0.39 * logT - (1903.16543007345) * invT); + dlnkfdT = 0.39 * invT + (1903.16543007345) * invT2; + // reverse + phi_r = sc[5] * sc[18]; + Kc = exp(g_RT[4] - g_RT[5] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[17]) + (h_RT[5] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[OH] + dqdci = +k_f * sc[17]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[18]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] -= dqdci; // dwdot[HNO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[HNO] + dqdci = +k_f * sc[4]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[5]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 452: HNO + O2 <=> HO2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[17]; + k_f = 20000000 * exp(-(7045.03332126608) * invT); + dlnkfdT = (7045.03332126608) * invT2; + // reverse + phi_r = sc[10] * sc[18]; + Kc = exp(g_RT[6] - g_RT[10] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[17]) + (h_RT[10] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[O2] + dqdci = +k_f * sc[17]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[389] -= dqdci; // dwdot[HNO]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[18]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[637] -= dqdci; // dwdot[HNO]/d[HO2] + J[638] += dqdci; // dwdot[NO]/d[HO2] + // d()/d[HNO] + dqdci = +k_f * sc[6]; + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1064] += dqdci; // dwdot[HO2]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[10]; + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1126] += dqdci; // dwdot[HO2]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 453: HNO + NO2 <=> HONO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[17]; + k_f = 0.044 * exp(2.6 * logT - (2032.99532985107) * invT); + dlnkfdT = 2.6 * invT + (2032.99532985107) * invT2; + // reverse + phi_r = sc[14] * sc[18]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[17] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[17]) + (h_RT[14] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[17] -= q; // HNO + wdot[18] += q; // NO + // d()/d[NO2] + dqdci = +k_f * sc[17]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[823] -= dqdci; // dwdot[HNO]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[18]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[885] -= dqdci; // dwdot[HNO]/d[HONO] + J[886] += dqdci; // dwdot[NO]/d[HONO] + // d()/d[HNO] + dqdci = +k_f * sc[13]; + J[1067] -= dqdci; // dwdot[NO2]/d[HNO] + J[1068] += dqdci; // dwdot[HONO]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[14]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1130] += dqdci; // dwdot[HONO]/d[NO] + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 454: HNO + OH <=> H + HONO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[17]; + k_f = 0.00148 * exp(2.72 * logT - (2291.64869607469) * invT); + dlnkfdT = 2.72 * invT + (2291.64869607469) * invT2; + // reverse + phi_r = sc[2] * sc[14]; + Kc = exp(-g_RT[2] + g_RT[4] - g_RT[14] + g_RT[17]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[17]) + (h_RT[2] + h_RT[14])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[4] -= q; // OH + wdot[14] += q; // HONO + wdot[17] -= q; // HNO + // d()/d[H] + dqdci = -k_r * sc[14]; + J[126] += dqdci; // dwdot[H]/d[H] + J[128] -= dqdci; // dwdot[OH]/d[H] + J[138] += dqdci; // dwdot[HONO]/d[H] + J[141] -= dqdci; // dwdot[HNO]/d[H] + // d()/d[OH] + dqdci = +k_f * sc[17]; + J[250] += dqdci; // dwdot[H]/d[OH] + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[262] += dqdci; // dwdot[HONO]/d[OH] + J[265] -= dqdci; // dwdot[HNO]/d[OH] + // d()/d[HONO] + dqdci = -k_r * sc[2]; + J[870] += dqdci; // dwdot[H]/d[HONO] + J[872] -= dqdci; // dwdot[OH]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[885] -= dqdci; // dwdot[HNO]/d[HONO] + // d()/d[HNO] + dqdci = +k_f * sc[4]; + J[1056] += dqdci; // dwdot[H]/d[HNO] + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1068] += dqdci; // dwdot[HONO]/d[HNO] + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + + // reaction 455: 2 HNO <=> H2O + N2O + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[17] * sc[17]); + k_f = 900 * exp(-(1559.97166399463) * invT); + dlnkfdT = (1559.97166399463) * invT2; + // reverse + phi_r = sc[5] * sc[21]; + Kc = exp(-g_RT[5] + 2.000000 * g_RT[17] - g_RT[21]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[17]) + (h_RT[5] + h_RT[21])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[17] -= 2 * q; // HNO + wdot[21] += q; // N2O + // d()/d[H2O] + dqdci = -k_r * sc[21]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] += -2 * dqdci; // dwdot[HNO]/d[H2O] + J[331] += dqdci; // dwdot[N2O]/d[H2O] + // d()/d[HNO] + dqdci = +k_f * 2.000000 * sc[17]; + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] += -2 * dqdci; // dwdot[HNO]/d[HNO] + J[1075] += dqdci; // dwdot[N2O]/d[HNO] + // d()/d[N2O] + dqdci = -k_r * sc[5]; + J[1307] += dqdci; // dwdot[H2O]/d[N2O] + J[1319] += -2 * dqdci; // dwdot[HNO]/d[N2O] + J[1323] += dqdci; // dwdot[N2O]/d[N2O] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] += -2 * dqdT; // dwdot[HNO]/dT + J[3803] += dqdT; // dwdot[N2O]/dT + + // reaction 457: H + H2NO <=> H2 + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[2] * sc[19]; + k_f = 480 * exp(1.5 * logT - (784.917355322202) * invT); + dlnkfdT = 1.5 * invT + (784.917355322202) * invT2; + // reverse + phi_r = sc[1] * sc[17]; + Kc = exp(-g_RT[1] + g_RT[2] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[19]) + (h_RT[1] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[1] += q; // H2 + wdot[2] -= q; // H + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[H2] + dqdci = -k_r * sc[17]; + J[63] += dqdci; // dwdot[H2]/d[H2] + J[64] -= dqdci; // dwdot[H]/d[H2] + J[79] += dqdci; // dwdot[HNO]/d[H2] + J[81] -= dqdci; // dwdot[H2NO]/d[H2] + // d()/d[H] + dqdci = +k_f * sc[19]; + J[125] += dqdci; // dwdot[H2]/d[H] + J[126] -= dqdci; // dwdot[H]/d[H] + J[141] += dqdci; // dwdot[HNO]/d[H] + J[143] -= dqdci; // dwdot[H2NO]/d[H] + // d()/d[HNO] + dqdci = -k_r * sc[1]; + J[1055] += dqdci; // dwdot[H2]/d[HNO] + J[1056] -= dqdci; // dwdot[H]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[2]; + J[1179] += dqdci; // dwdot[H2]/d[H2NO] + J[1180] -= dqdci; // dwdot[H]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3783] += dqdT; // dwdot[H2]/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 458: H2NO + O <=> HNO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[19]; + k_f = 330 * exp(1.5 * logT - (244.965872913738) * invT); + dlnkfdT = 1.5 * invT + (244.965872913738) * invT2; + // reverse + phi_r = sc[4] * sc[17]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[19]) + (h_RT[4] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[O] + dqdci = +k_f * sc[19]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[203] += dqdci; // dwdot[HNO]/d[O] + J[205] -= dqdci; // dwdot[H2NO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[17]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[267] -= dqdci; // dwdot[H2NO]/d[OH] + // d()/d[HNO] + dqdci = -k_r * sc[4]; + J[1057] -= dqdci; // dwdot[O]/d[HNO] + J[1058] += dqdci; // dwdot[OH]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[3]; + J[1181] -= dqdci; // dwdot[O]/d[H2NO] + J[1182] += dqdci; // dwdot[OH]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 459: H2NO + OH <=> H2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[19]; + k_f = 2.4 * exp(2 * logT - (599.934908972387) * invT); + dlnkfdT = 2 * invT + (599.934908972387) * invT2; + // reverse + phi_r = sc[5] * sc[17]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[19]) + (h_RT[5] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[OH] + dqdci = +k_f * sc[19]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[265] += dqdci; // dwdot[HNO]/d[OH] + J[267] -= dqdci; // dwdot[H2NO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[17]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[327] += dqdci; // dwdot[HNO]/d[H2O] + J[329] -= dqdci; // dwdot[H2NO]/d[H2O] + // d()/d[HNO] + dqdci = -k_r * sc[5]; + J[1058] -= dqdci; // dwdot[OH]/d[HNO] + J[1059] += dqdci; // dwdot[H2O]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[4]; + J[1182] -= dqdci; // dwdot[OH]/d[H2NO] + J[1183] += dqdci; // dwdot[H2O]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 460: H2NO + O2 <=> HNO + HO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[19]; + k_f = 0.173 * exp(2.19 * logT - (9057.89998448495) * invT); + dlnkfdT = 2.19 * invT + (9057.89998448495) * invT2; + // reverse + phi_r = sc[10] * sc[17]; + Kc = exp(g_RT[6] - g_RT[10] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[19]) + (h_RT[10] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[10] += q; // HO2 + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[O2] + dqdci = +k_f * sc[19]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[382] += dqdci; // dwdot[HO2]/d[O2] + J[389] += dqdci; // dwdot[HNO]/d[O2] + J[391] -= dqdci; // dwdot[H2NO]/d[O2] + // d()/d[HO2] + dqdci = -k_r * sc[17]; + J[626] -= dqdci; // dwdot[O2]/d[HO2] + J[630] += dqdci; // dwdot[HO2]/d[HO2] + J[637] += dqdci; // dwdot[HNO]/d[HO2] + J[639] -= dqdci; // dwdot[H2NO]/d[HO2] + // d()/d[HNO] + dqdci = -k_r * sc[10]; + J[1060] -= dqdci; // dwdot[O2]/d[HNO] + J[1064] += dqdci; // dwdot[HO2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[6]; + J[1184] -= dqdci; // dwdot[O2]/d[H2NO] + J[1188] += dqdci; // dwdot[HO2]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3792] += dqdT; // dwdot[HO2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 461: H2NO + HO2 <=> H2O2 + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[10] * sc[19]; + k_f = 0.1082 * exp(2.16 * logT - (-1810.07034689958) * invT); + dlnkfdT = 2.16 * invT + (-1810.07034689958) * invT2; + // reverse + phi_r = sc[9] * sc[17]; + Kc = exp(-g_RT[9] + g_RT[10] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[10] + h_RT[19]) + (h_RT[9] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[9] += q; // H2O2 + wdot[10] -= q; // HO2 + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[H2O2] + dqdci = -k_r * sc[17]; + J[567] += dqdci; // dwdot[H2O2]/d[H2O2] + J[568] -= dqdci; // dwdot[HO2]/d[H2O2] + J[575] += dqdci; // dwdot[HNO]/d[H2O2] + J[577] -= dqdci; // dwdot[H2NO]/d[H2O2] + // d()/d[HO2] + dqdci = +k_f * sc[19]; + J[629] += dqdci; // dwdot[H2O2]/d[HO2] + J[630] -= dqdci; // dwdot[HO2]/d[HO2] + J[637] += dqdci; // dwdot[HNO]/d[HO2] + J[639] -= dqdci; // dwdot[H2NO]/d[HO2] + // d()/d[HNO] + dqdci = -k_r * sc[9]; + J[1063] += dqdci; // dwdot[H2O2]/d[HNO] + J[1064] -= dqdci; // dwdot[HO2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[10]; + J[1187] += dqdci; // dwdot[H2O2]/d[H2NO] + J[1188] -= dqdci; // dwdot[HO2]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3791] += dqdT; // dwdot[H2O2]/dT + J[3792] -= dqdT; // dwdot[HO2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 462: H2NO + NO2 <=> HNO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[19]; + k_f = 300000 * exp(-(1006.43333160944) * invT); + dlnkfdT = (1006.43333160944) * invT2; + // reverse + phi_r = sc[14] * sc[17]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[19]) + (h_RT[14] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[NO2] + dqdci = +k_f * sc[19]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[823] += dqdci; // dwdot[HNO]/d[NO2] + J[825] -= dqdci; // dwdot[H2NO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[17]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[885] += dqdci; // dwdot[HNO]/d[HONO] + J[887] -= dqdci; // dwdot[H2NO]/d[HONO] + // d()/d[HNO] + dqdci = -k_r * sc[14]; + J[1067] -= dqdci; // dwdot[NO2]/d[HNO] + J[1068] += dqdci; // dwdot[HONO]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[13]; + J[1191] -= dqdci; // dwdot[NO2]/d[H2NO] + J[1192] += dqdci; // dwdot[HONO]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 463: H2NO + NH2 <=> HNO + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[19]; + k_f = 0.9 * exp(1.94 * logT - (-291.865666166737) * invT); + dlnkfdT = 1.94 * invT + (-291.865666166737) * invT2; + // reverse + phi_r = sc[11] * sc[17]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[17] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[19]) + (h_RT[11] + h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + // d()/d[NH3] + dqdci = -k_r * sc[17]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[699] += dqdci; // dwdot[HNO]/d[NH3] + J[701] -= dqdci; // dwdot[H2NO]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[19]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[761] += dqdci; // dwdot[HNO]/d[NH2] + J[763] -= dqdci; // dwdot[H2NO]/d[NH2] + // d()/d[HNO] + dqdci = -k_r * sc[11]; + J[1065] += dqdci; // dwdot[NH3]/d[HNO] + J[1066] -= dqdci; // dwdot[NH2]/d[HNO] + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[12]; + J[1189] += dqdci; // dwdot[NH3]/d[H2NO] + J[1190] -= dqdci; // dwdot[NH2]/d[H2NO] + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 464: H2NO + NO <=> 2 HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[19]; + k_f = 0.02 * exp(2 * logT - (6541.81665546136) * invT); + dlnkfdT = 2 * invT + (6541.81665546136) * invT2; + // reverse + phi_r = (sc[17] * sc[17]); + Kc = exp(-2.000000 * g_RT[17] + g_RT[18] + g_RT[19]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[19]) + (2.000000 * h_RT[17])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += 2 * q; // HNO + wdot[18] -= q; // NO + wdot[19] -= q; // H2NO + // d()/d[HNO] + dqdci = -k_r * 2.000000 * sc[17]; + J[1071] += 2 * dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[19]; + J[1133] += 2 * dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1135] -= dqdci; // dwdot[H2NO]/d[NO] + // d()/d[H2NO] + dqdci = +k_f * sc[18]; + J[1195] += 2 * dqdci; // dwdot[HNO]/d[H2NO] + J[1196] -= dqdci; // dwdot[NO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + // d()/dT + J[3799] += 2 * dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + + // reaction 465: NO + OH <=> HONO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[4] * sc[18]; + k_f = 3.09e+17 * exp(-4.17 * logT - (815.714215269451) * invT); + dlnkfdT = -4.17 * invT + (815.714215269451) * invT2; + // reverse + phi_r = sc[14]; + Kc = refCinv * exp(g_RT[4] - g_RT[14] + g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[18]) + (h_RT[14]) + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[14] += q; // HONO + wdot[18] -= q; // NO + // d()/d[OH] + dqdci = +k_f * sc[18]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[262] += dqdci; // dwdot[HONO]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + // d()/d[HONO] + dqdci = -k_r; + J[872] -= dqdci; // dwdot[OH]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[886] -= dqdci; // dwdot[NO]/d[HONO] + // d()/d[NO] + dqdci = +k_f * sc[4]; + J[1120] -= dqdci; // dwdot[OH]/d[NO] + J[1130] += dqdci; // dwdot[HONO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + + // reaction 466: HONO + O <=> NO2 + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[3] * sc[14]; + k_f = 12000000 * exp(-(2999.17132819613) * invT); + dlnkfdT = (2999.17132819613) * invT2; + // reverse + phi_r = sc[4] * sc[13]; + Kc = exp(g_RT[3] - g_RT[4] - g_RT[13] + g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[3] + h_RT[14]) + (h_RT[4] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[3] -= q; // O + wdot[4] += q; // OH + wdot[13] += q; // NO2 + wdot[14] -= q; // HONO + // d()/d[O] + dqdci = +k_f * sc[14]; + J[189] -= dqdci; // dwdot[O]/d[O] + J[190] += dqdci; // dwdot[OH]/d[O] + J[199] += dqdci; // dwdot[NO2]/d[O] + J[200] -= dqdci; // dwdot[HONO]/d[O] + // d()/d[OH] + dqdci = -k_r * sc[13]; + J[251] -= dqdci; // dwdot[O]/d[OH] + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] += dqdci; // dwdot[NO2]/d[OH] + J[262] -= dqdci; // dwdot[HONO]/d[OH] + // d()/d[NO2] + dqdci = -k_r * sc[4]; + J[809] -= dqdci; // dwdot[O]/d[NO2] + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[820] -= dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = +k_f * sc[3]; + J[871] -= dqdci; // dwdot[O]/d[HONO] + J[872] += dqdci; // dwdot[OH]/d[HONO] + J[881] += dqdci; // dwdot[NO2]/d[HONO] + J[882] -= dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3785] -= dqdT; // dwdot[O]/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3796] -= dqdT; // dwdot[HONO]/dT + + // reaction 467: HONO + OH <=> H2O + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[4] * sc[14]; + k_f = 1700000 * exp(-(-261.672666218454) * invT); + dlnkfdT = (-261.672666218454) * invT2; + // reverse + phi_r = sc[5] * sc[13]; + Kc = exp(g_RT[4] - g_RT[5] - g_RT[13] + g_RT[14]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[4] + h_RT[14]) + (h_RT[5] + h_RT[13])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] -= q; // OH + wdot[5] += q; // H2O + wdot[13] += q; // NO2 + wdot[14] -= q; // HONO + // d()/d[OH] + dqdci = +k_f * sc[14]; + J[252] -= dqdci; // dwdot[OH]/d[OH] + J[253] += dqdci; // dwdot[H2O]/d[OH] + J[261] += dqdci; // dwdot[NO2]/d[OH] + J[262] -= dqdci; // dwdot[HONO]/d[OH] + // d()/d[H2O] + dqdci = -k_r * sc[13]; + J[314] -= dqdci; // dwdot[OH]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[323] += dqdci; // dwdot[NO2]/d[H2O] + J[324] -= dqdci; // dwdot[HONO]/d[H2O] + // d()/d[NO2] + dqdci = -k_r * sc[5]; + J[810] -= dqdci; // dwdot[OH]/d[NO2] + J[811] += dqdci; // dwdot[H2O]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[820] -= dqdci; // dwdot[HONO]/d[NO2] + // d()/d[HONO] + dqdci = +k_f * sc[4]; + J[872] -= dqdci; // dwdot[OH]/d[HONO] + J[873] += dqdci; // dwdot[H2O]/d[HONO] + J[881] += dqdci; // dwdot[NO2]/d[HONO] + J[882] -= dqdci; // dwdot[HONO]/d[HONO] + // d()/dT + J[3786] -= dqdT; // dwdot[OH]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3796] -= dqdT; // dwdot[HONO]/dT + + // reaction 468: 2 HONO <=> H2O + NO + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = (sc[14] * sc[14]); + k_f = 3.5e-07 * exp(3.64 * logT - (6109.0503228693) * invT); + dlnkfdT = 3.64 * invT + (6109.0503228693) * invT2; + // reverse + phi_r = sc[5] * sc[13] * sc[18]; + Kc = refC * exp(-g_RT[5] - g_RT[13] + 2.000000 * g_RT[14] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(2.000000 * h_RT[14]) + (h_RT[5] + h_RT[13] + h_RT[18]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[5] += q; // H2O + wdot[13] += q; // NO2 + wdot[14] -= 2 * q; // HONO + wdot[18] += q; // NO + // d()/d[H2O] + dqdci = -k_r * sc[13] * sc[18]; + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[323] += dqdci; // dwdot[NO2]/d[H2O] + J[324] += -2 * dqdci; // dwdot[HONO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[NO2] + dqdci = -k_r * sc[5] * sc[18]; + J[811] += dqdci; // dwdot[H2O]/d[NO2] + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[820] += -2 * dqdci; // dwdot[HONO]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + // d()/d[HONO] + dqdci = +k_f * 2.000000 * sc[14]; + J[873] += dqdci; // dwdot[H2O]/d[HONO] + J[881] += dqdci; // dwdot[NO2]/d[HONO] + J[882] += -2 * dqdci; // dwdot[HONO]/d[HONO] + J[886] += dqdci; // dwdot[NO]/d[HONO] + // d()/d[NO] + dqdci = -k_r * sc[5] * sc[13]; + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1130] += -2 * dqdci; // dwdot[HONO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3796] += -2 * dqdT; // dwdot[HONO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 469: H + HONO <=> H2O + NO + // a non-third-body and non-pressure-fall-off reaction (PLOG) + // forward + phi_f = sc[2] * sc[14]; + k_f = 4300 * exp(0.98 * logT - (2048.09182982521) * invT); + dlnkfdT = 0.98 * invT + (2048.09182982521) * invT2; + // reverse + phi_r = sc[5] * sc[18]; + Kc = exp(g_RT[2] - g_RT[5] + g_RT[14] - g_RT[18]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[2] + h_RT[14]) + (h_RT[5] + h_RT[18])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] -= q; // H + wdot[5] += q; // H2O + wdot[14] -= q; // HONO + wdot[18] += q; // NO + // d()/d[H] + dqdci = +k_f * sc[14]; + J[126] -= dqdci; // dwdot[H]/d[H] + J[129] += dqdci; // dwdot[H2O]/d[H] + J[138] -= dqdci; // dwdot[HONO]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + // d()/d[H2O] + dqdci = -k_r * sc[18]; + J[312] -= dqdci; // dwdot[H]/d[H2O] + J[315] += dqdci; // dwdot[H2O]/d[H2O] + J[324] -= dqdci; // dwdot[HONO]/d[H2O] + J[328] += dqdci; // dwdot[NO]/d[H2O] + // d()/d[HONO] + dqdci = +k_f * sc[2]; + J[870] -= dqdci; // dwdot[H]/d[HONO] + J[873] += dqdci; // dwdot[H2O]/d[HONO] + J[882] -= dqdci; // dwdot[HONO]/d[HONO] + J[886] += dqdci; // dwdot[NO]/d[HONO] + // d()/d[NO] + dqdci = -k_r * sc[5]; + J[1118] -= dqdci; // dwdot[H]/d[NO] + J[1121] += dqdci; // dwdot[H2O]/d[NO] + J[1130] -= dqdci; // dwdot[HONO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + // d()/dT + J[3784] -= dqdT; // dwdot[H]/dT + J[3787] += dqdT; // dwdot[H2O]/dT + J[3796] -= dqdT; // dwdot[HONO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + + // reaction 470: CO + NO2 <=> CO2 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[26]; + k_f = 90000000 * exp(-(17008.7233041995) * invT); + dlnkfdT = (17008.7233041995) * invT2; + // reverse + phi_r = sc[18] * sc[25]; + Kc = exp(g_RT[13] - g_RT[18] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[26]) + (h_RT[18] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[NO2] + dqdci = +k_f * sc[26]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[831] += dqdci; // dwdot[CO2]/d[NO2] + J[832] -= dqdci; // dwdot[CO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[25]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1141] += dqdci; // dwdot[CO2]/d[NO] + J[1142] -= dqdci; // dwdot[CO]/d[NO] + // d()/d[CO2] + dqdci = -k_r * sc[18]; + J[1563] -= dqdci; // dwdot[NO2]/d[CO2] + J[1568] += dqdci; // dwdot[NO]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[13]; + J[1625] -= dqdci; // dwdot[NO2]/d[CO] + J[1630] += dqdci; // dwdot[NO]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 471: CO + N2O <=> CO2 + N2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[21] * sc[26]; + k_f = 270000 * exp(-(10183.5956658901) * invT); + dlnkfdT = (10183.5956658901) * invT2; + // reverse + phi_r = sc[7] * sc[25]; + Kc = exp(-g_RT[7] + g_RT[21] - g_RT[25] + g_RT[26]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[21] + h_RT[26]) + (h_RT[7] + h_RT[25])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[7] += q; // N2 + wdot[21] -= q; // N2O + wdot[25] += q; // CO2 + wdot[26] -= q; // CO + // d()/d[N2] + dqdci = -k_r * sc[25]; + J[441] += dqdci; // dwdot[N2]/d[N2] + J[455] -= dqdci; // dwdot[N2O]/d[N2] + J[459] += dqdci; // dwdot[CO2]/d[N2] + J[460] -= dqdci; // dwdot[CO]/d[N2] + // d()/d[N2O] + dqdci = +k_f * sc[26]; + J[1309] += dqdci; // dwdot[N2]/d[N2O] + J[1323] -= dqdci; // dwdot[N2O]/d[N2O] + J[1327] += dqdci; // dwdot[CO2]/d[N2O] + J[1328] -= dqdci; // dwdot[CO]/d[N2O] + // d()/d[CO2] + dqdci = -k_r * sc[7]; + J[1557] += dqdci; // dwdot[N2]/d[CO2] + J[1571] -= dqdci; // dwdot[N2O]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1576] -= dqdci; // dwdot[CO]/d[CO2] + // d()/d[CO] + dqdci = +k_f * sc[21]; + J[1619] += dqdci; // dwdot[N2]/d[CO] + J[1633] -= dqdci; // dwdot[N2O]/d[CO] + J[1637] += dqdci; // dwdot[CO2]/d[CO] + J[1638] -= dqdci; // dwdot[CO]/d[CO] + // d()/dT + J[3789] += dqdT; // dwdot[N2]/dT + J[3803] -= dqdT; // dwdot[N2O]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3808] -= dqdT; // dwdot[CO]/dT + + // reaction 472: HCO + NO <=> CO + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[32]; + k_f = 6900000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[17] * sc[26]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[32]) + (h_RT[17] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[HNO] + dqdci = -k_r * sc[26]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1080] += dqdci; // dwdot[CO]/d[HNO] + J[1086] -= dqdci; // dwdot[HCO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[32]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1142] += dqdci; // dwdot[CO]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + // d()/d[CO] + dqdci = -k_r * sc[17]; + J[1629] += dqdci; // dwdot[HNO]/d[CO] + J[1630] -= dqdci; // dwdot[NO]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[18]; + J[2001] += dqdci; // dwdot[HNO]/d[HCO] + J[2002] -= dqdci; // dwdot[NO]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 473: HCO + HNO <=> CH2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[32]; + k_f = 5.8e-07 * exp(3.84 * logT - (57.8699165675428) * invT); + dlnkfdT = 3.84 * invT + (57.8699165675428) * invT2; + // reverse + phi_r = sc[18] * sc[33]; + Kc = exp(g_RT[17] - g_RT[18] + g_RT[32] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[32]) + (h_RT[18] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[32] -= q; // HCO + wdot[33] += q; // CH2O + // d()/d[HNO] + dqdci = +k_f * sc[32]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1086] -= dqdci; // dwdot[HCO]/d[HNO] + J[1087] += dqdci; // dwdot[CH2O]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[33]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + // d()/d[HCO] + dqdci = +k_f * sc[17]; + J[2001] -= dqdci; // dwdot[HNO]/d[HCO] + J[2002] += dqdci; // dwdot[NO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + J[2017] += dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = -k_r * sc[18]; + J[2063] -= dqdci; // dwdot[HNO]/d[CH2O] + J[2064] += dqdci; // dwdot[NO]/d[CH2O] + J[2078] -= dqdci; // dwdot[HCO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 474: HCO + NO2 <=> CO2 + H + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[32]; + k_f = 23000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[2] * sc[18] * sc[25]; + Kc = refC * exp(-g_RT[2] + g_RT[13] - g_RT[18] - g_RT[25] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[32]) + (h_RT[2] + h_RT[18] + h_RT[25]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[2] += q; // H + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[25] += q; // CO2 + wdot[32] -= q; // HCO + // d()/d[H] + dqdci = -k_r * sc[18] * sc[25]; + J[126] += dqdci; // dwdot[H]/d[H] + J[137] -= dqdci; // dwdot[NO2]/d[H] + J[142] += dqdci; // dwdot[NO]/d[H] + J[149] += dqdci; // dwdot[CO2]/d[H] + J[156] -= dqdci; // dwdot[HCO]/d[H] + // d()/d[NO2] + dqdci = +k_f * sc[32]; + J[808] += dqdci; // dwdot[H]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[831] += dqdci; // dwdot[CO2]/d[NO2] + J[838] -= dqdci; // dwdot[HCO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[2] * sc[25]; + J[1118] += dqdci; // dwdot[H]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1141] += dqdci; // dwdot[CO2]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + // d()/d[CO2] + dqdci = -k_r * sc[2] * sc[18]; + J[1552] += dqdci; // dwdot[H]/d[CO2] + J[1563] -= dqdci; // dwdot[NO2]/d[CO2] + J[1568] += dqdci; // dwdot[NO]/d[CO2] + J[1575] += dqdci; // dwdot[CO2]/d[CO2] + J[1582] -= dqdci; // dwdot[HCO]/d[CO2] + // d()/d[HCO] + dqdci = +k_f * sc[13]; + J[1986] += dqdci; // dwdot[H]/d[HCO] + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[2002] += dqdci; // dwdot[NO]/d[HCO] + J[2009] += dqdci; // dwdot[CO2]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3784] += dqdT; // dwdot[H]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3807] += dqdT; // dwdot[CO2]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 475: HCO + NO2 <=> CO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[32]; + k_f = 5000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[14] * sc[26]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[32]) + (h_RT[14] + h_RT[26])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[NO2] + dqdci = +k_f * sc[32]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[832] += dqdci; // dwdot[CO]/d[NO2] + J[838] -= dqdci; // dwdot[HCO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[26]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[894] += dqdci; // dwdot[CO]/d[HONO] + J[900] -= dqdci; // dwdot[HCO]/d[HONO] + // d()/d[CO] + dqdci = -k_r * sc[14]; + J[1625] -= dqdci; // dwdot[NO2]/d[CO] + J[1626] += dqdci; // dwdot[HONO]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[13]; + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[1998] += dqdci; // dwdot[HONO]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 476: HCO + NO2 <=> CO + NO + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[32]; + k_f = 5000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[4] * sc[18] * sc[26]; + Kc = refC * exp(-g_RT[4] + g_RT[13] - g_RT[18] - g_RT[26] + g_RT[32]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[32]) + (h_RT[4] + h_RT[18] + h_RT[26]) - + 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[26] += q; // CO + wdot[32] -= q; // HCO + // d()/d[OH] + dqdci = -k_r * sc[18] * sc[26]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[261] -= dqdci; // dwdot[NO2]/d[OH] + J[266] += dqdci; // dwdot[NO]/d[OH] + J[274] += dqdci; // dwdot[CO]/d[OH] + J[280] -= dqdci; // dwdot[HCO]/d[OH] + // d()/d[NO2] + dqdci = +k_f * sc[32]; + J[810] += dqdci; // dwdot[OH]/d[NO2] + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[832] += dqdci; // dwdot[CO]/d[NO2] + J[838] -= dqdci; // dwdot[HCO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[4] * sc[26]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1142] += dqdci; // dwdot[CO]/d[NO] + J[1148] -= dqdci; // dwdot[HCO]/d[NO] + // d()/d[CO] + dqdci = -k_r * sc[4] * sc[18]; + J[1616] += dqdci; // dwdot[OH]/d[CO] + J[1625] -= dqdci; // dwdot[NO2]/d[CO] + J[1630] += dqdci; // dwdot[NO]/d[CO] + J[1638] += dqdci; // dwdot[CO]/d[CO] + J[1644] -= dqdci; // dwdot[HCO]/d[CO] + // d()/d[HCO] + dqdci = +k_f * sc[13]; + J[1988] += dqdci; // dwdot[OH]/d[HCO] + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[2002] += dqdci; // dwdot[NO]/d[HCO] + J[2010] += dqdci; // dwdot[CO]/d[HCO] + J[2016] -= dqdci; // dwdot[HCO]/d[HCO] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3808] += dqdT; // dwdot[CO]/dT + J[3814] -= dqdT; // dwdot[HCO]/dT + + // reaction 477: CH4 + NH2 <=> CH3 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[27]; + k_f = 0.0015 * exp(3.01 * logT - (5001.97365809891) * invT); + dlnkfdT = 3.01 * invT + (5001.97365809891) * invT2; + // reverse + phi_r = sc[11] * sc[28]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[27]) + (h_RT[11] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[NH3] + dqdci = -k_r * sc[28]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[709] -= dqdci; // dwdot[CH4]/d[NH3] + J[710] += dqdci; // dwdot[CH3]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[27]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[771] -= dqdci; // dwdot[CH4]/d[NH2] + J[772] += dqdci; // dwdot[CH3]/d[NH2] + // d()/d[CH4] + dqdci = +k_f * sc[12]; + J[1685] += dqdci; // dwdot[NH3]/d[CH4] + J[1686] -= dqdci; // dwdot[NH2]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[11]; + J[1747] += dqdci; // dwdot[NH3]/d[CH3] + J[1748] -= dqdci; // dwdot[NH2]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 478: CH4 + NO2 <=> CH3 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[27]; + k_f = 1.1e-07 * exp(4.28 * logT - (13234.5983106641) * invT); + dlnkfdT = 4.28 * invT + (13234.5983106641) * invT2; + // reverse + phi_r = sc[14] * sc[28]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[27]) + (h_RT[14] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[NO2] + dqdci = +k_f * sc[27]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[833] -= dqdci; // dwdot[CH4]/d[NO2] + J[834] += dqdci; // dwdot[CH3]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[28]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[895] -= dqdci; // dwdot[CH4]/d[HONO] + J[896] += dqdci; // dwdot[CH3]/d[HONO] + // d()/d[CH4] + dqdci = +k_f * sc[13]; + J[1687] -= dqdci; // dwdot[NO2]/d[CH4] + J[1688] += dqdci; // dwdot[HONO]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[14]; + J[1749] -= dqdci; // dwdot[NO2]/d[CH3] + J[1750] += dqdci; // dwdot[HONO]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 479: CH4 + NO2 <=> CH3 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[27]; + k_f = 7.4e-05 * exp(3.42 * logT - (16656.4716381362) * invT); + dlnkfdT = 3.42 * invT + (16656.4716381362) * invT2; + // reverse + phi_r = sc[14] * sc[28]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[27] - g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[27]) + (h_RT[14] + h_RT[28])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[27] -= q; // CH4 + wdot[28] += q; // CH3 + // d()/d[NO2] + dqdci = +k_f * sc[27]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[833] -= dqdci; // dwdot[CH4]/d[NO2] + J[834] += dqdci; // dwdot[CH3]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[28]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[895] -= dqdci; // dwdot[CH4]/d[HONO] + J[896] += dqdci; // dwdot[CH3]/d[HONO] + // d()/d[CH4] + dqdci = +k_f * sc[13]; + J[1687] -= dqdci; // dwdot[NO2]/d[CH4] + J[1688] += dqdci; // dwdot[HONO]/d[CH4] + J[1701] -= dqdci; // dwdot[CH4]/d[CH4] + J[1702] += dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = -k_r * sc[14]; + J[1749] -= dqdci; // dwdot[NO2]/d[CH3] + J[1750] += dqdci; // dwdot[HONO]/d[CH3] + J[1763] -= dqdci; // dwdot[CH4]/d[CH3] + J[1764] += dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3809] -= dqdT; // dwdot[CH4]/dT + J[3810] += dqdT; // dwdot[CH3]/dT + + // reaction 480: CH3 + NH2 <=> CH4 + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[28]; + k_f = 2.8 * exp(1.94 * logT - (4634.62549206147) * invT); + dlnkfdT = 1.94 * invT + (4634.62549206147) * invT2; + // reverse + phi_r = sc[15] * sc[27]; + Kc = exp(g_RT[12] - g_RT[15] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[28]) + (h_RT[15] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[NH2] + dqdci = +k_f * sc[28]; + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + J[771] += dqdci; // dwdot[CH4]/d[NH2] + J[772] -= dqdci; // dwdot[CH3]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[27]; + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[957] += dqdci; // dwdot[CH4]/d[NH] + J[958] -= dqdci; // dwdot[CH3]/d[NH] + // d()/d[CH4] + dqdci = -k_r * sc[15]; + J[1686] -= dqdci; // dwdot[NH2]/d[CH4] + J[1689] += dqdci; // dwdot[NH]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[12]; + J[1748] -= dqdci; // dwdot[NH2]/d[CH3] + J[1751] += dqdci; // dwdot[NH]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 481: CH3 + NH2 <=> CH2 + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[28]; + k_f = 1.6 * exp(1.87 * logT - (3809.35016014173) * invT); + dlnkfdT = 1.87 * invT + (3809.35016014173) * invT2; + // reverse + phi_r = sc[11] * sc[31]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[28] - g_RT[31]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[28]) + (h_RT[11] + h_RT[31])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[28] -= q; // CH3 + wdot[31] += q; // CH2 + // d()/d[NH3] + dqdci = -k_r * sc[31]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[710] -= dqdci; // dwdot[CH3]/d[NH3] + J[713] += dqdci; // dwdot[CH2]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[28]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[772] -= dqdci; // dwdot[CH3]/d[NH2] + J[775] += dqdci; // dwdot[CH2]/d[NH2] + // d()/d[CH3] + dqdci = +k_f * sc[12]; + J[1747] += dqdci; // dwdot[NH3]/d[CH3] + J[1748] -= dqdci; // dwdot[NH2]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1767] += dqdci; // dwdot[CH2]/d[CH3] + // d()/d[CH2] + dqdci = -k_r * sc[11]; + J[1933] += dqdci; // dwdot[NH3]/d[CH2] + J[1934] -= dqdci; // dwdot[NH2]/d[CH2] + J[1950] -= dqdci; // dwdot[CH3]/d[CH2] + J[1953] += dqdci; // dwdot[CH2]/d[CH2] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3813] += dqdT; // dwdot[CH2]/dT + + // reaction 482: CH3 + H2NO <=> CH3O + NH2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[19] * sc[28]; + k_f = 20000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[12] * sc[35]; + Kc = exp(-g_RT[12] + g_RT[19] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[19] + h_RT[28]) + (h_RT[12] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] += q; // NH2 + wdot[19] -= q; // H2NO + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[NH2] + dqdci = -k_r * sc[35]; + J[756] += dqdci; // dwdot[NH2]/d[NH2] + J[763] -= dqdci; // dwdot[H2NO]/d[NH2] + J[772] -= dqdci; // dwdot[CH3]/d[NH2] + J[779] += dqdci; // dwdot[CH3O]/d[NH2] + // d()/d[H2NO] + dqdci = +k_f * sc[28]; + J[1190] += dqdci; // dwdot[NH2]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + J[1206] -= dqdci; // dwdot[CH3]/d[H2NO] + J[1213] += dqdci; // dwdot[CH3O]/d[H2NO] + // d()/d[CH3] + dqdci = +k_f * sc[19]; + J[1748] += dqdci; // dwdot[NH2]/d[CH3] + J[1755] -= dqdci; // dwdot[H2NO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[12]; + J[2182] += dqdci; // dwdot[NH2]/d[CH3O] + J[2189] -= dqdci; // dwdot[H2NO]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3794] += dqdT; // dwdot[NH2]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 483: CH3 + H2NO <=> CH4 + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[19] * sc[28]; + k_f = 1.6 * exp(1.87 * logT - (1490.02454744777) * invT); + dlnkfdT = 1.87 * invT + (1490.02454744777) * invT2; + // reverse + phi_r = sc[17] * sc[27]; + Kc = exp(-g_RT[17] + g_RT[19] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[19] + h_RT[28]) + (h_RT[17] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[19] -= q; // H2NO + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[HNO] + dqdci = -k_r * sc[27]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1073] -= dqdci; // dwdot[H2NO]/d[HNO] + J[1081] += dqdci; // dwdot[CH4]/d[HNO] + J[1082] -= dqdci; // dwdot[CH3]/d[HNO] + // d()/d[H2NO] + dqdci = +k_f * sc[28]; + J[1195] += dqdci; // dwdot[HNO]/d[H2NO] + J[1197] -= dqdci; // dwdot[H2NO]/d[H2NO] + J[1205] += dqdci; // dwdot[CH4]/d[H2NO] + J[1206] -= dqdci; // dwdot[CH3]/d[H2NO] + // d()/d[CH4] + dqdci = -k_r * sc[17]; + J[1691] += dqdci; // dwdot[HNO]/d[CH4] + J[1693] -= dqdci; // dwdot[H2NO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[19]; + J[1753] += dqdci; // dwdot[HNO]/d[CH3] + J[1755] -= dqdci; // dwdot[H2NO]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3801] -= dqdT; // dwdot[H2NO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 484: CH3 + HNO <=> CH4 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[28]; + k_f = 150000 * exp(0.76 * logT - (175.119399700042) * invT); + dlnkfdT = 0.76 * invT + (175.119399700042) * invT2; + // reverse + phi_r = sc[18] * sc[27]; + Kc = exp(g_RT[17] - g_RT[18] - g_RT[27] + g_RT[28]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[28]) + (h_RT[18] + h_RT[27])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[27] += q; // CH4 + wdot[28] -= q; // CH3 + // d()/d[HNO] + dqdci = +k_f * sc[28]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1081] += dqdci; // dwdot[CH4]/d[HNO] + J[1082] -= dqdci; // dwdot[CH3]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[27]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1143] += dqdci; // dwdot[CH4]/d[NO] + J[1144] -= dqdci; // dwdot[CH3]/d[NO] + // d()/d[CH4] + dqdci = -k_r * sc[18]; + J[1691] -= dqdci; // dwdot[HNO]/d[CH4] + J[1692] += dqdci; // dwdot[NO]/d[CH4] + J[1701] += dqdci; // dwdot[CH4]/d[CH4] + J[1702] -= dqdci; // dwdot[CH3]/d[CH4] + // d()/d[CH3] + dqdci = +k_f * sc[17]; + J[1753] -= dqdci; // dwdot[HNO]/d[CH3] + J[1754] += dqdci; // dwdot[NO]/d[CH3] + J[1763] += dqdci; // dwdot[CH4]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3809] += dqdT; // dwdot[CH4]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + + // reaction 485: CH3 + NO <=> H2CN + OH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[28]; + k_f = 1.5e-07 * exp(3.52 * logT - (1987.70582992864) * invT); + dlnkfdT = 3.52 * invT + (1987.70582992864) * invT2; + // reverse + phi_r = sc[4] * sc[52]; + Kc = exp(-g_RT[4] + g_RT[18] + g_RT[28] - g_RT[52]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[28]) + (h_RT[4] + h_RT[52])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[4] += q; // OH + wdot[18] -= q; // NO + wdot[28] -= q; // CH3 + wdot[52] += q; // H2CN + // d()/d[OH] + dqdci = -k_r * sc[52]; + J[252] += dqdci; // dwdot[OH]/d[OH] + J[266] -= dqdci; // dwdot[NO]/d[OH] + J[276] -= dqdci; // dwdot[CH3]/d[OH] + J[300] += dqdci; // dwdot[H2CN]/d[OH] + // d()/d[NO] + dqdci = +k_f * sc[28]; + J[1120] += dqdci; // dwdot[OH]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1144] -= dqdci; // dwdot[CH3]/d[NO] + J[1168] += dqdci; // dwdot[H2CN]/d[NO] + // d()/d[CH3] + dqdci = +k_f * sc[18]; + J[1740] += dqdci; // dwdot[OH]/d[CH3] + J[1754] -= dqdci; // dwdot[NO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1788] += dqdci; // dwdot[H2CN]/d[CH3] + // d()/d[H2CN] + dqdci = -k_r * sc[4]; + J[3228] += dqdci; // dwdot[OH]/d[H2CN] + J[3242] -= dqdci; // dwdot[NO]/d[H2CN] + J[3252] -= dqdci; // dwdot[CH3]/d[H2CN] + J[3276] += dqdci; // dwdot[H2CN]/d[H2CN] + // d()/dT + J[3786] += dqdT; // dwdot[OH]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3834] += dqdT; // dwdot[H2CN]/dT + + // reaction 486: CH3 + NO2 <=> CH3O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[28]; + k_f = 43000000 * exp(-0.2 * logT); + dlnkfdT = -0.2 * invT; + // reverse + phi_r = sc[18] * sc[35]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[28] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[28]) + (h_RT[18] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[28] -= q; // CH3 + wdot[35] += q; // CH3O + // d()/d[NO2] + dqdci = +k_f * sc[28]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[834] -= dqdci; // dwdot[CH3]/d[NO2] + J[841] += dqdci; // dwdot[CH3O]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[35]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1144] -= dqdci; // dwdot[CH3]/d[NO] + J[1151] += dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH3] + dqdci = +k_f * sc[13]; + J[1749] -= dqdci; // dwdot[NO2]/d[CH3] + J[1754] += dqdci; // dwdot[NO]/d[CH3] + J[1764] -= dqdci; // dwdot[CH3]/d[CH3] + J[1771] += dqdci; // dwdot[CH3O]/d[CH3] + // d()/d[CH3O] + dqdci = -k_r * sc[18]; + J[2183] -= dqdci; // dwdot[NO2]/d[CH3O] + J[2188] += dqdci; // dwdot[NO]/d[CH3O] + J[2198] -= dqdci; // dwdot[CH3]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3810] -= dqdT; // dwdot[CH3]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 487: CH2 + NO2 <=> CH2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[31]; + k_f = 59000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[18] * sc[33]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[31] - g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[31]) + (h_RT[18] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[31] -= q; // CH2 + wdot[33] += q; // CH2O + // d()/d[NO2] + dqdci = +k_f * sc[31]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[837] -= dqdci; // dwdot[CH2]/d[NO2] + J[839] += dqdci; // dwdot[CH2O]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[33]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1147] -= dqdci; // dwdot[CH2]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + // d()/d[CH2] + dqdci = +k_f * sc[13]; + J[1935] -= dqdci; // dwdot[NO2]/d[CH2] + J[1940] += dqdci; // dwdot[NO]/d[CH2] + J[1953] -= dqdci; // dwdot[CH2]/d[CH2] + J[1955] += dqdci; // dwdot[CH2O]/d[CH2] + // d()/d[CH2O] + dqdci = -k_r * sc[18]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2064] += dqdci; // dwdot[NO]/d[CH2O] + J[2077] -= dqdci; // dwdot[CH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3813] -= dqdT; // dwdot[CH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + + // reaction 488: CH3O + NO <=> CH2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[35]; + k_f = 7500000 * exp(-(1014.98801492812) * invT); + dlnkfdT = (1014.98801492812) * invT2; + // reverse + phi_r = sc[17] * sc[33]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[35]) + (h_RT[17] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[HNO] + dqdci = -k_r * sc[33]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1087] += dqdci; // dwdot[CH2O]/d[HNO] + J[1089] -= dqdci; // dwdot[CH3O]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[35]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + J[1151] -= dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH2O] + dqdci = -k_r * sc[17]; + J[2063] += dqdci; // dwdot[HNO]/d[CH2O] + J[2064] -= dqdci; // dwdot[NO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[18]; + J[2187] += dqdci; // dwdot[HNO]/d[CH3O] + J[2188] -= dqdci; // dwdot[NO]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 489: CH3O + NO <=> CH2O + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[35]; + k_f = 2500000000000 * exp(-2.56 * logT); + dlnkfdT = -2.56 * invT; + // reverse + phi_r = sc[17] * sc[33]; + Kc = exp(-g_RT[17] + g_RT[18] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[35]) + (h_RT[17] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[HNO] + dqdci = -k_r * sc[33]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1087] += dqdci; // dwdot[CH2O]/d[HNO] + J[1089] -= dqdci; // dwdot[CH3O]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[35]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + J[1151] -= dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH2O] + dqdci = -k_r * sc[17]; + J[2063] += dqdci; // dwdot[HNO]/d[CH2O] + J[2064] -= dqdci; // dwdot[NO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[18]; + J[2187] += dqdci; // dwdot[HNO]/d[CH3O] + J[2188] -= dqdci; // dwdot[NO]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 490: CH3O + NO2 <=> CH2O + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[35]; + k_f = 6000000 * exp(-(1149.85008136378) * invT); + dlnkfdT = (1149.85008136378) * invT2; + // reverse + phi_r = sc[14] * sc[33]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[35]) + (h_RT[14] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[NO2] + dqdci = +k_f * sc[35]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[839] += dqdci; // dwdot[CH2O]/d[NO2] + J[841] -= dqdci; // dwdot[CH3O]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[33]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[901] += dqdci; // dwdot[CH2O]/d[HONO] + J[903] -= dqdci; // dwdot[CH3O]/d[HONO] + // d()/d[CH2O] + dqdci = -k_r * sc[14]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2060] += dqdci; // dwdot[HONO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[13]; + J[2183] -= dqdci; // dwdot[NO2]/d[CH3O] + J[2184] += dqdci; // dwdot[HONO]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 491: CH2OH + NO2 <=> CH2O + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[44]; + k_f = 5000000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[14] * sc[33]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[44]) + (h_RT[14] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[NO2] + dqdci = +k_f * sc[44]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[839] += dqdci; // dwdot[CH2O]/d[NO2] + J[850] -= dqdci; // dwdot[CH2OH]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[33]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[901] += dqdci; // dwdot[CH2O]/d[HONO] + J[912] -= dqdci; // dwdot[CH2OH]/d[HONO] + // d()/d[CH2O] + dqdci = -k_r * sc[14]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2060] += dqdci; // dwdot[HONO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[13]; + J[2741] -= dqdci; // dwdot[NO2]/d[CH2OH] + J[2742] += dqdci; // dwdot[HONO]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 492: CH3O2 + NO <=> CH3O + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[29]; + k_f = 1400000 * exp(-(-359.799916050375) * invT); + dlnkfdT = (-359.799916050375) * invT2; + // reverse + phi_r = sc[13] * sc[35]; + Kc = exp(-g_RT[13] + g_RT[18] + g_RT[29] - g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[29]) + (h_RT[13] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + wdot[29] -= q; // CH3O2 + wdot[35] += q; // CH3O + // d()/d[NO2] + dqdci = -k_r * sc[35]; + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + J[835] -= dqdci; // dwdot[CH3O2]/d[NO2] + J[841] += dqdci; // dwdot[CH3O]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[29]; + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1145] -= dqdci; // dwdot[CH3O2]/d[NO] + J[1151] += dqdci; // dwdot[CH3O]/d[NO] + // d()/d[CH3O2] + dqdci = +k_f * sc[18]; + J[1811] += dqdci; // dwdot[NO2]/d[CH3O2] + J[1816] -= dqdci; // dwdot[NO]/d[CH3O2] + J[1827] -= dqdci; // dwdot[CH3O2]/d[CH3O2] + J[1833] += dqdci; // dwdot[CH3O]/d[CH3O2] + // d()/d[CH3O] + dqdci = -k_r * sc[13]; + J[2183] += dqdci; // dwdot[NO2]/d[CH3O] + J[2188] -= dqdci; // dwdot[NO]/d[CH3O] + J[2199] -= dqdci; // dwdot[CH3O2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3811] -= dqdT; // dwdot[CH3O2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + + // reaction 494: CH3NO2 <=> CH3O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[53]; + k_f = 1.299e+57 * exp(-13.41 * logT - (37016.6179365952) * invT); + dlnkfdT = -13.41 * invT + (37016.6179365952) * invT2; + // reverse + phi_r = sc[18] * sc[35]; + Kc = refC * exp(-g_RT[18] - g_RT[35] + g_RT[53]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[53]) + (h_RT[18] + h_RT[35]) - 1.000000); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[18] += q; // NO + wdot[35] += q; // CH3O + wdot[53] -= q; // CH3NO2 + // d()/d[NO] + dqdci = -k_r * sc[35]; + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1151] += dqdci; // dwdot[CH3O]/d[NO] + J[1169] -= dqdci; // dwdot[CH3NO2]/d[NO] + // d()/d[CH3O] + dqdci = -k_r * sc[18]; + J[2188] += dqdci; // dwdot[NO]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2223] -= dqdci; // dwdot[CH3NO2]/d[CH3O] + // d()/d[CH3NO2] + dqdci = +k_f; + J[3304] += dqdci; // dwdot[NO]/d[CH3NO2] + J[3321] += dqdci; // dwdot[CH3O]/d[CH3NO2] + J[3339] -= dqdci; // dwdot[CH3NO2]/d[CH3NO2] + // d()/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3835] -= dqdT; // dwdot[CH3NO2]/dT + + // reaction 495: CH3OH + NH2 <=> CH3O + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[37]; + k_f = 2.4669e-06 * exp(3.564 * logT - (2080.0712489371) * invT); + dlnkfdT = 3.564 * invT + (2080.0712489371) * invT2; + // reverse + phi_r = sc[11] * sc[35]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[35] + g_RT[37]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[37]) + (h_RT[11] + h_RT[35])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[35] += q; // CH3O + wdot[37] -= q; // CH3OH + // d()/d[NH3] + dqdci = -k_r * sc[35]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[717] += dqdci; // dwdot[CH3O]/d[NH3] + J[719] -= dqdci; // dwdot[CH3OH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[37]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[779] += dqdci; // dwdot[CH3O]/d[NH2] + J[781] -= dqdci; // dwdot[CH3OH]/d[NH2] + // d()/d[CH3O] + dqdci = -k_r * sc[11]; + J[2181] += dqdci; // dwdot[NH3]/d[CH3O] + J[2182] -= dqdci; // dwdot[NH2]/d[CH3O] + J[2205] += dqdci; // dwdot[CH3O]/d[CH3O] + J[2207] -= dqdci; // dwdot[CH3OH]/d[CH3O] + // d()/d[CH3OH] + dqdci = +k_f * sc[12]; + J[2305] += dqdci; // dwdot[NH3]/d[CH3OH] + J[2306] -= dqdci; // dwdot[NH2]/d[CH3OH] + J[2329] += dqdci; // dwdot[CH3O]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3817] += dqdT; // dwdot[CH3O]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + + // reaction 496: CH3OH + NH2 <=> CH2OH + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[37]; + k_f = 3.55145e-06 * exp(3.7243 * logT - (2016.15266804658) * invT); + dlnkfdT = 3.7243 * invT + (2016.15266804658) * invT2; + // reverse + phi_r = sc[11] * sc[44]; + Kc = exp(-g_RT[11] + g_RT[12] + g_RT[37] - g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[37]) + (h_RT[11] + h_RT[44])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[37] -= q; // CH3OH + wdot[44] += q; // CH2OH + // d()/d[NH3] + dqdci = -k_r * sc[44]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[719] -= dqdci; // dwdot[CH3OH]/d[NH3] + J[726] += dqdci; // dwdot[CH2OH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[37]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[781] -= dqdci; // dwdot[CH3OH]/d[NH2] + J[788] += dqdci; // dwdot[CH2OH]/d[NH2] + // d()/d[CH3OH] + dqdci = +k_f * sc[12]; + J[2305] += dqdci; // dwdot[NH3]/d[CH3OH] + J[2306] -= dqdci; // dwdot[NH2]/d[CH3OH] + J[2331] -= dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] += dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = -k_r * sc[11]; + J[2739] += dqdci; // dwdot[NH3]/d[CH2OH] + J[2740] -= dqdci; // dwdot[NH2]/d[CH2OH] + J[2765] -= dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] += dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3819] -= dqdT; // dwdot[CH3OH]/dT + J[3826] += dqdT; // dwdot[CH2OH]/dT + + // reaction 497: CH2OH + NH2 <=> CH2O + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[44]; + k_f = 1.3 * exp(1.94 * logT - (578.699165675428) * invT); + dlnkfdT = 1.94 * invT + (578.699165675428) * invT2; + // reverse + phi_r = sc[11] * sc[33]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[44]) + (h_RT[11] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[33] += q; // CH2O + wdot[44] -= q; // CH2OH + // d()/d[NH3] + dqdci = -k_r * sc[33]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[715] += dqdci; // dwdot[CH2O]/d[NH3] + J[726] -= dqdci; // dwdot[CH2OH]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[44]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[777] += dqdci; // dwdot[CH2O]/d[NH2] + J[788] -= dqdci; // dwdot[CH2OH]/d[NH2] + // d()/d[CH2O] + dqdci = -k_r * sc[11]; + J[2057] += dqdci; // dwdot[NH3]/d[CH2O] + J[2058] -= dqdci; // dwdot[NH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2090] -= dqdci; // dwdot[CH2OH]/d[CH2O] + // d()/d[CH2OH] + dqdci = +k_f * sc[12]; + J[2739] += dqdci; // dwdot[NH3]/d[CH2OH] + J[2740] -= dqdci; // dwdot[NH2]/d[CH2OH] + J[2761] += dqdci; // dwdot[CH2O]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 498: CH2OH + NH2 <=> CH3OH + NH + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[44]; + k_f = 5.6 * exp(1.94 * logT - (7333.37647077218) * invT); + dlnkfdT = 1.94 * invT + (7333.37647077218) * invT2; + // reverse + phi_r = sc[15] * sc[37]; + Kc = exp(g_RT[12] - g_RT[15] - g_RT[37] + g_RT[44]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[44]) + (h_RT[15] + h_RT[37])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[12] -= q; // NH2 + wdot[15] += q; // NH + wdot[37] += q; // CH3OH + wdot[44] -= q; // CH2OH + // d()/d[NH2] + dqdci = +k_f * sc[44]; + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[759] += dqdci; // dwdot[NH]/d[NH2] + J[781] += dqdci; // dwdot[CH3OH]/d[NH2] + J[788] -= dqdci; // dwdot[CH2OH]/d[NH2] + // d()/d[NH] + dqdci = -k_r * sc[37]; + J[942] -= dqdci; // dwdot[NH2]/d[NH] + J[945] += dqdci; // dwdot[NH]/d[NH] + J[967] += dqdci; // dwdot[CH3OH]/d[NH] + J[974] -= dqdci; // dwdot[CH2OH]/d[NH] + // d()/d[CH3OH] + dqdci = -k_r * sc[15]; + J[2306] -= dqdci; // dwdot[NH2]/d[CH3OH] + J[2309] += dqdci; // dwdot[NH]/d[CH3OH] + J[2331] += dqdci; // dwdot[CH3OH]/d[CH3OH] + J[2338] -= dqdci; // dwdot[CH2OH]/d[CH3OH] + // d()/d[CH2OH] + dqdci = +k_f * sc[12]; + J[2740] -= dqdci; // dwdot[NH2]/d[CH2OH] + J[2743] += dqdci; // dwdot[NH]/d[CH2OH] + J[2765] += dqdci; // dwdot[CH3OH]/d[CH2OH] + J[2772] -= dqdci; // dwdot[CH2OH]/d[CH2OH] + // d()/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3797] += dqdT; // dwdot[NH]/dT + J[3819] += dqdT; // dwdot[CH3OH]/dT + J[3826] -= dqdT; // dwdot[CH2OH]/dT + + // reaction 499: CH3O + NH2 <=> CH2O + NH3 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[12] * sc[35]; + k_f = 3.3 * exp(1.94 * logT - (-578.699165675428) * invT); + dlnkfdT = 1.94 * invT + (-578.699165675428) * invT2; + // reverse + phi_r = sc[11] * sc[33]; + Kc = exp(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[35]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[12] + h_RT[35]) + (h_RT[11] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[11] += q; // NH3 + wdot[12] -= q; // NH2 + wdot[33] += q; // CH2O + wdot[35] -= q; // CH3O + // d()/d[NH3] + dqdci = -k_r * sc[33]; + J[693] += dqdci; // dwdot[NH3]/d[NH3] + J[694] -= dqdci; // dwdot[NH2]/d[NH3] + J[715] += dqdci; // dwdot[CH2O]/d[NH3] + J[717] -= dqdci; // dwdot[CH3O]/d[NH3] + // d()/d[NH2] + dqdci = +k_f * sc[35]; + J[755] += dqdci; // dwdot[NH3]/d[NH2] + J[756] -= dqdci; // dwdot[NH2]/d[NH2] + J[777] += dqdci; // dwdot[CH2O]/d[NH2] + J[779] -= dqdci; // dwdot[CH3O]/d[NH2] + // d()/d[CH2O] + dqdci = -k_r * sc[11]; + J[2057] += dqdci; // dwdot[NH3]/d[CH2O] + J[2058] -= dqdci; // dwdot[NH2]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2081] -= dqdci; // dwdot[CH3O]/d[CH2O] + // d()/d[CH3O] + dqdci = +k_f * sc[12]; + J[2181] += dqdci; // dwdot[NH3]/d[CH3O] + J[2182] -= dqdci; // dwdot[NH2]/d[CH3O] + J[2203] += dqdci; // dwdot[CH2O]/d[CH3O] + J[2205] -= dqdci; // dwdot[CH3O]/d[CH3O] + // d()/dT + J[3793] += dqdT; // dwdot[NH3]/dT + J[3794] -= dqdT; // dwdot[NH2]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3817] -= dqdT; // dwdot[CH3O]/dT + + // reaction 500: H2CN + O2 <=> CH2O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[6] * sc[52]; + k_f = 3000000 * exp(-(2999.67454486193) * invT); + dlnkfdT = (2999.67454486193) * invT2; + // reverse + phi_r = sc[18] * sc[33]; + Kc = exp(g_RT[6] - g_RT[18] - g_RT[33] + g_RT[52]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[6] + h_RT[52]) + (h_RT[18] + h_RT[33])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[6] -= q; // O2 + wdot[18] += q; // NO + wdot[33] += q; // CH2O + wdot[52] -= q; // H2CN + // d()/d[O2] + dqdci = +k_f * sc[52]; + J[378] -= dqdci; // dwdot[O2]/d[O2] + J[390] += dqdci; // dwdot[NO]/d[O2] + J[405] += dqdci; // dwdot[CH2O]/d[O2] + J[424] -= dqdci; // dwdot[H2CN]/d[O2] + // d()/d[NO] + dqdci = -k_r * sc[33]; + J[1122] -= dqdci; // dwdot[O2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1149] += dqdci; // dwdot[CH2O]/d[NO] + J[1168] -= dqdci; // dwdot[H2CN]/d[NO] + // d()/d[CH2O] + dqdci = -k_r * sc[18]; + J[2052] -= dqdci; // dwdot[O2]/d[CH2O] + J[2064] += dqdci; // dwdot[NO]/d[CH2O] + J[2079] += dqdci; // dwdot[CH2O]/d[CH2O] + J[2098] -= dqdci; // dwdot[H2CN]/d[CH2O] + // d()/d[H2CN] + dqdci = +k_f * sc[6]; + J[3230] -= dqdci; // dwdot[O2]/d[H2CN] + J[3242] += dqdci; // dwdot[NO]/d[H2CN] + J[3257] += dqdci; // dwdot[CH2O]/d[H2CN] + J[3276] -= dqdci; // dwdot[H2CN]/d[H2CN] + // d()/dT + J[3788] -= dqdT; // dwdot[O2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3815] += dqdT; // dwdot[CH2O]/dT + J[3834] -= dqdT; // dwdot[H2CN]/dT + + // reaction 501: C2H6 + NO2 <=> C2H5 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[39]; + k_f = 3.3e-06 * exp(3.84 * logT - (12026.8783127328) * invT); + dlnkfdT = 3.84 * invT + (12026.8783127328) * invT2; + // reverse + phi_r = sc[14] * sc[38]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[39]) + (h_RT[14] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[NO2] + dqdci = +k_f * sc[39]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[844] += dqdci; // dwdot[C2H5]/d[NO2] + J[845] -= dqdci; // dwdot[C2H6]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[38]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[906] += dqdci; // dwdot[C2H5]/d[HONO] + J[907] -= dqdci; // dwdot[C2H6]/d[HONO] + // d()/d[C2H5] + dqdci = -k_r * sc[14]; + J[2369] -= dqdci; // dwdot[NO2]/d[C2H5] + J[2370] += dqdci; // dwdot[HONO]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[13]; + J[2431] -= dqdci; // dwdot[NO2]/d[C2H6] + J[2432] += dqdci; // dwdot[HONO]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 502: C2H6 + NO2 <=> C2H5 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[39]; + k_f = 8.5e-05 * exp(3.45 * logT - (16102.933305751) * invT); + dlnkfdT = 3.45 * invT + (16102.933305751) * invT2; + // reverse + phi_r = sc[14] * sc[38]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[38] + g_RT[39]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[39]) + (h_RT[14] + h_RT[38])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[38] += q; // C2H5 + wdot[39] -= q; // C2H6 + // d()/d[NO2] + dqdci = +k_f * sc[39]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[844] += dqdci; // dwdot[C2H5]/d[NO2] + J[845] -= dqdci; // dwdot[C2H6]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[38]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[906] += dqdci; // dwdot[C2H5]/d[HONO] + J[907] -= dqdci; // dwdot[C2H6]/d[HONO] + // d()/d[C2H5] + dqdci = -k_r * sc[14]; + J[2369] -= dqdci; // dwdot[NO2]/d[C2H5] + J[2370] += dqdci; // dwdot[HONO]/d[C2H5] + J[2394] += dqdci; // dwdot[C2H5]/d[C2H5] + J[2395] -= dqdci; // dwdot[C2H6]/d[C2H5] + // d()/d[C2H6] + dqdci = +k_f * sc[13]; + J[2431] -= dqdci; // dwdot[NO2]/d[C2H6] + J[2432] += dqdci; // dwdot[HONO]/d[C2H6] + J[2456] += dqdci; // dwdot[C2H5]/d[C2H6] + J[2457] -= dqdci; // dwdot[C2H6]/d[C2H6] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3820] += dqdT; // dwdot[C2H5]/dT + J[3821] -= dqdT; // dwdot[C2H6]/dT + + // reaction 503: C2H5 + NO2 <=> C2H5O + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[38]; + k_f = 40000000 * exp(-0.2 * logT); + dlnkfdT = -0.2 * invT; + // reverse + phi_r = sc[18] * sc[47]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[38] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[38]) + (h_RT[18] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[38] -= q; // C2H5 + wdot[47] += q; // C2H5O + // d()/d[NO2] + dqdci = +k_f * sc[38]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[844] -= dqdci; // dwdot[C2H5]/d[NO2] + J[853] += dqdci; // dwdot[C2H5O]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[47]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1154] -= dqdci; // dwdot[C2H5]/d[NO] + J[1163] += dqdci; // dwdot[C2H5O]/d[NO] + // d()/d[C2H5] + dqdci = +k_f * sc[13]; + J[2369] -= dqdci; // dwdot[NO2]/d[C2H5] + J[2374] += dqdci; // dwdot[NO]/d[C2H5] + J[2394] -= dqdci; // dwdot[C2H5]/d[C2H5] + J[2403] += dqdci; // dwdot[C2H5O]/d[C2H5] + // d()/d[C2H5O] + dqdci = -k_r * sc[18]; + J[2927] -= dqdci; // dwdot[NO2]/d[C2H5O] + J[2932] += dqdci; // dwdot[NO]/d[C2H5O] + J[2952] -= dqdci; // dwdot[C2H5]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3820] -= dqdT; // dwdot[C2H5]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 504: C2H5O + NO <=> CH3CHO + HNO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[47]; + k_f = 6600000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[17] * sc[48]; + Kc = exp(-g_RT[17] + g_RT[18] + g_RT[47] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[47]) + (h_RT[17] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] += q; // HNO + wdot[18] -= q; // NO + wdot[47] -= q; // C2H5O + wdot[48] += q; // CH3CHO + // d()/d[HNO] + dqdci = -k_r * sc[48]; + J[1071] += dqdci; // dwdot[HNO]/d[HNO] + J[1072] -= dqdci; // dwdot[NO]/d[HNO] + J[1101] -= dqdci; // dwdot[C2H5O]/d[HNO] + J[1102] += dqdci; // dwdot[CH3CHO]/d[HNO] + // d()/d[NO] + dqdci = +k_f * sc[47]; + J[1133] += dqdci; // dwdot[HNO]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1163] -= dqdci; // dwdot[C2H5O]/d[NO] + J[1164] += dqdci; // dwdot[CH3CHO]/d[NO] + // d()/d[C2H5O] + dqdci = +k_f * sc[18]; + J[2931] += dqdci; // dwdot[HNO]/d[C2H5O] + J[2932] -= dqdci; // dwdot[NO]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] += dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = -k_r * sc[17]; + J[2993] += dqdci; // dwdot[HNO]/d[CH3CHO] + J[2994] -= dqdci; // dwdot[NO]/d[CH3CHO] + J[3023] -= dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3799] += dqdT; // dwdot[HNO]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 505: C2H5O + NO2 <=> CH3CHO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[47]; + k_f = 1700000; + dlnkfdT = 0.0; + // reverse + phi_r = sc[14] * sc[48]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[47] - g_RT[48]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[47]) + (h_RT[14] + h_RT[48])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[47] -= q; // C2H5O + wdot[48] += q; // CH3CHO + // d()/d[NO2] + dqdci = +k_f * sc[47]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[853] -= dqdci; // dwdot[C2H5O]/d[NO2] + J[854] += dqdci; // dwdot[CH3CHO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[48]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[915] -= dqdci; // dwdot[C2H5O]/d[HONO] + J[916] += dqdci; // dwdot[CH3CHO]/d[HONO] + // d()/d[C2H5O] + dqdci = +k_f * sc[13]; + J[2927] -= dqdci; // dwdot[NO2]/d[C2H5O] + J[2928] += dqdci; // dwdot[HONO]/d[C2H5O] + J[2961] -= dqdci; // dwdot[C2H5O]/d[C2H5O] + J[2962] += dqdci; // dwdot[CH3CHO]/d[C2H5O] + // d()/d[CH3CHO] + dqdci = -k_r * sc[14]; + J[2989] -= dqdci; // dwdot[NO2]/d[CH3CHO] + J[2990] += dqdci; // dwdot[HONO]/d[CH3CHO] + J[3023] -= dqdci; // dwdot[C2H5O]/d[CH3CHO] + J[3024] += dqdci; // dwdot[CH3CHO]/d[CH3CHO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3829] -= dqdT; // dwdot[C2H5O]/dT + J[3830] += dqdT; // dwdot[CH3CHO]/dT + + // reaction 506: CH2CHO + NO2 <=> CH2CO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[41]; + k_f = 2000000000 * exp(-0.68 * logT - (719.599832100749) * invT); + dlnkfdT = -0.68 * invT + (719.599832100749) * invT2; + // reverse + phi_r = sc[14] * sc[42]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[41] - g_RT[42]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[41]) + (h_RT[14] + h_RT[42])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[41] -= q; // CH2CHO + wdot[42] += q; // CH2CO + // d()/d[NO2] + dqdci = +k_f * sc[41]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[847] -= dqdci; // dwdot[CH2CHO]/d[NO2] + J[848] += dqdci; // dwdot[CH2CO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[42]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[909] -= dqdci; // dwdot[CH2CHO]/d[HONO] + J[910] += dqdci; // dwdot[CH2CO]/d[HONO] + // d()/d[CH2CHO] + dqdci = +k_f * sc[13]; + J[2555] -= dqdci; // dwdot[NO2]/d[CH2CHO] + J[2556] += dqdci; // dwdot[HONO]/d[CH2CHO] + J[2583] -= dqdci; // dwdot[CH2CHO]/d[CH2CHO] + J[2584] += dqdci; // dwdot[CH2CO]/d[CH2CHO] + // d()/d[CH2CO] + dqdci = -k_r * sc[14]; + J[2617] -= dqdci; // dwdot[NO2]/d[CH2CO] + J[2618] += dqdci; // dwdot[HONO]/d[CH2CO] + J[2645] -= dqdci; // dwdot[CH2CHO]/d[CH2CO] + J[2646] += dqdci; // dwdot[CH2CO]/d[CH2CO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3823] -= dqdT; // dwdot[CH2CHO]/dT + J[3824] += dqdT; // dwdot[CH2CO]/dT + + // reaction 507: C2H5O2 + NO <=> C2H5O + NO2 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[18] * sc[45]; + k_f = 1400000 * exp(-(-359.799916050375) * invT); + dlnkfdT = (-359.799916050375) * invT2; + // reverse + phi_r = sc[13] * sc[47]; + Kc = exp(-g_RT[13] + g_RT[18] + g_RT[45] - g_RT[47]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[18] + h_RT[45]) + (h_RT[13] + h_RT[47])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] += q; // NO2 + wdot[18] -= q; // NO + wdot[45] -= q; // C2H5O2 + wdot[47] += q; // C2H5O + // d()/d[NO2] + dqdci = -k_r * sc[47]; + J[819] += dqdci; // dwdot[NO2]/d[NO2] + J[824] -= dqdci; // dwdot[NO]/d[NO2] + J[851] -= dqdci; // dwdot[C2H5O2]/d[NO2] + J[853] += dqdci; // dwdot[C2H5O]/d[NO2] + // d()/d[NO] + dqdci = +k_f * sc[45]; + J[1129] += dqdci; // dwdot[NO2]/d[NO] + J[1134] -= dqdci; // dwdot[NO]/d[NO] + J[1161] -= dqdci; // dwdot[C2H5O2]/d[NO] + J[1163] += dqdci; // dwdot[C2H5O]/d[NO] + // d()/d[C2H5O2] + dqdci = +k_f * sc[18]; + J[2803] += dqdci; // dwdot[NO2]/d[C2H5O2] + J[2808] -= dqdci; // dwdot[NO]/d[C2H5O2] + J[2835] -= dqdci; // dwdot[C2H5O2]/d[C2H5O2] + J[2837] += dqdci; // dwdot[C2H5O]/d[C2H5O2] + // d()/d[C2H5O] + dqdci = -k_r * sc[13]; + J[2927] += dqdci; // dwdot[NO2]/d[C2H5O] + J[2932] -= dqdci; // dwdot[NO]/d[C2H5O] + J[2959] -= dqdci; // dwdot[C2H5O2]/d[C2H5O] + J[2961] += dqdci; // dwdot[C2H5O]/d[C2H5O] + // d()/dT + J[3795] += dqdT; // dwdot[NO2]/dT + J[3800] -= dqdT; // dwdot[NO]/dT + J[3827] -= dqdT; // dwdot[C2H5O2]/dT + J[3829] += dqdT; // dwdot[C2H5O]/dT + + // reaction 508: C2H4 + NO2 <=> C2H3 + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[34]; + k_f = 3.1698e-05 * exp(3.7653 * logT - (16010.3917609095) * invT); + dlnkfdT = 3.7653 * invT + (16010.3917609095) * invT2; + // reverse + phi_r = sc[14] * sc[40]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[34] - g_RT[40]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[34]) + (h_RT[14] + h_RT[40])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[34] -= q; // C2H4 + wdot[40] += q; // C2H3 + // d()/d[NO2] + dqdci = +k_f * sc[34]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[840] -= dqdci; // dwdot[C2H4]/d[NO2] + J[846] += dqdci; // dwdot[C2H3]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[40]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[902] -= dqdci; // dwdot[C2H4]/d[HONO] + J[908] += dqdci; // dwdot[C2H3]/d[HONO] + // d()/d[C2H4] + dqdci = +k_f * sc[13]; + J[2121] -= dqdci; // dwdot[NO2]/d[C2H4] + J[2122] += dqdci; // dwdot[HONO]/d[C2H4] + J[2142] -= dqdci; // dwdot[C2H4]/d[C2H4] + J[2148] += dqdci; // dwdot[C2H3]/d[C2H4] + // d()/d[C2H3] + dqdci = -k_r * sc[14]; + J[2493] -= dqdci; // dwdot[NO2]/d[C2H3] + J[2494] += dqdci; // dwdot[HONO]/d[C2H3] + J[2514] -= dqdci; // dwdot[C2H4]/d[C2H3] + J[2520] += dqdci; // dwdot[C2H3]/d[C2H3] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3816] -= dqdT; // dwdot[C2H4]/dT + J[3822] += dqdT; // dwdot[C2H3]/dT + + // reaction 509: CH2CO + NO2 <=> HCCO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[42]; + k_f = 3.1698e-05 * exp(3.7653 * logT - (16010.3917609095) * invT); + dlnkfdT = 3.7653 * invT + (16010.3917609095) * invT2; + // reverse + phi_r = sc[14] * sc[49]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[42] - g_RT[49]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[42]) + (h_RT[14] + h_RT[49])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[42] -= q; // CH2CO + wdot[49] += q; // HCCO + // d()/d[NO2] + dqdci = +k_f * sc[42]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[848] -= dqdci; // dwdot[CH2CO]/d[NO2] + J[855] += dqdci; // dwdot[HCCO]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[49]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[910] -= dqdci; // dwdot[CH2CO]/d[HONO] + J[917] += dqdci; // dwdot[HCCO]/d[HONO] + // d()/d[CH2CO] + dqdci = +k_f * sc[13]; + J[2617] -= dqdci; // dwdot[NO2]/d[CH2CO] + J[2618] += dqdci; // dwdot[HONO]/d[CH2CO] + J[2646] -= dqdci; // dwdot[CH2CO]/d[CH2CO] + J[2653] += dqdci; // dwdot[HCCO]/d[CH2CO] + // d()/d[HCCO] + dqdci = -k_r * sc[14]; + J[3051] -= dqdci; // dwdot[NO2]/d[HCCO] + J[3052] += dqdci; // dwdot[HONO]/d[HCCO] + J[3080] -= dqdci; // dwdot[CH2CO]/d[HCCO] + J[3087] += dqdci; // dwdot[HCCO]/d[HCCO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3824] -= dqdT; // dwdot[CH2CO]/dT + J[3831] += dqdT; // dwdot[HCCO]/dT + + // reaction 510: CH2O + NO2 <=> HCO + HONO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[33]; + k_f = 0.0016 * exp(2.77 * logT - (6909.1648214988) * invT); + dlnkfdT = 2.77 * invT + (6909.1648214988) * invT2; + // reverse + phi_r = sc[14] * sc[32]; + Kc = exp(g_RT[13] - g_RT[14] - g_RT[32] + g_RT[33]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[33]) + (h_RT[14] + h_RT[32])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[32] += q; // HCO + wdot[33] -= q; // CH2O + // d()/d[NO2] + dqdci = +k_f * sc[33]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[838] += dqdci; // dwdot[HCO]/d[NO2] + J[839] -= dqdci; // dwdot[CH2O]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[32]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[900] += dqdci; // dwdot[HCO]/d[HONO] + J[901] -= dqdci; // dwdot[CH2O]/d[HONO] + // d()/d[HCO] + dqdci = -k_r * sc[14]; + J[1997] -= dqdci; // dwdot[NO2]/d[HCO] + J[1998] += dqdci; // dwdot[HONO]/d[HCO] + J[2016] += dqdci; // dwdot[HCO]/d[HCO] + J[2017] -= dqdci; // dwdot[CH2O]/d[HCO] + // d()/d[CH2O] + dqdci = +k_f * sc[13]; + J[2059] -= dqdci; // dwdot[NO2]/d[CH2O] + J[2060] += dqdci; // dwdot[HONO]/d[CH2O] + J[2078] += dqdci; // dwdot[HCO]/d[CH2O] + J[2079] -= dqdci; // dwdot[CH2O]/d[CH2O] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3814] += dqdT; // dwdot[HCO]/dT + J[3815] -= dqdT; // dwdot[CH2O]/dT + + // reaction 511: C2H3 + NO2 <=> CH2CHO + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[40]; + k_f = 12000000 * exp(-0.2 * logT); + dlnkfdT = -0.2 * invT; + // reverse + phi_r = sc[18] * sc[41]; + Kc = exp(g_RT[13] - g_RT[18] + g_RT[40] - g_RT[41]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[40]) + (h_RT[18] + h_RT[41])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[18] += q; // NO + wdot[40] -= q; // C2H3 + wdot[41] += q; // CH2CHO + // d()/d[NO2] + dqdci = +k_f * sc[40]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[824] += dqdci; // dwdot[NO]/d[NO2] + J[846] -= dqdci; // dwdot[C2H3]/d[NO2] + J[847] += dqdci; // dwdot[CH2CHO]/d[NO2] + // d()/d[NO] + dqdci = -k_r * sc[41]; + J[1129] -= dqdci; // dwdot[NO2]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1156] -= dqdci; // dwdot[C2H3]/d[NO] + J[1157] += dqdci; // dwdot[CH2CHO]/d[NO] + // d()/d[C2H3] + dqdci = +k_f * sc[13]; + J[2493] -= dqdci; // dwdot[NO2]/d[C2H3] + J[2498] += dqdci; // dwdot[NO]/d[C2H3] + J[2520] -= dqdci; // dwdot[C2H3]/d[C2H3] + J[2521] += dqdci; // dwdot[CH2CHO]/d[C2H3] + // d()/d[CH2CHO] + dqdci = -k_r * sc[18]; + J[2555] -= dqdci; // dwdot[NO2]/d[CH2CHO] + J[2560] += dqdci; // dwdot[NO]/d[CH2CHO] + J[2582] -= dqdci; // dwdot[C2H3]/d[CH2CHO] + J[2583] += dqdci; // dwdot[CH2CHO]/d[CH2CHO] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3822] -= dqdT; // dwdot[C2H3]/dT + J[3823] += dqdT; // dwdot[CH2CHO]/dT + + // reaction 512: C3H8 + NO2 <=> HONO + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 6.175e-06 * exp(3.83 * logT - (12127.5216458937) * invT); + dlnkfdT = 3.83 * invT + (12127.5216458937) * invT2; + // reverse + phi_r = sc[14] * sc[51]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[857] += dqdci; // dwdot[NC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[51]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[919] += dqdci; // dwdot[NC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[14]; + J[3175] -= dqdci; // dwdot[NO2]/d[NC3H7] + J[3176] += dqdci; // dwdot[HONO]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 513: C3H8 + NO2 <=> HONO + NC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 0.0001225 * exp(3.5 * logT - (16404.8633052339) * invT); + dlnkfdT = 3.5 * invT + (16404.8633052339) * invT2; + // reverse + phi_r = sc[14] * sc[51]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[51])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[51] += q; // NC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[857] += dqdci; // dwdot[NC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[51]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[919] += dqdci; // dwdot[NC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] += dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = -k_r * sc[14]; + J[3175] -= dqdci; // dwdot[NO2]/d[NC3H7] + J[3176] += dqdci; // dwdot[HONO]/d[NC3H7] + J[3212] -= dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] += dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3833] += dqdT; // dwdot[NC3H7]/dT + + // reaction 514: C3H8 + NO2 <=> HONO + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 4.125e-06 * exp(3.69 * logT - (10617.8716484796) * invT); + dlnkfdT = 3.69 * invT + (10617.8716484796) * invT2; + // reverse + phi_r = sc[14] * sc[55]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[861] += dqdci; // dwdot[IC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[55]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[923] += dqdci; // dwdot[IC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[14]; + J[3423] -= dqdci; // dwdot[NO2]/d[IC3H7] + J[3424] += dqdci; // dwdot[HONO]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 515: C3H8 + NO2 <=> HONO + IC3H7 + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[13] * sc[50]; + k_f = 4.5e-05 * exp(3.38 * logT - (14995.8566409806) * invT); + dlnkfdT = 3.38 * invT + (14995.8566409806) * invT2; + // reverse + phi_r = sc[14] * sc[55]; + Kc = exp(g_RT[13] - g_RT[14] + g_RT[50] - g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[13] + h_RT[50]) + (h_RT[14] + h_RT[55])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[13] -= q; // NO2 + wdot[14] += q; // HONO + wdot[50] -= q; // C3H8 + wdot[55] += q; // IC3H7 + // d()/d[NO2] + dqdci = +k_f * sc[50]; + J[819] -= dqdci; // dwdot[NO2]/d[NO2] + J[820] += dqdci; // dwdot[HONO]/d[NO2] + J[856] -= dqdci; // dwdot[C3H8]/d[NO2] + J[861] += dqdci; // dwdot[IC3H7]/d[NO2] + // d()/d[HONO] + dqdci = -k_r * sc[55]; + J[881] -= dqdci; // dwdot[NO2]/d[HONO] + J[882] += dqdci; // dwdot[HONO]/d[HONO] + J[918] -= dqdci; // dwdot[C3H8]/d[HONO] + J[923] += dqdci; // dwdot[IC3H7]/d[HONO] + // d()/d[C3H8] + dqdci = +k_f * sc[13]; + J[3113] -= dqdci; // dwdot[NO2]/d[C3H8] + J[3114] += dqdci; // dwdot[HONO]/d[C3H8] + J[3150] -= dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] += dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = -k_r * sc[14]; + J[3423] -= dqdci; // dwdot[NO2]/d[IC3H7] + J[3424] += dqdci; // dwdot[HONO]/d[IC3H7] + J[3460] -= dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] += dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3795] -= dqdT; // dwdot[NO2]/dT + J[3796] += dqdT; // dwdot[HONO]/dT + J[3832] -= dqdT; // dwdot[C3H8]/dT + J[3837] += dqdT; // dwdot[IC3H7]/dT + + // reaction 516: HNO + NC3H7 <=> C3H8 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[51]; + k_f = 150000 * exp(0.76 * logT - (175.119399700042) * invT); + dlnkfdT = 0.76 * invT + (175.119399700042) * invT2; + // reverse + phi_r = sc[18] * sc[50]; + Kc = exp(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[51]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[51]) + (h_RT[18] + h_RT[50])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[50] += q; // C3H8 + wdot[51] -= q; // NC3H7 + // d()/d[HNO] + dqdci = +k_f * sc[51]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1104] += dqdci; // dwdot[C3H8]/d[HNO] + J[1105] -= dqdci; // dwdot[NC3H7]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[50]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1166] += dqdci; // dwdot[C3H8]/d[NO] + J[1167] -= dqdci; // dwdot[NC3H7]/d[NO] + // d()/d[C3H8] + dqdci = -k_r * sc[18]; + J[3117] -= dqdci; // dwdot[HNO]/d[C3H8] + J[3118] += dqdci; // dwdot[NO]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3151] -= dqdci; // dwdot[NC3H7]/d[C3H8] + // d()/d[NC3H7] + dqdci = +k_f * sc[17]; + J[3179] -= dqdci; // dwdot[HNO]/d[NC3H7] + J[3180] += dqdci; // dwdot[NO]/d[NC3H7] + J[3212] += dqdci; // dwdot[C3H8]/d[NC3H7] + J[3213] -= dqdci; // dwdot[NC3H7]/d[NC3H7] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3833] -= dqdT; // dwdot[NC3H7]/dT + + // reaction 517: HNO + IC3H7 <=> C3H8 + NO + // a non-third-body and non-pressure-fall-off reaction + // forward + phi_f = sc[17] * sc[55]; + k_f = 150000 * exp(0.76 * logT - (175.119399700042) * invT); + dlnkfdT = 0.76 * invT + (175.119399700042) * invT2; + // reverse + phi_r = sc[18] * sc[50]; + Kc = exp(g_RT[17] - g_RT[18] - g_RT[50] + g_RT[55]); + k_r = k_f / Kc; + dlnKcdT = invT * (-(h_RT[17] + h_RT[55]) + (h_RT[18] + h_RT[50])); + dkrdT = (dlnkfdT - dlnKcdT) * k_r; + // rate of progress + q = k_f * phi_f - k_r * phi_r; + dqdT = (dlnkfdT * k_f * phi_f - dkrdT * phi_r); + // update wdot + wdot[17] -= q; // HNO + wdot[18] += q; // NO + wdot[50] += q; // C3H8 + wdot[55] -= q; // IC3H7 + // d()/d[HNO] + dqdci = +k_f * sc[55]; + J[1071] -= dqdci; // dwdot[HNO]/d[HNO] + J[1072] += dqdci; // dwdot[NO]/d[HNO] + J[1104] += dqdci; // dwdot[C3H8]/d[HNO] + J[1109] -= dqdci; // dwdot[IC3H7]/d[HNO] + // d()/d[NO] + dqdci = -k_r * sc[50]; + J[1133] -= dqdci; // dwdot[HNO]/d[NO] + J[1134] += dqdci; // dwdot[NO]/d[NO] + J[1166] += dqdci; // dwdot[C3H8]/d[NO] + J[1171] -= dqdci; // dwdot[IC3H7]/d[NO] + // d()/d[C3H8] + dqdci = -k_r * sc[18]; + J[3117] -= dqdci; // dwdot[HNO]/d[C3H8] + J[3118] += dqdci; // dwdot[NO]/d[C3H8] + J[3150] += dqdci; // dwdot[C3H8]/d[C3H8] + J[3155] -= dqdci; // dwdot[IC3H7]/d[C3H8] + // d()/d[IC3H7] + dqdci = +k_f * sc[17]; + J[3427] -= dqdci; // dwdot[HNO]/d[IC3H7] + J[3428] += dqdci; // dwdot[NO]/d[IC3H7] + J[3460] += dqdci; // dwdot[C3H8]/d[IC3H7] + J[3465] -= dqdci; // dwdot[IC3H7]/d[IC3H7] + // d()/dT + J[3799] -= dqdT; // dwdot[HNO]/dT + J[3800] += dqdT; // dwdot[NO]/dT + J[3832] += dqdT; // dwdot[C3H8]/dT + J[3837] -= dqdT; // dwdot[IC3H7]/dT + + amrex::Real c_R[61], dcRdT[61], e_RT[61]; + amrex::Real* eh_RT; + if (consP == 1) { + cp_R(c_R, T); + dcvpRdT(dcRdT, T); + eh_RT = &h_RT[0]; + } else { + cv_R(c_R, T); + dcvpRdT(dcRdT, T); + speciesInternalEnergy(e_RT, T); + eh_RT = &e_RT[0]; + } + + amrex::Real cmix = 0.0, ehmix = 0.0, dcmixdT = 0.0, dehmixdT = 0.0; + for (int k = 0; k < 61; ++k) { + cmix += c_R[k] * sc[k]; + dcmixdT += dcRdT[k] * sc[k]; + ehmix += eh_RT[k] * wdot[k]; + dehmixdT += invT * (c_R[k] - eh_RT[k]) * wdot[k] + eh_RT[k] * J[3782 + k]; + } + + amrex::Real cmixinv = 1.0 / cmix; + amrex::Real tmp1 = ehmix * cmixinv; + amrex::Real tmp3 = cmixinv * T; + amrex::Real tmp2 = tmp1 * tmp3; + amrex::Real dehmixdc; + // dTdot/d[X] + for (int k = 0; k < 61; ++k) { + dehmixdc = 0.0; + for (int m = 0; m < 61; ++m) { + dehmixdc += eh_RT[m] * J[k * 62 + m]; + } + J[k * 62 + 61] = tmp2 * c_R[k] - tmp3 * dehmixdc; + } + // dTdot/dT + J[3843] = -tmp1 + tmp2 * dcmixdT - tmp3 * dehmixdT; +#else + amrex::Abort(); +#endif +} + +// compute the reaction Jacobian +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +DWDOT( + amrex::Real* J, + const amrex::Real* sc, + const amrex::Real* Tp, + const int* consP) +{ + amrex::Real c[61]; + + for (int k = 0; k < 61; k++) { + c[k] = 1.e6 * sc[k]; + } + + aJacobian(J, c, *Tp, *consP); + + // dwdot[k]/dT + // dTdot/d[X] + for (int k = 0; k < 61; k++) { + J[3782 + k] *= 1.e-6; + J[k * 62 + 61] *= 1.e6; + } +} + +// Transport function declarations + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetLENIMC(int* LENIMC) +{ + *LENIMC = 247; +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetLENRMC(int* LENRMC) +{ + *LENRMC = 73078; +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetNO(int* NO) +{ + *NO = 4; +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetKK(int* KK) +{ + *KK = 61; +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetNLITE(int* NLITE) +{ + *NLITE = 3; +} + +// Patm in ergs/cm3 +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetPATM(amrex::Real* PATM) +{ + *PATM = 0.1013250000000000E+07; +} + +// the molecular weights in g/mol +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetWT(amrex::Real* WT) +{ + WT[0] = 4.00260200E+00; + WT[1] = 2.01600000E+00; + WT[2] = 1.00800000E+00; + WT[3] = 1.59990000E+01; + WT[4] = 1.70070000E+01; + WT[5] = 1.80150000E+01; + WT[6] = 3.19980000E+01; + WT[7] = 2.80140000E+01; + WT[8] = 3.99500000E+01; + WT[9] = 3.40140000E+01; + WT[10] = 3.30060000E+01; + WT[11] = 1.70310000E+01; + WT[12] = 1.60230000E+01; + WT[13] = 4.60050000E+01; + WT[14] = 4.70130000E+01; + WT[15] = 1.50150000E+01; + WT[16] = 1.40070000E+01; + WT[17] = 3.10140000E+01; + WT[18] = 3.00060000E+01; + WT[19] = 3.20220000E+01; + WT[20] = 2.90220000E+01; + WT[21] = 4.40130000E+01; + WT[22] = 3.00300000E+01; + WT[23] = 3.10380000E+01; + WT[24] = 3.20460000E+01; + WT[25] = 4.40090000E+01; + WT[26] = 2.80100000E+01; + WT[27] = 1.60430000E+01; + WT[28] = 1.50350000E+01; + WT[29] = 4.70330000E+01; + WT[30] = 4.80410000E+01; + WT[31] = 1.40270000E+01; + WT[32] = 2.90180000E+01; + WT[33] = 3.00260000E+01; + WT[34] = 2.80540000E+01; + WT[35] = 3.10340000E+01; + WT[36] = 4.70330000E+01; + WT[37] = 3.20420000E+01; + WT[38] = 2.90620000E+01; + WT[39] = 3.00700000E+01; + WT[40] = 2.70460000E+01; + WT[41] = 4.30450000E+01; + WT[42] = 4.20370000E+01; + WT[43] = 2.60380000E+01; + WT[44] = 3.10340000E+01; + WT[45] = 6.10600000E+01; + WT[46] = 6.20680000E+01; + WT[47] = 4.50610000E+01; + WT[48] = 4.40530000E+01; + WT[49] = 4.10290000E+01; + WT[50] = 4.40970000E+01; + WT[51] = 4.30890000E+01; + WT[52] = 2.80340000E+01; + WT[53] = 6.10400000E+01; + WT[54] = 7.50870000E+01; + WT[55] = 4.30890000E+01; + WT[56] = 4.20810000E+01; + WT[57] = 7.50870000E+01; + WT[58] = 1.07085000E+02; + WT[59] = 7.30710000E+01; + WT[60] = 9.00780000E+01; +} + +// the lennard-jones potential well depth eps/kb in K +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetEPS(amrex::Real* EPS) +{ + EPS[0] = 1.14400000E+01; + EPS[1] = 3.04690000E+02; + EPS[2] = 5.41670000E+02; + EPS[3] = 2.35690000E+02; + EPS[4] = 5.14600000E+02; + EPS[5] = 6.37060000E+02; + EPS[6] = 6.76420000E+02; + EPS[7] = 9.78400000E+01; + EPS[8] = 1.27700000E+02; + EPS[9] = 1.36115000E+03; + EPS[10] = 9.63000000E+02; + EPS[11] = 4.81000000E+02; + EPS[12] = 8.00000000E+01; + EPS[13] = 3.33590000E+02; + EPS[14] = 3.50000000E+02; + EPS[15] = 8.00000000E+01; + EPS[16] = 7.14000000E+01; + EPS[17] = 1.70000000E+02; + EPS[18] = 1.39320000E+02; + EPS[19] = 1.16700000E+02; + EPS[20] = 7.14000000E+01; + EPS[21] = 2.32400000E+02; + EPS[22] = 7.14000000E+01; + EPS[23] = 2.00000000E+02; + EPS[24] = 2.05000000E+02; + EPS[25] = 2.44000000E+02; + EPS[26] = 9.81000000E+01; + EPS[27] = 1.41400000E+02; + EPS[28] = 1.44000000E+02; + EPS[29] = 4.81800000E+02; + EPS[30] = 4.81800000E+02; + EPS[31] = 1.44000000E+02; + EPS[32] = 4.98000000E+02; + EPS[33] = 4.98000000E+02; + EPS[34] = 2.38400000E+02; + EPS[35] = 4.17000000E+02; + EPS[36] = 2.38400000E+02; + EPS[37] = 4.81800000E+02; + EPS[38] = 2.47500000E+02; + EPS[39] = 2.47500000E+02; + EPS[40] = 2.65300000E+02; + EPS[41] = 4.36000000E+02; + EPS[42] = 4.36000000E+02; + EPS[43] = 2.65300000E+02; + EPS[44] = 4.17000000E+02; + EPS[45] = 4.70600000E+02; + EPS[46] = 4.70600000E+02; + EPS[47] = 4.70600000E+02; + EPS[48] = 4.36000000E+02; + EPS[49] = 1.50000000E+02; + EPS[50] = 3.03400000E+02; + EPS[51] = 3.03400000E+02; + EPS[52] = 5.69000000E+02; + EPS[53] = 2.32400000E+02; + EPS[54] = 4.81500000E+02; + EPS[55] = 3.03400000E+02; + EPS[56] = 3.07800000E+02; + EPS[57] = 4.35200000E+02; + EPS[58] = 4.35200000E+02; + EPS[59] = 4.59900000E+02; + EPS[60] = 4.64200000E+02; +} + +// the lennard-jones collision diameter in Angstroms +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetSIG(amrex::Real* SIG) +{ + SIG[0] = 2.71000000E+00; + SIG[1] = 2.19000000E+00; + SIG[2] = 1.84000000E+00; + SIG[3] = 2.48000000E+00; + SIG[4] = 2.58000000E+00; + SIG[5] = 2.94000000E+00; + SIG[6] = 3.07000000E+00; + SIG[7] = 3.61000000E+00; + SIG[8] = 3.46000000E+00; + SIG[9] = 3.18000000E+00; + SIG[10] = 3.13000000E+00; + SIG[11] = 2.92000000E+00; + SIG[12] = 2.65000000E+00; + SIG[13] = 3.85000000E+00; + SIG[14] = 3.95000000E+00; + SIG[15] = 2.65000000E+00; + SIG[16] = 3.30000000E+00; + SIG[17] = 3.43000000E+00; + SIG[18] = 3.34000000E+00; + SIG[19] = 3.49000000E+00; + SIG[20] = 3.80000000E+00; + SIG[21] = 3.83000000E+00; + SIG[22] = 3.80000000E+00; + SIG[23] = 3.90000000E+00; + SIG[24] = 4.23000000E+00; + SIG[25] = 3.76000000E+00; + SIG[26] = 3.65000000E+00; + SIG[27] = 3.75000000E+00; + SIG[28] = 3.80000000E+00; + SIG[29] = 3.63000000E+00; + SIG[30] = 3.63000000E+00; + SIG[31] = 3.80000000E+00; + SIG[32] = 3.59000000E+00; + SIG[33] = 3.59000000E+00; + SIG[34] = 3.50000000E+00; + SIG[35] = 3.69000000E+00; + SIG[36] = 3.50000000E+00; + SIG[37] = 3.63000000E+00; + SIG[38] = 4.35000000E+00; + SIG[39] = 4.35000000E+00; + SIG[40] = 3.72000000E+00; + SIG[41] = 3.97000000E+00; + SIG[42] = 3.97000000E+00; + SIG[43] = 3.72000000E+00; + SIG[44] = 3.69000000E+00; + SIG[45] = 4.41000000E+00; + SIG[46] = 4.41000000E+00; + SIG[47] = 4.41000000E+00; + SIG[48] = 3.97000000E+00; + SIG[49] = 2.50000000E+00; + SIG[50] = 4.81000000E+00; + SIG[51] = 4.81000000E+00; + SIG[52] = 3.63000000E+00; + SIG[53] = 3.83000000E+00; + SIG[54] = 5.00000000E+00; + SIG[55] = 4.81000000E+00; + SIG[56] = 4.14000000E+00; + SIG[57] = 4.66000000E+00; + SIG[58] = 4.66000000E+00; + SIG[59] = 5.00000000E+00; + SIG[60] = 5.01000000E+00; +} + +// the dipole moment in Debye +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetDIP(amrex::Real* DIP) +{ + DIP[0] = 0.00000000E+00; + DIP[1] = 0.00000000E+00; + DIP[2] = 0.00000000E+00; + DIP[3] = 0.00000000E+00; + DIP[4] = 1.64000000E+00; + DIP[5] = 1.85000000E+00; + DIP[6] = 0.00000000E+00; + DIP[7] = 0.00000000E+00; + DIP[8] = 0.00000000E+00; + DIP[9] = 1.70000000E+00; + DIP[10] = 2.15000000E+00; + DIP[11] = 1.47000000E+00; + DIP[12] = 0.00000000E+00; + DIP[13] = 4.00000000E-01; + DIP[14] = 1.64000000E+00; + DIP[15] = 0.00000000E+00; + DIP[16] = 0.00000000E+00; + DIP[17] = 1.62000000E+00; + DIP[18] = 2.00000000E-01; + DIP[19] = 0.00000000E+00; + DIP[20] = 0.00000000E+00; + DIP[21] = 0.00000000E+00; + DIP[22] = 0.00000000E+00; + DIP[23] = 0.00000000E+00; + DIP[24] = 0.00000000E+00; + DIP[25] = 0.00000000E+00; + DIP[26] = 0.00000000E+00; + DIP[27] = 0.00000000E+00; + DIP[28] = 0.00000000E+00; + DIP[29] = 0.00000000E+00; + DIP[30] = 0.00000000E+00; + DIP[31] = 0.00000000E+00; + DIP[32] = 0.00000000E+00; + DIP[33] = 0.00000000E+00; + DIP[34] = 0.00000000E+00; + DIP[35] = 1.70000000E+00; + DIP[36] = 0.00000000E+00; + DIP[37] = 0.00000000E+00; + DIP[38] = 0.00000000E+00; + DIP[39] = 0.00000000E+00; + DIP[40] = 0.00000000E+00; + DIP[41] = 0.00000000E+00; + DIP[42] = 0.00000000E+00; + DIP[43] = 0.00000000E+00; + DIP[44] = 1.70000000E+00; + DIP[45] = 0.00000000E+00; + DIP[46] = 0.00000000E+00; + DIP[47] = 0.00000000E+00; + DIP[48] = 0.00000000E+00; + DIP[49] = 0.00000000E+00; + DIP[50] = 0.00000000E+00; + DIP[51] = 0.00000000E+00; + DIP[52] = 0.00000000E+00; + DIP[53] = 0.00000000E+00; + DIP[54] = 1.70000000E+00; + DIP[55] = 0.00000000E+00; + DIP[56] = 0.00000000E+00; + DIP[57] = 2.70000000E+00; + DIP[58] = 2.70000000E+00; + DIP[59] = 0.00000000E+00; + DIP[60] = 2.60000000E+00; +} + +// the polarizability in cubic Angstroms +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetPOL(amrex::Real* POL) +{ + POL[0] = 2.00000000E-01; + POL[1] = 7.80000000E-01; + POL[2] = 6.70000000E-01; + POL[3] = 7.40000000E-01; + POL[4] = 1.08000000E+00; + POL[5] = 1.41000000E+00; + POL[6] = 1.49000000E+00; + POL[7] = 1.76000000E+00; + POL[8] = 1.61000000E+00; + POL[9] = 2.24000000E+00; + POL[10] = 1.96000000E+00; + POL[11] = 0.00000000E+00; + POL[12] = 2.26000000E+00; + POL[13] = 0.00000000E+00; + POL[14] = 0.00000000E+00; + POL[15] = 0.00000000E+00; + POL[16] = 0.00000000E+00; + POL[17] = 0.00000000E+00; + POL[18] = 1.76000000E+00; + POL[19] = 0.00000000E+00; + POL[20] = 0.00000000E+00; + POL[21] = 0.00000000E+00; + POL[22] = 0.00000000E+00; + POL[23] = 0.00000000E+00; + POL[24] = 4.26000000E+00; + POL[25] = 2.65000000E+00; + POL[26] = 1.95000000E+00; + POL[27] = 2.60000000E+00; + POL[28] = 0.00000000E+00; + POL[29] = 0.00000000E+00; + POL[30] = 0.00000000E+00; + POL[31] = 0.00000000E+00; + POL[32] = 0.00000000E+00; + POL[33] = 0.00000000E+00; + POL[34] = 0.00000000E+00; + POL[35] = 0.00000000E+00; + POL[36] = 0.00000000E+00; + POL[37] = 0.00000000E+00; + POL[38] = 0.00000000E+00; + POL[39] = 0.00000000E+00; + POL[40] = 0.00000000E+00; + POL[41] = 0.00000000E+00; + POL[42] = 0.00000000E+00; + POL[43] = 0.00000000E+00; + POL[44] = 0.00000000E+00; + POL[45] = 0.00000000E+00; + POL[46] = 0.00000000E+00; + POL[47] = 0.00000000E+00; + POL[48] = 0.00000000E+00; + POL[49] = 0.00000000E+00; + POL[50] = 0.00000000E+00; + POL[51] = 0.00000000E+00; + POL[52] = 0.00000000E+00; + POL[53] = 0.00000000E+00; + POL[54] = 0.00000000E+00; + POL[55] = 0.00000000E+00; + POL[56] = 0.00000000E+00; + POL[57] = 0.00000000E+00; + POL[58] = 0.00000000E+00; + POL[59] = 0.00000000E+00; + POL[60] = 0.00000000E+00; +} + +// the rotational relaxation collision number at 298 K +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetZROT(amrex::Real* ZROT) +{ + ZROT[0] = 2.00000000E+00; + ZROT[1] = 2.80000000E+02; + ZROT[2] = 0.00000000E+00; + ZROT[3] = 0.00000000E+00; + ZROT[4] = 0.00000000E+00; + ZROT[5] = 4.00000000E+00; + ZROT[6] = 3.80000000E+00; + ZROT[7] = 4.00000000E+00; + ZROT[8] = 2.00000000E+00; + ZROT[9] = 3.80000000E+00; + ZROT[10] = 3.80000000E+00; + ZROT[11] = 1.00000000E+01; + ZROT[12] = 4.00000000E+00; + ZROT[13] = 1.00000000E+00; + ZROT[14] = 1.00000000E+00; + ZROT[15] = 4.00000000E+00; + ZROT[16] = 0.00000000E+00; + ZROT[17] = 1.00000000E+00; + ZROT[18] = 4.00000000E+00; + ZROT[19] = 1.00000000E+00; + ZROT[20] = 1.00000000E+00; + ZROT[21] = 1.00000000E+00; + ZROT[22] = 1.00000000E+00; + ZROT[23] = 1.00000000E+00; + ZROT[24] = 1.50000000E+00; + ZROT[25] = 2.10000000E+00; + ZROT[26] = 1.80000000E+00; + ZROT[27] = 1.30000000E+01; + ZROT[28] = 0.00000000E+00; + ZROT[29] = 1.00000000E+00; + ZROT[30] = 1.00000000E+00; + ZROT[31] = 0.00000000E+00; + ZROT[32] = 0.00000000E+00; + ZROT[33] = 2.00000000E+00; + ZROT[34] = 1.50000000E+00; + ZROT[35] = 2.00000000E+00; + ZROT[36] = 1.50000000E+00; + ZROT[37] = 1.00000000E+00; + ZROT[38] = 1.50000000E+00; + ZROT[39] = 1.50000000E+00; + ZROT[40] = 1.00000000E+00; + ZROT[41] = 2.00000000E+00; + ZROT[42] = 2.00000000E+00; + ZROT[43] = 2.50000000E+00; + ZROT[44] = 2.00000000E+00; + ZROT[45] = 1.50000000E+00; + ZROT[46] = 1.50000000E+00; + ZROT[47] = 1.50000000E+00; + ZROT[48] = 2.00000000E+00; + ZROT[49] = 1.00000000E+00; + ZROT[50] = 1.00000000E+00; + ZROT[51] = 1.00000000E+00; + ZROT[52] = 1.00000000E+00; + ZROT[53] = 1.00000000E+00; + ZROT[54] = 1.00000000E+00; + ZROT[55] = 1.00000000E+00; + ZROT[56] = 1.00000000E+00; + ZROT[57] = 1.00000000E+00; + ZROT[58] = 1.00000000E+00; + ZROT[59] = 1.00000000E+00; + ZROT[60] = 1.00000000E+00; +} + +// 0: monoatomic, 1: linear, 2: nonlinear +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetNLIN(int* NLIN) +{ + NLIN[0] = 0; + NLIN[1] = 1; + NLIN[2] = 0; + NLIN[3] = 0; + NLIN[4] = 1; + NLIN[5] = 2; + NLIN[6] = 1; + NLIN[7] = 1; + NLIN[8] = 0; + NLIN[9] = 2; + NLIN[10] = 2; + NLIN[11] = 2; + NLIN[12] = 2; + NLIN[13] = 2; + NLIN[14] = 2; + NLIN[15] = 1; + NLIN[16] = 0; + NLIN[17] = 2; + NLIN[18] = 1; + NLIN[19] = 2; + NLIN[20] = 2; + NLIN[21] = 1; + NLIN[22] = 2; + NLIN[23] = 2; + NLIN[24] = 2; + NLIN[25] = 1; + NLIN[26] = 1; + NLIN[27] = 2; + NLIN[28] = 1; + NLIN[29] = 2; + NLIN[30] = 2; + NLIN[31] = 1; + NLIN[32] = 2; + NLIN[33] = 2; + NLIN[34] = 2; + NLIN[35] = 2; + NLIN[36] = 2; + NLIN[37] = 2; + NLIN[38] = 2; + NLIN[39] = 2; + NLIN[40] = 2; + NLIN[41] = 2; + NLIN[42] = 2; + NLIN[43] = 1; + NLIN[44] = 2; + NLIN[45] = 2; + NLIN[46] = 2; + NLIN[47] = 2; + NLIN[48] = 2; + NLIN[49] = 2; + NLIN[50] = 2; + NLIN[51] = 2; + NLIN[52] = 1; + NLIN[53] = 2; + NLIN[54] = 2; + NLIN[55] = 2; + NLIN[56] = 2; + NLIN[57] = 2; + NLIN[58] = 2; + NLIN[59] = 2; + NLIN[60] = 2; +} + +// Poly fits for the viscosities, dim NO*KK +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetCOFETA(amrex::Real* COFETA) +{ + COFETA[0] = -1.30411879E+01; + COFETA[1] = 1.00523875E+00; + COFETA[2] = -5.97659762E-02; + COFETA[3] = 3.28015250E-03; + COFETA[4] = -2.52089071E+01; + COFETA[5] = 5.27580943E+00; + COFETA[6] = -5.73582771E-01; + COFETA[7] = 2.37365598E-02; + COFETA[8] = -1.82915456E+01; + COFETA[9] = 1.81680410E+00; + COFETA[10] = -3.61836416E-02; + COFETA[11] = -3.09378633E-03; + COFETA[12] = -2.35075119E+01; + COFETA[13] = 5.09950577E+00; + COFETA[14] = -5.70829764E-01; + COFETA[15] = 2.44387341E-02; + COFETA[16] = -1.23467483E+01; + COFETA[17] = -5.44339888E-01; + COFETA[18] = 3.01963953E-01; + COFETA[19] = -1.86950648E-02; + COFETA[20] = -1.03206530E+01; + COFETA[21] = -1.46865559E+00; + COFETA[22] = 4.26337560E-01; + COFETA[23] = -2.42650473E-02; + COFETA[24] = -1.12586862E+01; + COFETA[25] = -1.01296359E+00; + COFETA[26] = 3.71778830E-01; + COFETA[27] = -2.23194431E-02; + COFETA[28] = -1.65816724E+01; + COFETA[29] = 2.39741886E+00; + COFETA[30] = -2.35440243E-01; + COFETA[31] = 1.05402447E-02; + COFETA[32] = -1.85067889E+01; + COFETA[33] = 3.23658119E+00; + COFETA[34] = -3.44801671E-01; + COFETA[35] = 1.52954546E-02; + COFETA[36] = 1.81004946E+00; + COFETA[37] = -6.40382626E+00; + COFETA[38] = 1.07485169E+00; + COFETA[39] = -5.19316766E-02; + COFETA[40] = -4.39221516E+00; + COFETA[41] = -3.89837405E+00; + COFETA[42] = 7.51956334E-01; + COFETA[43] = -3.84117998E-02; + COFETA[44] = -1.62012713E+01; + COFETA[45] = 1.18120432E+00; + COFETA[46] = 4.63884727E-02; + COFETA[47] = -6.59117057E-03; + COFETA[48] = -1.50178050E+01; + COFETA[49] = 1.92606504E+00; + COFETA[50] = -1.73487476E-01; + COFETA[51] = 7.82572931E-03; + COFETA[52] = -2.45509208E+01; + COFETA[53] = 5.10028542E+00; + COFETA[54] = -5.40583753E-01; + COFETA[55] = 2.18910490E-02; + COFETA[56] = -2.23120300E+01; + COFETA[57] = 4.03935781E+00; + COFETA[58] = -3.82464283E-01; + COFETA[59] = 1.42274740E-02; + COFETA[60] = -1.50502927E+01; + COFETA[61] = 1.92606504E+00; + COFETA[62] = -1.73487476E-01; + COFETA[63] = 7.82572931E-03; + COFETA[64] = -1.49311168E+01; + COFETA[65] = 1.69625877E+00; + COFETA[66] = -1.42936462E-01; + COFETA[67] = 6.47223426E-03; + COFETA[68] = -2.36699071E+01; + COFETA[69] = 4.84172256E+00; + COFETA[70] = -5.12532456E-01; + COFETA[71] = 2.09477827E-02; + COFETA[72] = -1.93558950E+01; + COFETA[73] = 3.53110505E+00; + COFETA[74] = -3.82759969E-01; + COFETA[75] = 1.69306531E-02; + COFETA[76] = -1.77681341E+01; + COFETA[77] = 2.90334768E+00; + COFETA[78] = -3.01373404E-01; + COFETA[79] = 1.34067714E-02; + COFETA[80] = -1.48490255E+01; + COFETA[81] = 1.69625877E+00; + COFETA[82] = -1.42936462E-01; + COFETA[83] = 6.47223426E-03; + COFETA[84] = -2.38026499E+01; + COFETA[85] = 5.08149651E+00; + COFETA[86] = -5.69446240E-01; + COFETA[87] = 2.44183705E-02; + COFETA[88] = -1.48319542E+01; + COFETA[89] = 1.69625877E+00; + COFETA[90] = -1.42936462E-01; + COFETA[91] = 6.47223426E-03; + COFETA[92] = -2.28201370E+01; + COFETA[93] = 4.68007883E+00; + COFETA[94] = -5.23982071E-01; + COFETA[95] = 2.27205629E-02; + COFETA[96] = -2.31744337E+01; + COFETA[97] = 4.75234877E+00; + COFETA[98] = -5.32490068E-01; + COFETA[99] = 2.30536067E-02; + COFETA[100] = -2.39999136E+01; + COFETA[101] = 5.14359547E+00; + COFETA[102] = -5.74269731E-01; + COFETA[103] = 2.44937679E-02; + COFETA[104] = -1.66188439E+01; + COFETA[105] = 2.40307799E+00; + COFETA[106] = -2.36167638E-01; + COFETA[107] = 1.05714061E-02; + COFETA[108] = -2.00116023E+01; + COFETA[109] = 3.57220167E+00; + COFETA[110] = -3.87936446E-01; + COFETA[111] = 1.71483254E-02; + COFETA[112] = -2.02316522E+01; + COFETA[113] = 3.63241793E+00; + COFETA[114] = -3.95581049E-01; + COFETA[115] = 1.74725495E-02; + COFETA[116] = -2.03747638E+01; + COFETA[117] = 3.03946431E+00; + COFETA[118] = -2.16994867E-01; + COFETA[119] = 5.61394012E-03; + COFETA[120] = -2.03641611E+01; + COFETA[121] = 3.03946431E+00; + COFETA[122] = -2.16994867E-01; + COFETA[123] = 5.61394012E-03; + COFETA[124] = -2.02663506E+01; + COFETA[125] = 3.63241793E+00; + COFETA[126] = -3.95581049E-01; + COFETA[127] = 1.74725495E-02; + COFETA[128] = -1.98501400E+01; + COFETA[129] = 2.69480162E+00; + COFETA[130] = -1.65880845E-01; + COFETA[131] = 3.14504769E-03; + COFETA[132] = -1.98330663E+01; + COFETA[133] = 2.69480162E+00; + COFETA[134] = -1.65880845E-01; + COFETA[135] = 3.14504769E-03; + COFETA[136] = -2.39713379E+01; + COFETA[137] = 5.11436059E+00; + COFETA[138] = -5.71999954E-01; + COFETA[139] = 2.44581334E-02; + COFETA[140] = -1.99945964E+01; + COFETA[141] = 2.86923161E+00; + COFETA[142] = -2.03325438E-01; + COFETA[143] = 5.39055928E-03; + COFETA[144] = -2.37129788E+01; + COFETA[145] = 5.11436059E+00; + COFETA[146] = -5.71999954E-01; + COFETA[147] = 2.44581334E-02; + COFETA[148] = -2.05666648E+01; + COFETA[149] = 3.03946431E+00; + COFETA[150] = -2.16994867E-01; + COFETA[151] = 5.61394012E-03; + COFETA[152] = -2.45602668E+01; + COFETA[153] = 5.15878990E+00; + COFETA[154] = -5.75274341E-01; + COFETA[155] = 2.44975136E-02; + COFETA[156] = -2.45432185E+01; + COFETA[157] = 5.15878990E+00; + COFETA[158] = -5.75274341E-01; + COFETA[159] = 2.44975136E-02; + COFETA[160] = -2.47502621E+01; + COFETA[161] = 5.30039568E+00; + COFETA[162] = -5.89273639E-01; + COFETA[163] = 2.49261407E-02; + COFETA[164] = -2.23277248E+01; + COFETA[165] = 3.86433912E+00; + COFETA[166] = -3.41553983E-01; + COFETA[167] = 1.17083447E-02; + COFETA[168] = -2.23395728E+01; + COFETA[169] = 3.86433912E+00; + COFETA[170] = -3.41553983E-01; + COFETA[171] = 1.17083447E-02; + COFETA[172] = -2.47692531E+01; + COFETA[173] = 5.30039568E+00; + COFETA[174] = -5.89273639E-01; + COFETA[175] = 2.49261407E-02; + COFETA[176] = -1.99945964E+01; + COFETA[177] = 2.86923161E+00; + COFETA[178] = -2.03325438E-01; + COFETA[179] = 5.39055928E-03; + COFETA[180] = -2.10981590E+01; + COFETA[181] = 3.25726898E+00; + COFETA[182] = -2.49519605E-01; + COFETA[183] = 7.19215196E-03; + COFETA[184] = -2.10899722E+01; + COFETA[185] = 3.25726898E+00; + COFETA[186] = -2.49519605E-01; + COFETA[187] = 7.19215196E-03; + COFETA[188] = -2.12500789E+01; + COFETA[189] = 3.25726898E+00; + COFETA[190] = -2.49519605E-01; + COFETA[191] = 7.19215196E-03; + COFETA[192] = -2.23161511E+01; + COFETA[193] = 3.86433912E+00; + COFETA[194] = -3.41553983E-01; + COFETA[195] = 1.17083447E-02; + COFETA[196] = -1.92183918E+01; + COFETA[197] = 3.75164499E+00; + COFETA[198] = -4.10390993E-01; + COFETA[199] = 1.80861665E-02; + COFETA[200] = -2.52347406E+01; + COFETA[201] = 5.27749097E+00; + COFETA[202] = -5.74219215E-01; + COFETA[203] = 2.37811608E-02; + COFETA[204] = -2.52463026E+01; + COFETA[205] = 5.27749097E+00; + COFETA[206] = -5.74219215E-01; + COFETA[207] = 2.37811608E-02; + COFETA[208] = -1.67469760E+01; + COFETA[209] = 1.25414938E+00; + COFETA[210] = 4.57994226E-02; + COFETA[211] = -6.99199537E-03; + COFETA[212] = -2.36391277E+01; + COFETA[213] = 5.08149651E+00; + COFETA[214] = -5.69446240E-01; + COFETA[215] = 2.44183705E-02; + COFETA[216] = -2.00359140E+01; + COFETA[217] = 2.73387249E+00; + COFETA[218] = -1.75748565E-01; + COFETA[219] = 3.77557609E-03; + COFETA[220] = -2.52463026E+01; + COFETA[221] = 5.27749097E+00; + COFETA[222] = -5.74219215E-01; + COFETA[223] = 2.37811608E-02; + COFETA[224] = -2.49727930E+01; + COFETA[225] = 5.27067543E+00; + COFETA[226] = -5.71909526E-01; + COFETA[227] = 2.36230940E-02; + COFETA[228] = -1.85752552E+01; + COFETA[229] = 2.19315148E+00; + COFETA[230] = -1.02752859E-01; + COFETA[231] = 5.40647781E-04; + COFETA[232] = -1.83977675E+01; + COFETA[233] = 2.19315148E+00; + COFETA[234] = -1.02752859E-01; + COFETA[235] = 5.40647781E-04; + COFETA[236] = -2.16834040E+01; + COFETA[237] = 3.45799509E+00; + COFETA[238] = -2.79698698E-01; + COFETA[239] = 8.66425546E-03; + COFETA[240] = -1.89669811E+01; + COFETA[241] = 2.33104629E+00; + COFETA[242] = -1.21445805E-01; + COFETA[243] = 1.36899001E-03; +} + +// Poly fits for the conductivities, dim NO*KK +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetCOFLAM(amrex::Real* COFLAM) +{ + COFLAM[0] = 5.12971626E+00; + COFLAM[1] = 1.00523875E+00; + COFLAM[2] = -5.97659762E-02; + COFLAM[3] = 3.28015250E-03; + COFLAM[4] = -1.47588824E+00; + COFLAM[5] = 3.51803001E+00; + COFLAM[6] = -3.66039376E-01; + COFLAM[7] = 1.67715256E-02; + COFLAM[8] = 1.25833508E+00; + COFLAM[9] = 1.81680410E+00; + COFLAM[10] = -3.61836416E-02; + COFLAM[11] = -3.09378633E-03; + COFLAM[12] = -6.72218930E+00; + COFLAM[13] = 5.09950577E+00; + COFLAM[14] = -5.70829764E-01; + COFLAM[15] = 2.44387341E-02; + COFLAM[16] = 1.49522946E+01; + COFLAM[17] = -4.89396546E+00; + COFLAM[18] = 8.93828072E-01; + COFLAM[19] = -4.44851110E-02; + COFLAM[20] = 2.28503397E+01; + COFLAM[21] = -8.72528045E+00; + COFLAM[22] = 1.48536644E+00; + COFLAM[23] = -7.36867803E-02; + COFLAM[24] = 1.95121795E+00; + COFLAM[25] = 9.86953505E-02; + COFLAM[26] = 2.40738441E-01; + COFLAM[27] = -1.65322852E-02; + COFLAM[28] = 1.27466728E+01; + COFLAM[29] = -3.43485627E+00; + COFLAM[30] = 6.30340274E-01; + COFLAM[31] = -3.11265715E-02; + COFLAM[32] = -2.63656875E+00; + COFLAM[33] = 3.23658119E+00; + COFLAM[34] = -3.44801671E-01; + COFLAM[35] = 1.52954546E-02; + COFLAM[36] = 1.65575317E+01; + COFLAM[37] = -6.44082084E+00; + COFLAM[38] = 1.18861732E+00; + COFLAM[39] = -6.06593113E-02; + COFLAM[40] = 9.32505138E+00; + COFLAM[41] = -3.26681986E+00; + COFLAM[42] = 7.28008126E-01; + COFLAM[43] = -3.87990653E-02; + COFLAM[44] = 1.59294389E+01; + COFLAM[45] = -6.20125428E+00; + COFLAM[46] = 1.21357352E+00; + COFLAM[47] = -6.48072359E-02; + COFLAM[48] = 2.07189559E+01; + COFLAM[49] = -6.51340472E+00; + COFLAM[50] = 1.07360723E+00; + COFLAM[51] = -5.13908980E-02; + COFLAM[52] = -1.25897691E+01; + COFLAM[53] = 6.12365980E+00; + COFLAM[54] = -5.78655208E-01; + COFLAM[55] = 1.98463659E-02; + COFLAM[56] = -8.34540546E+00; + COFLAM[57] = 4.27908147E+00; + COFLAM[58] = -3.14560639E-01; + COFLAM[59] = 7.78068525E-03; + COFLAM[60] = 1.33671197E+01; + COFLAM[61] = -2.98235819E+00; + COFLAM[62] = 5.20506881E-01; + COFLAM[63] = -2.38052574E-02; + COFLAM[64] = 1.98717485E+00; + COFLAM[65] = 1.69625877E+00; + COFLAM[66] = -1.42936462E-01; + COFLAM[67] = 6.47223426E-03; + COFLAM[68] = 3.77024651E+00; + COFLAM[69] = -5.66954983E-01; + COFLAM[70] = 3.39171302E-01; + COFLAM[71] = -2.11573393E-02; + COFLAM[72] = 8.23336159E+00; + COFLAM[73] = -1.64672096E+00; + COFLAM[74] = 4.02081087E-01; + COFLAM[75] = -2.15884376E-02; + COFLAM[76] = 8.32103851E+00; + COFLAM[77] = -2.11676373E+00; + COFLAM[78] = 5.35453238E-01; + COFLAM[79] = -2.98758068E-02; + COFLAM[80] = 1.33207511E+01; + COFLAM[81] = -4.11467577E+00; + COFLAM[82] = 7.89489085E-01; + COFLAM[83] = -4.09176984E-02; + COFLAM[84] = -1.08863443E+01; + COFLAM[85] = 5.71840879E+00; + COFLAM[86] = -5.50076599E-01; + COFLAM[87] = 1.95335563E-02; + COFLAM[88] = 1.33585709E+01; + COFLAM[89] = -4.71529004E+00; + COFLAM[90] = 9.53049210E-01; + COFLAM[91] = -5.14088962E-02; + COFLAM[92] = 5.50695663E+00; + COFLAM[93] = -1.27684737E+00; + COFLAM[94] = 4.46782838E-01; + COFLAM[95] = -2.65843436E-02; + COFLAM[96] = -9.82252640E+00; + COFLAM[97] = 4.95004499E+00; + COFLAM[98] = -3.91273276E-01; + COFLAM[99] = 1.09891346E-02; + COFLAM[100] = -1.18304203E+01; + COFLAM[101] = 6.10635246E+00; + COFLAM[102] = -6.04316449E-01; + COFLAM[103] = 2.22256624E-02; + COFLAM[104] = 1.14462548E+01; + COFLAM[105] = -2.95025063E+00; + COFLAM[106] = 5.69952119E-01; + COFLAM[107] = -2.86630378E-02; + COFLAM[108] = 1.07392561E+01; + COFLAM[109] = -3.75495113E+00; + COFLAM[110] = 8.44677954E-01; + COFLAM[111] = -4.65824172E-02; + COFLAM[112] = 1.32973930E+01; + COFLAM[113] = -4.31770435E+00; + COFLAM[114] = 8.57562657E-01; + COFLAM[115] = -4.51644079E-02; + COFLAM[116] = -6.77399274E+00; + COFLAM[117] = 2.87576351E+00; + COFLAM[118] = -4.64961030E-03; + COFLAM[119] = -1.10075462E-02; + COFLAM[120] = -1.13593400E+01; + COFLAM[121] = 4.94563499E+00; + COFLAM[122] = -3.03186254E-01; + COFLAM[123] = 3.20247167E-03; + COFLAM[124] = 1.20224444E+01; + COFLAM[125] = -3.30094988E+00; + COFLAM[126] = 6.45975229E-01; + COFLAM[127] = -3.27238775E-02; + COFLAM[128] = 8.27224219E-01; + COFLAM[129] = 3.85910772E-01; + COFLAM[130] = 2.21634732E-01; + COFLAM[131] = -1.60598803E-02; + COFLAM[132] = 4.51875848E+00; + COFLAM[133] = -1.97787333E+00; + COFLAM[134] = 6.74373498E-01; + COFLAM[135] = -4.24597405E-02; + COFLAM[136] = -1.23226798E+01; + COFLAM[137] = 5.59458340E+00; + COFLAM[138] = -4.07519716E-01; + COFLAM[139] = 8.62947465E-03; + COFLAM[140] = -1.10587028E+01; + COFLAM[141] = 4.78793775E+00; + COFLAM[142] = -2.82998801E-01; + COFLAM[143] = 2.34922792E-03; + COFLAM[144] = -1.56688115E+01; + COFLAM[145] = 7.86925633E+00; + COFLAM[146] = -8.31994447E-01; + COFLAM[147] = 3.21111949E-02; + COFLAM[148] = -4.32128793E+00; + COFLAM[149] = 1.60428062E+00; + COFLAM[150] = 2.03041511E-01; + COFLAM[151] = -2.15373220E-02; + COFLAM[152] = -1.25580559E+01; + COFLAM[153] = 5.48022633E+00; + COFLAM[154] = -3.84622578E-01; + COFLAM[155] = 7.42236908E-03; + COFLAM[156] = -1.18806802E+01; + COFLAM[157] = 5.13666657E+00; + COFLAM[158] = -3.21562627E-01; + COFLAM[159] = 3.83066142E-03; + COFLAM[160] = -1.02202901E+01; + COFLAM[161] = 4.98374237E+00; + COFLAM[162] = -3.69125339E-01; + COFLAM[163] = 8.64715623E-03; + COFLAM[164] = -1.48898688E+01; + COFLAM[165] = 6.47728797E+00; + COFLAM[166] = -5.32351247E-01; + COFLAM[167] = 1.43820330E-02; + COFLAM[168] = 2.52273428E+00; + COFLAM[169] = -4.42013021E-01; + COFLAM[170] = 3.74725508E-01; + COFLAM[171] = -2.52668608E-02; + COFLAM[172] = -9.49262404E+00; + COFLAM[173] = 5.26374394E+00; + COFLAM[174] = -4.88311060E-01; + COFLAM[175] = 1.74812615E-02; + COFLAM[176] = -5.47275147E+00; + COFLAM[177] = 2.84485285E+00; + COFLAM[178] = -6.57854286E-02; + COFLAM[179] = -5.49905475E-03; + COFLAM[180] = -1.52629649E+01; + COFLAM[181] = 6.38863704E+00; + COFLAM[182] = -4.91906324E-01; + COFLAM[183] = 1.14351226E-02; + COFLAM[184] = -1.39935364E+01; + COFLAM[185] = 5.93661042E+00; + COFLAM[186] = -4.34608686E-01; + COFLAM[187] = 9.03271887E-03; + COFLAM[188] = -6.68688872E+00; + COFLAM[189] = 2.69259233E+00; + COFLAM[190] = 3.42713800E-02; + COFLAM[191] = -1.32642000E-02; + COFLAM[192] = -9.88396235E+00; + COFLAM[193] = 4.13890943E+00; + COFLAM[194] = -1.74918796E-01; + COFLAM[195] = -3.28392968E-03; + COFLAM[196] = -4.98663012E+00; + COFLAM[197] = 4.04399280E+00; + COFLAM[198] = -3.56718088E-01; + COFLAM[199] = 1.24662555E-02; + COFLAM[200] = -1.63941523E+01; + COFLAM[201] = 6.86632512E+00; + COFLAM[202] = -5.45823702E-01; + COFLAM[203] = 1.34583749E-02; + COFLAM[204] = -1.61178635E+01; + COFLAM[205] = 6.87128885E+00; + COFLAM[206] = -5.65223906E-01; + COFLAM[207] = 1.50890334E-02; + COFLAM[208] = 1.84077935E+00; + COFLAM[209] = -7.32665657E-01; + COFLAM[210] = 4.84655093E-01; + COFLAM[211] = -3.29732945E-02; + COFLAM[212] = -1.74461940E+01; + COFLAM[213] = 7.83765586E+00; + COFLAM[214] = -7.42723574E-01; + COFLAM[215] = 2.47098096E-02; + COFLAM[216] = -1.44058686E+01; + COFLAM[217] = 5.86706502E+00; + COFLAM[218] = -4.04652228E-01; + COFLAM[219] = 6.88127184E-03; + COFLAM[220] = -1.35958891E+01; + COFLAM[221] = 5.64994296E+00; + COFLAM[222] = -3.75355677E-01; + COFLAM[223] = 5.50755170E-03; + COFLAM[224] = -1.46879894E+01; + COFLAM[225] = 6.28642730E+00; + COFLAM[226] = -4.76487862E-01; + COFLAM[227] = 1.07500680E-02; + COFLAM[228] = -1.34459139E+01; + COFLAM[229] = 5.74041815E+00; + COFLAM[230] = -4.13330543E-01; + COFLAM[231] = 8.34525809E-03; + COFLAM[232] = -1.26912104E+01; + COFLAM[233] = 5.71858294E+00; + COFLAM[234] = -4.41457112E-01; + COFLAM[235] = 1.07134803E-02; + COFLAM[236] = -1.61861233E+01; + COFLAM[237] = 6.78011447E+00; + COFLAM[238] = -5.57079638E-01; + COFLAM[239] = 1.48513146E-02; + COFLAM[240] = -4.90485849E+00; + COFLAM[241] = 2.26194324E+00; + COFLAM[242] = 4.94599288E-02; + COFLAM[243] = -1.23003123E-02; +} + +// Poly fits for the diffusion coefficients, dim NO*KK*KK +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetCOFD(amrex::Real* COFD) +{ + COFD[0] = -9.37161062E+00; + COFD[1] = 1.81824952E+00; + COFD[2] = -2.81215647E-02; + COFD[3] = 1.58793320E-03; + COFD[4] = -1.08021071E+01; + COFD[5] = 2.41943205E+00; + COFD[6] = -1.02991278E-01; + COFD[7] = 4.61819442E-03; + COFD[8] = -1.16133675E+01; + COFD[9] = 2.88223862E+00; + COFD[10] = -1.64101168E-01; + COFD[11] = 7.31115380E-03; + COFD[12] = -1.07661828E+01; + COFD[13] = 2.18349641E+00; + COFD[14] = -7.01549195E-02; + COFD[15] = 3.09222186E-03; + COFD[16] = -1.28216933E+01; + COFD[17] = 2.95590475E+00; + COFD[18] = -1.73562553E-01; + COFD[19] = 7.71651492E-03; + COFD[20] = -1.34060798E+01; + COFD[21] = 3.12428282E+00; + COFD[22] = -1.95255099E-01; + COFD[23] = 8.64886685E-03; + COFD[24] = -1.33335038E+01; + COFD[25] = 3.06734102E+00; + COFD[26] = -1.87833641E-01; + COFD[27] = 8.32589738E-03; + COFD[28] = -1.10385173E+01; + COFD[29] = 2.18153450E+00; + COFD[30] = -7.52245604E-02; + COFD[31] = 3.56782076E-03; + COFD[32] = -1.10958620E+01; + COFD[33] = 2.19963192E+00; + COFD[34] = -7.63945917E-02; + COFD[35] = 3.55795157E-03; + COFD[36] = -1.56645172E+01; + COFD[37] = 3.92078173E+00; + COFD[38] = -2.97117385E-01; + COFD[39] = 1.30021418E-02; + COFD[40] = -1.46387759E+01; + COFD[41] = 3.54283138E+00; + COFD[42] = -2.48786718E-01; + COFD[43] = 1.09354913E-02; + COFD[44] = -1.26634713E+01; + COFD[45] = 2.85241746E+00; + COFD[46] = -1.60219909E-01; + COFD[47] = 7.14260193E-03; + COFD[48] = -1.01622616E+01; + COFD[49] = 1.97089868E+00; + COFD[50] = -4.49448355E-02; + COFD[51] = 2.12280157E-03; + COFD[52] = -1.21239571E+01; + COFD[53] = 2.51082748E+00; + COFD[54] = -1.15338072E-01; + COFD[55] = 5.17441861E-03; + COFD[56] = -1.23916865E+01; + COFD[57] = 2.60205162E+00; + COFD[58] = -1.27654415E-01; + COFD[59] = 5.72905862E-03; + COFD[60] = -1.01555972E+01; + COFD[61] = 1.97089868E+00; + COFD[62] = -4.49448355E-02; + COFD[63] = 2.12280157E-03; + COFD[64] = -1.01550642E+01; + COFD[65] = 1.87777533E+00; + COFD[66] = -3.14206427E-02; + COFD[67] = 1.46997952E-03; + COFD[68] = -1.07156302E+01; + COFD[69] = 2.00384519E+00; + COFD[70] = -4.50521150E-02; + COFD[71] = 1.92087139E-03; + COFD[72] = -1.07694533E+01; + COFD[73] = 2.07030489E+00; + COFD[74] = -5.66426490E-02; + COFD[75] = 2.56188013E-03; + COFD[76] = -1.11838960E+01; + COFD[77] = 2.24681765E+00; + COFD[78] = -8.39282873E-02; + COFD[79] = 3.95203265E-03; + COFD[80] = -1.03759682E+01; + COFD[81] = 1.87777533E+00; + COFD[82] = -3.14206427E-02; + COFD[83] = 1.46997952E-03; + COFD[84] = -1.12551571E+01; + COFD[85] = 2.16648411E+00; + COFD[86] = -6.77696380E-02; + COFD[87] = 2.98070365E-03; + COFD[88] = -1.03780065E+01; + COFD[89] = 1.87777533E+00; + COFD[90] = -3.14206427E-02; + COFD[91] = 1.46997952E-03; + COFD[92] = -1.09371965E+01; + COFD[93] = 2.03619097E+00; + COFD[94] = -4.95130644E-02; + COFD[95] = 2.12669034E-03; + COFD[96] = -1.10746000E+01; + COFD[97] = 2.05124289E+00; + COFD[98] = -5.16033882E-02; + COFD[99] = 2.22378849E-03; + COFD[100] = -1.13723790E+01; + COFD[101] = 2.22317110E+00; + COFD[102] = -7.57119196E-02; + COFD[103] = 3.35184995E-03; + COFD[104] = -1.10572924E+01; + COFD[105] = 2.18412674E+00; + COFD[106] = -7.55999551E-02; + COFD[107] = 3.58592359E-03; + COFD[108] = -1.06408030E+01; + COFD[109] = 1.97475419E+00; + COFD[110] = -4.23691481E-02; + COFD[111] = 1.85547168E-03; + COFD[112] = -1.06378220E+01; + COFD[113] = 1.96812092E+00; + COFD[114] = -4.12916209E-02; + COFD[115] = 1.79859562E-03; + COFD[116] = -1.27755111E+01; + COFD[117] = 2.78343759E+00; + COFD[118] = -1.51239891E-01; + COFD[119] = 6.75259809E-03; + COFD[120] = -1.27763346E+01; + COFD[121] = 2.78343759E+00; + COFD[122] = -1.51239891E-01; + COFD[123] = 6.75259809E-03; + COFD[124] = -1.06303242E+01; + COFD[125] = 1.96812092E+00; + COFD[126] = -4.12916209E-02; + COFD[127] = 1.79859562E-03; + COFD[128] = -1.28023920E+01; + COFD[129] = 2.80677775E+00; + COFD[130] = -1.54228900E-01; + COFD[131] = 6.88017863E-03; + COFD[132] = -1.28044308E+01; + COFD[133] = 2.80677775E+00; + COFD[134] = -1.54228900E-01; + COFD[135] = 6.88017863E-03; + COFD[136] = -1.12028425E+01; + COFD[137] = 2.19692366E+00; + COFD[138] = -7.20367063E-02; + COFD[139] = 3.18018707E-03; + COFD[140] = -1.26266203E+01; + COFD[141] = 2.72716229E+00; + COFD[142] = -1.44028410E-01; + COFD[143] = 6.44452753E-03; + COFD[144] = -1.12286915E+01; + COFD[145] = 2.19692366E+00; + COFD[146] = -7.20367063E-02; + COFD[147] = 3.18018707E-03; + COFD[148] = -1.27574933E+01; + COFD[149] = 2.78343759E+00; + COFD[150] = -1.51239891E-01; + COFD[151] = 6.75259809E-03; + COFD[152] = -1.15618487E+01; + COFD[153] = 2.23774809E+00; + COFD[154] = -7.77498570E-02; + COFD[155] = 3.44696867E-03; + COFD[156] = -1.15638818E+01; + COFD[157] = 2.23774809E+00; + COFD[158] = -7.77498570E-02; + COFD[159] = 3.44696867E-03; + COFD[160] = -1.15403295E+01; + COFD[161] = 2.30670971E+00; + COFD[162] = -8.74022596E-02; + COFD[163] = 3.89796294E-03; + COFD[164] = -1.26976919E+01; + COFD[165] = 2.71772527E+00; + COFD[166] = -1.42818124E-01; + COFD[167] = 6.39275131E-03; + COFD[168] = -1.26966729E+01; + COFD[169] = 2.71772527E+00; + COFD[170] = -1.42818124E-01; + COFD[171] = 6.39275131E-03; + COFD[172] = -1.15378404E+01; + COFD[173] = 2.30670971E+00; + COFD[174] = -8.74022596E-02; + COFD[175] = 3.89796294E-03; + COFD[176] = -1.26266203E+01; + COFD[177] = 2.72716229E+00; + COFD[178] = -1.44028410E-01; + COFD[179] = 6.44452753E-03; + COFD[180] = -1.29748898E+01; + COFD[181] = 2.76810408E+00; + COFD[182] = -1.49277731E-01; + COFD[183] = 6.66889002E-03; + COFD[184] = -1.29753896E+01; + COFD[185] = 2.76810408E+00; + COFD[186] = -1.49277731E-01; + COFD[187] = 6.66889002E-03; + COFD[188] = -1.29640861E+01; + COFD[189] = 2.76810408E+00; + COFD[190] = -1.49277731E-01; + COFD[191] = 6.66889002E-03; + COFD[192] = -1.26986661E+01; + COFD[193] = 2.71772527E+00; + COFD[194] = -1.42818124E-01; + COFD[195] = 6.39275131E-03; + COFD[196] = -1.02380395E+01; + COFD[197] = 1.95365700E+00; + COFD[198] = -3.89575844E-02; + COFD[199] = 1.67619173E-03; + COFD[200] = -1.21563432E+01; + COFD[201] = 2.41726576E+00; + COFD[202] = -1.02707469E-01; + COFD[203] = 4.60576434E-03; + COFD[204] = -1.21553708E+01; + COFD[205] = 2.41726576E+00; + COFD[206] = -1.02707469E-01; + COFD[207] = 4.60576434E-03; + COFD[208] = -1.31152483E+01; + COFD[209] = 2.92057091E+00; + COFD[210] = -1.69026455E-01; + COFD[211] = 7.52221446E-03; + COFD[212] = -1.12669210E+01; + COFD[213] = 2.16648411E+00; + COFD[214] = -6.77696380E-02; + COFD[215] = 2.98070365E-03; + COFD[216] = -1.32191199E+01; + COFD[217] = 2.79620965E+00; + COFD[218] = -1.52843054E-01; + COFD[219] = 6.81957855E-03; + COFD[220] = -1.21553708E+01; + COFD[221] = 2.41726576E+00; + COFD[222] = -1.02707469E-01; + COFD[223] = 4.60576434E-03; + COFD[224] = -1.19895638E+01; + COFD[225] = 2.42544852E+00; + COFD[226] = -1.03786900E-01; + COFD[227] = 4.65336027E-03; + COFD[228] = -1.30478396E+01; + COFD[229] = 2.76518644E+00; + COFD[230] = -1.48906040E-01; + COFD[231] = 6.65311302E-03; + COFD[232] = -1.30554585E+01; + COFD[233] = 2.76518644E+00; + COFD[234] = -1.48906040E-01; + COFD[235] = 6.65311302E-03; + COFD[236] = -1.30987520E+01; + COFD[237] = 2.75330586E+00; + COFD[238] = -1.47389847E-01; + COFD[239] = 6.58862207E-03; + COFD[240] = -1.32180302E+01; + COFD[241] = 2.79239515E+00; + COFD[242] = -1.52359257E-01; + COFD[243] = 6.79914297E-03; + COFD[244] = -1.08021071E+01; + COFD[245] = 2.41943205E+00; + COFD[246] = -1.02991278E-01; + COFD[247] = 4.61819442E-03; + COFD[248] = -1.95194392E+01; + COFD[249] = 5.58471063E+00; + COFD[250] = -4.82122802E-01; + COFD[251] = 1.97899587E-02; + COFD[252] = -1.84158919E+01; + COFD[253] = 5.03947536E+00; + COFD[254] = -3.82557968E-01; + COFD[255] = 1.43292291E-02; + COFD[256] = -1.96691654E+01; + COFD[257] = 5.56614262E+00; + COFD[258] = -4.88856382E-01; + COFD[259] = 2.04449621E-02; + COFD[260] = -1.86080703E+01; + COFD[261] = 4.69639863E+00; + COFD[262] = -3.28176723E-01; + COFD[263] = 1.15830855E-02; + COFD[264] = -1.79219458E+01; + COFD[265] = 4.27511169E+00; + COFD[266] = -2.62619188E-01; + COFD[267] = 8.31706726E-03; + COFD[268] = -1.85344776E+01; + COFD[269] = 4.55115669E+00; + COFD[270] = -3.05189484E-01; + COFD[271] = 1.04250907E-02; + COFD[272] = -1.73838617E+01; + COFD[273] = 4.67228330E+00; + COFD[274] = -3.90205949E-01; + COFD[275] = 1.68607940E-02; + COFD[276] = -1.82719011E+01; + COFD[277] = 4.99503517E+00; + COFD[278] = -4.28412041E-01; + COFD[279] = 1.83693029E-02; + COFD[280] = -1.26021993E+01; + COFD[281] = 1.73197502E+00; + COFD[282] = 1.14093891E-01; + COFD[283] = -9.77280337E-03; + COFD[284] = -1.50856414E+01; + COFD[285] = 2.88045598E+00; + COFD[286] = -5.37622016E-02; + COFD[287] = -1.80189241E-03; + COFD[288] = -1.93895741E+01; + COFD[289] = 5.03698577E+00; + COFD[290] = -3.82155010E-01; + COFD[291] = 1.43086049E-02; + COFD[292] = -1.62588765E+01; + COFD[293] = 4.40802861E+00; + COFD[294] = -3.57921522E-01; + COFD[295] = 1.55426730E-02; + COFD[296] = -2.05508193E+01; + COFD[297] = 5.57463546E+00; + COFD[298] = -4.77050918E-01; + COFD[299] = 1.94206724E-02; + COFD[300] = -2.05209188E+01; + COFD[301] = 5.49986354E+00; + COFD[302] = -4.62020377E-01; + COFD[303] = 1.85562550E-02; + COFD[304] = -1.62551391E+01; + COFD[305] = 4.40802861E+00; + COFD[306] = -3.57921522E-01; + COFD[307] = 1.55426730E-02; + COFD[308] = -1.61138648E+01; + COFD[309] = 4.26844419E+00; + COFD[310] = -3.40796006E-01; + COFD[311] = 1.48405346E-02; + COFD[312] = -1.95665451E+01; + COFD[313] = 5.41017295E+00; + COFD[314] = -4.73126507E-01; + COFD[315] = 1.99413459E-02; + COFD[316] = -1.85420977E+01; + COFD[317] = 5.10553331E+00; + COFD[318] = -4.41405449E-01; + COFD[319] = 1.88795203E-02; + COFD[320] = -1.79173447E+01; + COFD[321] = 4.86822204E+00; + COFD[322] = -4.13144774E-01; + COFD[323] = 1.77546968E-02; + COFD[324] = -1.63218461E+01; + COFD[325] = 4.26844419E+00; + COFD[326] = -3.40796006E-01; + COFD[327] = 1.48405346E-02; + COFD[328] = -2.01809291E+01; + COFD[329] = 5.55720056E+00; + COFD[330] = -4.88107412E-01; + COFD[331] = 2.04288041E-02; + COFD[332] = -1.63229374E+01; + COFD[333] = 4.26844419E+00; + COFD[334] = -3.40796006E-01; + COFD[335] = 1.48405346E-02; + COFD[336] = -1.97348521E+01; + COFD[337] = 5.41486066E+00; + COFD[338] = -4.73395003E-01; + COFD[339] = 1.99392596E-02; + COFD[340] = -1.98769866E+01; + COFD[341] = 5.42182052E+00; + COFD[342] = -4.73561326E-01; + COFD[343] = 1.99169201E-02; + COFD[344] = -2.02735838E+01; + COFD[345] = 5.58925171E+00; + COFD[346] = -4.90911320E-01; + COFD[347] = 2.04973092E-02; + COFD[348] = -1.74067977E+01; + COFD[349] = 4.67552423E+00; + COFD[350] = -3.90596619E-01; + COFD[351] = 1.68765394E-02; + COFD[352] = -1.86991242E+01; + COFD[353] = 5.11940021E+00; + COFD[354] = -4.43008837E-01; + COFD[355] = 1.89412562E-02; + COFD[356] = -1.87649310E+01; + COFD[357] = 5.13632434E+00; + COFD[358] = -4.44839477E-01; + COFD[359] = 1.90058471E-02; + COFD[360] = -2.00151872E+01; + COFD[361] = 5.23105395E+00; + COFD[362] = -4.14222193E-01; + COFD[363] = 1.59709624E-02; + COFD[364] = -2.00156186E+01; + COFD[365] = 5.23105395E+00; + COFD[366] = -4.14222193E-01; + COFD[367] = 1.59709624E-02; + COFD[368] = -1.87607008E+01; + COFD[369] = 5.13632434E+00; + COFD[370] = -4.44839477E-01; + COFD[371] = 1.90058471E-02; + COFD[372] = -1.99127897E+01; + COFD[373] = 5.18518706E+00; + COFD[374] = -4.06462699E-01; + COFD[375] = 1.55633596E-02; + COFD[376] = -1.99138813E+01; + COFD[377] = 5.18518706E+00; + COFD[378] = -4.06462699E-01; + COFD[379] = 1.55633596E-02; + COFD[380] = -2.01140369E+01; + COFD[381] = 5.57271363E+00; + COFD[382] = -4.89372545E-01; + COFD[383] = 2.04540441E-02; + COFD[384] = -2.01533613E+01; + COFD[385] = 5.30680536E+00; + COFD[386] = -4.27249375E-01; + COFD[387] = 1.66624789E-02; + COFD[388] = -2.01277502E+01; + COFD[389] = 5.57271363E+00; + COFD[390] = -4.89372545E-01; + COFD[391] = 2.04540441E-02; + COFD[392] = -2.00056636E+01; + COFD[393] = 5.23105395E+00; + COFD[394] = -4.14222193E-01; + COFD[395] = 1.59709624E-02; + COFD[396] = -2.04842352E+01; + COFD[397] = 5.59819404E+00; + COFD[398] = -4.91684442E-01; + COFD[399] = 2.05157922E-02; + COFD[400] = -2.04853237E+01; + COFD[401] = 5.59819404E+00; + COFD[402] = -4.91684442E-01; + COFD[403] = 2.05157922E-02; + COFD[404] = -2.03700994E+01; + COFD[405] = 5.61234525E+00; + COFD[406] = -4.91275715E-01; + COFD[407] = 2.04097678E-02; + COFD[408] = -2.03352696E+01; + COFD[409] = 5.36074602E+00; + COFD[410] = -4.36469992E-01; + COFD[411] = 1.71503064E-02; + COFD[412] = -2.03347334E+01; + COFD[413] = 5.36074602E+00; + COFD[414] = -4.36469992E-01; + COFD[415] = 1.71503064E-02; + COFD[416] = -2.03687585E+01; + COFD[417] = 5.61234525E+00; + COFD[418] = -4.91275715E-01; + COFD[419] = 2.04097678E-02; + COFD[420] = -2.01533613E+01; + COFD[421] = 5.30680536E+00; + COFD[422] = -4.27249375E-01; + COFD[423] = 1.66624789E-02; + COFD[424] = -2.03110147E+01; + COFD[425] = 5.25749096E+00; + COFD[426] = -4.18871348E-01; + COFD[427] = 1.62204448E-02; + COFD[428] = -2.03112743E+01; + COFD[429] = 5.25749096E+00; + COFD[430] = -4.18871348E-01; + COFD[431] = 1.62204448E-02; + COFD[432] = -2.03053727E+01; + COFD[433] = 5.25749096E+00; + COFD[434] = -4.18871348E-01; + COFD[435] = 1.62204448E-02; + COFD[436] = -2.03357817E+01; + COFD[437] = 5.36074602E+00; + COFD[438] = -4.36469992E-01; + COFD[439] = 1.71503064E-02; + COFD[440] = -1.83987753E+01; + COFD[441] = 5.15927265E+00; + COFD[442] = -4.46766384E-01; + COFD[443] = 1.90461645E-02; + COFD[444] = -2.07768871E+01; + COFD[445] = 5.58446558E+00; + COFD[446] = -4.82254320E-01; + COFD[447] = 1.98021549E-02; + COFD[448] = -2.07763760E+01; + COFD[449] = 5.58446558E+00; + COFD[450] = -4.82254320E-01; + COFD[451] = 1.98021549E-02; + COFD[452] = -1.94560574E+01; + COFD[453] = 4.92999029E+00; + COFD[454] = -3.65198538E-01; + COFD[455] = 1.34518686E-02; + COFD[456] = -2.01870755E+01; + COFD[457] = 5.55720056E+00; + COFD[458] = -4.88107412E-01; + COFD[459] = 2.04288041E-02; + COFD[460] = -2.03765175E+01; + COFD[461] = 5.18751880E+00; + COFD[462] = -4.06847480E-01; + COFD[463] = 1.55833193E-02; + COFD[464] = -2.07763760E+01; + COFD[465] = 5.58446558E+00; + COFD[466] = -4.82254320E-01; + COFD[467] = 1.98021549E-02; + COFD[468] = -2.05891168E+01; + COFD[469] = 5.58497453E+00; + COFD[470] = -4.81762826E-01; + COFD[471] = 1.97586660E-02; + COFD[472] = -2.03517339E+01; + COFD[473] = 5.22722410E+00; + COFD[474] = -4.13553162E-01; + COFD[475] = 1.59351826E-02; + COFD[476] = -2.03556557E+01; + COFD[477] = 5.22722410E+00; + COFD[478] = -4.13553162E-01; + COFD[479] = 1.59351826E-02; + COFD[480] = -2.05310374E+01; + COFD[481] = 5.28675928E+00; + COFD[482] = -4.23933836E-01; + COFD[483] = 1.64901632E-02; + COFD[484] = -2.03636092E+01; + COFD[485] = 5.17529186E+00; + COFD[486] = -4.04825963E-01; + COFD[487] = 1.54783416E-02; + COFD[488] = -1.16133675E+01; + COFD[489] = 2.88223862E+00; + COFD[490] = -1.64101168E-01; + COFD[491] = 7.31115380E-03; + COFD[492] = -1.84158919E+01; + COFD[493] = 5.03947536E+00; + COFD[494] = -3.82557968E-01; + COFD[495] = 1.43292291E-02; + COFD[496] = -1.49240184E+01; + COFD[497] = 3.46293785E+00; + COFD[498] = -1.39740144E-01; + COFD[499] = 2.31728367E-03; + COFD[500] = -1.93351677E+01; + COFD[501] = 5.40410922E+00; + COFD[502] = -4.44160740E-01; + COFD[503] = 1.75656408E-02; + COFD[504] = -1.41004711E+01; + COFD[505] = 2.75398229E+00; + COFD[506] = -3.52001233E-02; + COFD[507] = -2.68907875E-03; + COFD[508] = -1.28545554E+01; + COFD[509] = 2.10476893E+00; + COFD[510] = 6.01825123E-02; + COFD[511] = -7.23621530E-03; + COFD[512] = -1.38702769E+01; + COFD[513] = 2.55147169E+00; + COFD[514] = -5.28965629E-03; + COFD[515] = -4.12348289E-03; + COFD[516] = -1.89120345E+01; + COFD[517] = 5.34757808E+00; + COFD[518] = -4.68602598E-01; + COFD[519] = 1.98905006E-02; + COFD[520] = -1.95231122E+01; + COFD[521] = 5.53744988E+00; + COFD[522] = -4.86174143E-01; + COFD[523] = 2.03698006E-02; + COFD[524] = -5.60984280E+00; + COFD[525] = -1.15838016E+00; + COFD[526] = 5.24109065E-01; + COFD[527] = -2.87426584E-02; + COFD[528] = -8.76774116E+00; + COFD[529] = 2.31819200E-01; + COFD[530] = 3.28601257E-01; + COFD[531] = -1.97666085E-02; + COFD[532] = -1.56812649E+01; + COFD[533] = 3.42229734E+00; + COFD[534] = -1.33697728E-01; + COFD[535] = 2.02656665E-03; + COFD[536] = -1.78411081E+01; + COFD[537] = 5.12602836E+00; + COFD[538] = -4.43773228E-01; + COFD[539] = 1.89705943E-02; + COFD[540] = -1.88848013E+01; + COFD[541] = 4.82425861E+00; + COFD[542] = -3.48507604E-01; + COFD[543] = 1.26109132E-02; + COFD[544] = -1.84356244E+01; + COFD[545] = 4.56612339E+00; + COFD[546] = -3.07523961E-01; + COFD[547] = 1.05414807E-02; + COFD[548] = -1.78391254E+01; + COFD[549] = 5.12602836E+00; + COFD[550] = -4.43773228E-01; + COFD[551] = 1.89705943E-02; + COFD[552] = -1.77034946E+01; + COFD[553] = 4.98721218E+00; + COFD[554] = -4.27483872E-01; + COFD[555] = 1.83325111E-02; + COFD[556] = -1.98950361E+01; + COFD[557] = 5.52758971E+00; + COFD[558] = -4.68098297E-01; + COFD[559] = 1.89186881E-02; + COFD[560] = -1.96935705E+01; + COFD[561] = 5.59893897E+00; + COFD[562] = -4.91657176E-01; + COFD[563] = 2.05097157E-02; + COFD[564] = -1.92212936E+01; + COFD[565] = 5.43814635E+00; + COFD[566] = -4.75453954E-01; + COFD[567] = 1.99902571E-02; + COFD[568] = -1.79068314E+01; + COFD[569] = 4.98721218E+00; + COFD[570] = -4.27483872E-01; + COFD[571] = 1.83325111E-02; + COFD[572] = -1.99138004E+01; + COFD[573] = 5.41649974E+00; + COFD[574] = -4.46473474E-01; + COFD[575] = 1.76939343E-02; + COFD[576] = -1.79073951E+01; + COFD[577] = 4.98721218E+00; + COFD[578] = -4.27483872E-01; + COFD[579] = 1.83325111E-02; + COFD[580] = -2.00531682E+01; + COFD[581] = 5.52838221E+00; + COFD[582] = -4.68250677E-01; + COFD[583] = 1.89272755E-02; + COFD[584] = -2.01449613E+01; + COFD[585] = 5.50980516E+00; + COFD[586] = -4.64658637E-01; + COFD[587] = 1.87242475E-02; + COFD[588] = -1.98208774E+01; + COFD[589] = 5.36762143E+00; + COFD[590] = -4.37642582E-01; + COFD[591] = 1.72123036E-02; + COFD[592] = -1.89321135E+01; + COFD[593] = 5.34900466E+00; + COFD[594] = -4.68713337E-01; + COFD[595] = 1.98922863E-02; + COFD[596] = -1.98464681E+01; + COFD[597] = 5.60101442E+00; + COFD[598] = -4.91535597E-01; + COFD[599] = 2.04889897E-02; + COFD[600] = -1.98835300E+01; + COFD[601] = 5.60351565E+00; + COFD[602] = -4.91242346E-01; + COFD[603] = 2.04517521E-02; + COFD[604] = -1.68415435E+01; + COFD[605] = 3.84348277E+00; + COFD[606] = -1.97186727E-01; + COFD[607] = 5.11563898E-03; + COFD[608] = -1.68417636E+01; + COFD[609] = 3.84348277E+00; + COFD[610] = -1.97186727E-01; + COFD[611] = 5.11563898E-03; + COFD[612] = -1.98812775E+01; + COFD[613] = 5.60351565E+00; + COFD[614] = -4.91242346E-01; + COFD[615] = 2.04517521E-02; + COFD[616] = -1.66433391E+01; + COFD[617] = 3.75528739E+00; + COFD[618] = -1.83648747E-01; + COFD[619] = 4.44922718E-03; + COFD[620] = -1.66439029E+01; + COFD[621] = 3.75528739E+00; + COFD[622] = -1.83648747E-01; + COFD[623] = 4.44922718E-03; + COFD[624] = -1.97613794E+01; + COFD[625] = 5.39499776E+00; + COFD[626] = -4.42432444E-01; + COFD[627] = 1.74692203E-02; + COFD[628] = -1.71711107E+01; + COFD[629] = 3.99320895E+00; + COFD[630] = -2.20003552E-01; + COFD[631] = 6.23458504E-03; + COFD[632] = -1.97684269E+01; + COFD[633] = 5.39499776E+00; + COFD[634] = -4.42432444E-01; + COFD[635] = 1.74692203E-02; + COFD[636] = -1.68366591E+01; + COFD[637] = 3.84348277E+00; + COFD[638] = -1.97186727E-01; + COFD[639] = 5.11563898E-03; + COFD[640] = -1.99855013E+01; + COFD[641] = 5.34906915E+00; + COFD[642] = -4.34466359E-01; + COFD[643] = 1.70440799E-02; + COFD[644] = -1.99860634E+01; + COFD[645] = 5.34906915E+00; + COFD[646] = -4.34466359E-01; + COFD[647] = 1.70440799E-02; + COFD[648] = -1.96154538E+01; + COFD[649] = 5.25487906E+00; + COFD[650] = -4.18415013E-01; + COFD[651] = 1.61960288E-02; + COFD[652] = -1.76170178E+01; + COFD[653] = 4.16119153E+00; + COFD[654] = -2.45336420E-01; + COFD[655] = 7.47037711E-03; + COFD[656] = -1.76167435E+01; + COFD[657] = 4.16119153E+00; + COFD[658] = -2.45336420E-01; + COFD[659] = 7.47037711E-03; + COFD[660] = -1.96147588E+01; + COFD[661] = 5.25487906E+00; + COFD[662] = -4.18415013E-01; + COFD[663] = 1.61960288E-02; + COFD[664] = -1.71711107E+01; + COFD[665] = 3.99320895E+00; + COFD[666] = -2.20003552E-01; + COFD[667] = 6.23458504E-03; + COFD[668] = -1.72367591E+01; + COFD[669] = 3.90622390E+00; + COFD[670] = -2.06807616E-01; + COFD[671] = 5.58892594E-03; + COFD[672] = -1.72368910E+01; + COFD[673] = 3.90622390E+00; + COFD[674] = -2.06807616E-01; + COFD[675] = 5.58892594E-03; + COFD[676] = -1.72338843E+01; + COFD[677] = 3.90622390E+00; + COFD[678] = -2.06807616E-01; + COFD[679] = 5.58892594E-03; + COFD[680] = -1.76172796E+01; + COFD[681] = 4.16119153E+00; + COFD[682] = -2.45336420E-01; + COFD[683] = 7.47037711E-03; + COFD[684] = -1.94338072E+01; + COFD[685] = 5.61224514E+00; + COFD[686] = -4.91085188E-01; + COFD[687] = 2.03945166E-02; + COFD[688] = -1.96236745E+01; + COFD[689] = 5.04745973E+00; + COFD[690] = -3.83850006E-01; + COFD[691] = 1.43953623E-02; + COFD[692] = -1.96234132E+01; + COFD[693] = 5.04745973E+00; + COFD[694] = -3.83850006E-01; + COFD[695] = 1.43953623E-02; + COFD[696] = -1.56690734E+01; + COFD[697] = 3.28558139E+00; + COFD[698] = -1.13390841E-01; + COFD[699] = 1.04960234E-03; + COFD[700] = -1.99169329E+01; + COFD[701] = 5.41649974E+00; + COFD[702] = -4.46473474E-01; + COFD[703] = 1.76939343E-02; + COFD[704] = -1.71105661E+01; + COFD[705] = 3.75142402E+00; + COFD[706] = -1.83058000E-01; + COFD[707] = 4.42023599E-03; + COFD[708] = -1.96234132E+01; + COFD[709] = 5.04745973E+00; + COFD[710] = -3.83850006E-01; + COFD[711] = 1.43953623E-02; + COFD[712] = -1.93583965E+01; + COFD[713] = 5.01930467E+00; + COFD[714] = -3.79325822E-01; + COFD[715] = 1.41649050E-02; + COFD[716] = -1.71356817E+01; + COFD[717] = 3.81135305E+00; + COFD[718] = -1.92248030E-01; + COFD[719] = 4.87230077E-03; + COFD[720] = -1.71376648E+01; + COFD[721] = 3.81135305E+00; + COFD[722] = -1.92248030E-01; + COFD[723] = 4.87230077E-03; + COFD[724] = -1.75612059E+01; + COFD[725] = 3.97588276E+00; + COFD[726] = -2.17405083E-01; + COFD[727] = 6.10835268E-03; + COFD[728] = -1.70543045E+01; + COFD[729] = 3.71985043E+00; + COFD[730] = -1.78245909E-01; + COFD[731] = 4.18445449E-03; + COFD[732] = -1.07661828E+01; + COFD[733] = 2.18349641E+00; + COFD[734] = -7.01549195E-02; + COFD[735] = 3.09222186E-03; + COFD[736] = -1.96691654E+01; + COFD[737] = 5.56614262E+00; + COFD[738] = -4.88856382E-01; + COFD[739] = 2.04449621E-02; + COFD[740] = -1.93351677E+01; + COFD[741] = 5.40410922E+00; + COFD[742] = -4.44160740E-01; + COFD[743] = 1.75656408E-02; + COFD[744] = -1.98704277E+01; + COFD[745] = 5.37140102E+00; + COFD[746] = -4.70350892E-01; + COFD[747] = 1.99117692E-02; + COFD[748] = -2.05361268E+01; + COFD[749] = 5.27254009E+00; + COFD[750] = -4.21495309E-01; + COFD[751] = 1.63607941E-02; + COFD[752] = -2.01858045E+01; + COFD[753] = 4.98638742E+00; + COFD[754] = -3.74079424E-01; + COFD[755] = 1.38989242E-02; + COFD[756] = -2.05569140E+01; + COFD[757] = 5.10438012E+00; + COFD[758] = -3.93081948E-01; + COFD[759] = 1.48686571E-02; + COFD[760] = -1.73789692E+01; + COFD[761] = 4.33210247E+00; + COFD[762] = -3.48472307E-01; + COFD[763] = 1.51492440E-02; + COFD[764] = -1.83667938E+01; + COFD[765] = 4.68398332E+00; + COFD[766] = -3.91616912E-01; + COFD[767] = 1.69176937E-02; + COFD[768] = -1.60999270E+01; + COFD[769] = 2.89210756E+00; + COFD[770] = -5.54709206E-02; + COFD[771] = -1.72022342E-03; + COFD[772] = -1.82600042E+01; + COFD[773] = 3.92457599E+00; + COFD[774] = -2.09608266E-01; + COFD[775] = 5.72638756E-03; + COFD[776] = -2.09067453E+01; + COFD[777] = 5.43143848E+00; + COFD[778] = -4.49179654E-01; + COFD[779] = 1.78417641E-02; + COFD[780] = -1.62882473E+01; + COFD[781] = 4.10831587E+00; + COFD[782] = -3.21108206E-01; + COFD[783] = 1.40307252E-02; + COFD[784] = -2.13969103E+01; + COFD[785] = 5.60660657E+00; + COFD[786] = -4.91282067E-01; + COFD[787] = 2.04392781E-02; + COFD[788] = -2.14846337E+01; + COFD[789] = 5.59237626E+00; + COFD[790] = -4.85805377E-01; + COFD[791] = 2.00576201E-02; + COFD[792] = -1.62717518E+01; + COFD[793] = 4.10831587E+00; + COFD[794] = -3.21108206E-01; + COFD[795] = 1.40307252E-02; + COFD[796] = -1.60936782E+01; + COFD[797] = 3.96023477E+00; + COFD[798] = -3.02243148E-01; + COFD[799] = 1.32251567E-02; + COFD[800] = -1.96872830E+01; + COFD[801] = 5.15044498E+00; + COFD[802] = -4.46138082E-01; + COFD[803] = 1.90402431E-02; + COFD[804] = -1.85670885E+01; + COFD[805] = 4.78229526E+00; + COFD[806] = -4.03141593E-01; + COFD[807] = 1.73673733E-02; + COFD[808] = -1.79853203E+01; + COFD[809] = 4.55486964E+00; + COFD[810] = -3.75692051E-01; + COFD[811] = 1.62603909E-02; + COFD[812] = -1.64209934E+01; + COFD[813] = 3.96023477E+00; + COFD[814] = -3.02243148E-01; + COFD[815] = 1.32251567E-02; + COFD[816] = -2.05160311E+01; + COFD[817] = 5.36451003E+00; + COFD[818] = -4.69860966E-01; + COFD[819] = 1.99069334E-02; + COFD[820] = -1.64269935E+01; + COFD[821] = 3.96023477E+00; + COFD[822] = -3.02243148E-01; + COFD[823] = 1.32251567E-02; + COFD[824] = -1.99676147E+01; + COFD[825] = 5.19263409E+00; + COFD[826] = -4.50477147E-01; + COFD[827] = 1.91821775E-02; + COFD[828] = -2.01669253E+01; + COFD[829] = 5.22451485E+00; + COFD[830] = -4.54200398E-01; + COFD[831] = 1.93273398E-02; + COFD[832] = -2.05887083E+01; + COFD[833] = 5.38856037E+00; + COFD[834] = -4.71604187E-01; + COFD[835] = 1.99267974E-02; + COFD[836] = -1.74020666E+01; + COFD[837] = 4.33576237E+00; + COFD[838] = -3.48928536E-01; + COFD[839] = 1.51682704E-02; + COFD[840] = -1.86104156E+01; + COFD[841] = 4.79573907E+00; + COFD[842] = -4.04700856E-01; + COFD[843] = 1.74275149E-02; + COFD[844] = -1.86684338E+01; + COFD[845] = 4.81578087E+00; + COFD[846] = -4.07045630E-01; + COFD[847] = 1.75188847E-02; + COFD[848] = -2.14119631E+01; + COFD[849] = 5.50170033E+00; + COFD[850] = -4.62605469E-01; + COFD[851] = 1.85952510E-02; + COFD[852] = -2.14146331E+01; + COFD[853] = 5.50170033E+00; + COFD[854] = -4.62605469E-01; + COFD[855] = 1.85952510E-02; + COFD[856] = -1.86502453E+01; + COFD[857] = 4.81578087E+00; + COFD[858] = -4.07045630E-01; + COFD[859] = 1.75188847E-02; + COFD[860] = -2.13211457E+01; + COFD[861] = 5.48664536E+00; + COFD[862] = -4.59202364E-01; + COFD[863] = 1.83905996E-02; + COFD[864] = -2.13271471E+01; + COFD[865] = 5.48664536E+00; + COFD[866] = -4.59202364E-01; + COFD[867] = 1.83905996E-02; + COFD[868] = -2.03871559E+01; + COFD[869] = 5.37680049E+00; + COFD[870] = -4.70723258E-01; + COFD[871] = 1.99146081E-02; + COFD[872] = -2.14228044E+01; + COFD[873] = 5.55398840E+00; + COFD[874] = -4.73143245E-01; + COFD[875] = 1.92019917E-02; + COFD[876] = -2.04663905E+01; + COFD[877] = 5.37680049E+00; + COFD[878] = -4.70723258E-01; + COFD[879] = 1.99146081E-02; + COFD[880] = -2.13558560E+01; + COFD[881] = 5.50170033E+00; + COFD[882] = -4.62605469E-01; + COFD[883] = 1.85952510E-02; + COFD[884] = -2.07327438E+01; + COFD[885] = 5.39558653E+00; + COFD[886] = -4.72123537E-01; + COFD[887] = 1.99335513E-02; + COFD[888] = -2.07387305E+01; + COFD[889] = 5.39558653E+00; + COFD[890] = -4.72123537E-01; + COFD[891] = 1.99335513E-02; + COFD[892] = -2.06439593E+01; + COFD[893] = 5.42267303E+00; + COFD[894] = -4.73645563E-01; + COFD[895] = 1.99195300E-02; + COFD[896] = -2.15762215E+01; + COFD[897] = 5.57018202E+00; + COFD[898] = -4.76179447E-01; + COFD[899] = 1.93711049E-02; + COFD[900] = -2.15729832E+01; + COFD[901] = 5.57018202E+00; + COFD[902] = -4.76179447E-01; + COFD[903] = 1.93711049E-02; + COFD[904] = -2.06368162E+01; + COFD[905] = 5.42267303E+00; + COFD[906] = -4.73645563E-01; + COFD[907] = 1.99195300E-02; + COFD[908] = -2.14228044E+01; + COFD[909] = 5.55398840E+00; + COFD[910] = -4.73143245E-01; + COFD[911] = 1.92019917E-02; + COFD[912] = -2.16809895E+01; + COFD[913] = 5.51078243E+00; + COFD[914] = -4.64843042E-01; + COFD[915] = 1.87345618E-02; + COFD[916] = -2.16826782E+01; + COFD[917] = 5.51078243E+00; + COFD[918] = -4.64843042E-01; + COFD[919] = 1.87345618E-02; + COFD[920] = -2.16454267E+01; + COFD[921] = 5.51078243E+00; + COFD[922] = -4.64843042E-01; + COFD[923] = 1.87345618E-02; + COFD[924] = -2.15793312E+01; + COFD[925] = 5.57018202E+00; + COFD[926] = -4.76179447E-01; + COFD[927] = 1.93711049E-02; + COFD[928] = -1.85311231E+01; + COFD[929] = 4.85933597E+00; + COFD[930] = -4.12058942E-01; + COFD[931] = 1.77103066E-02; + COFD[932] = -2.14904176E+01; + COFD[933] = 5.56355651E+00; + COFD[934] = -4.88646198E-01; + COFD[935] = 2.04408270E-02; + COFD[936] = -2.14873133E+01; + COFD[937] = 5.56355651E+00; + COFD[938] = -4.88646198E-01; + COFD[939] = 2.04408270E-02; + COFD[940] = -2.11323657E+01; + COFD[941] = 5.34864329E+00; + COFD[942] = -4.34393337E-01; + COFD[943] = 1.70402090E-02; + COFD[944] = -2.05546696E+01; + COFD[945] = 5.36451003E+00; + COFD[946] = -4.69860966E-01; + COFD[947] = 1.99069334E-02; + COFD[948] = -2.18714744E+01; + COFD[949] = 5.49378343E+00; + COFD[950] = -4.60591411E-01; + COFD[951] = 1.84691935E-02; + COFD[952] = -2.14873133E+01; + COFD[953] = 5.56355651E+00; + COFD[954] = -4.88646198E-01; + COFD[955] = 2.04408270E-02; + COFD[956] = -2.13231681E+01; + COFD[957] = 5.57192055E+00; + COFD[958] = -4.89305598E-01; + COFD[959] = 2.04525494E-02; + COFD[960] = -2.17785037E+01; + COFD[961] = 5.51072511E+00; + COFD[962] = -4.64832238E-01; + COFD[963] = 1.87339578E-02; + COFD[964] = -2.18054600E+01; + COFD[965] = 5.51072511E+00; + COFD[966] = -4.64832238E-01; + COFD[967] = 1.87339578E-02; + COFD[968] = -2.18815055E+01; + COFD[969] = 5.52796246E+00; + COFD[970] = -4.68169997E-01; + COFD[971] = 1.89227295E-02; + COFD[972] = -2.18938661E+01; + COFD[973] = 5.49625354E+00; + COFD[974] = -4.61090026E-01; + COFD[975] = 1.84978261E-02; + COFD[976] = -1.28216933E+01; + COFD[977] = 2.95590475E+00; + COFD[978] = -1.73562553E-01; + COFD[979] = 7.71651492E-03; + COFD[980] = -1.86080703E+01; + COFD[981] = 4.69639863E+00; + COFD[982] = -3.28176723E-01; + COFD[983] = 1.15830855E-02; + COFD[984] = -1.41004711E+01; + COFD[985] = 2.75398229E+00; + COFD[986] = -3.52001233E-02; + COFD[987] = -2.68907875E-03; + COFD[988] = -2.05361268E+01; + COFD[989] = 5.27254009E+00; + COFD[990] = -4.21495309E-01; + COFD[991] = 1.63607941E-02; + COFD[992] = -1.38709511E+01; + COFD[993] = 1.88156083E+00; + COFD[994] = 1.02459069E-01; + COFD[995] = -9.43124620E-03; + COFD[996] = -1.33053802E+01; + COFD[997] = 1.60490776E+00; + COFD[998] = 1.37655460E-01; + COFD[999] = -1.09320872E-02; + COFD[1000] = -1.50092025E+01; + COFD[1001] = 2.38062157E+00; + COFD[1002] = 1.99252932E-02; + COFD[1003] = -5.32877179E-03; + COFD[1004] = -2.06327399E+01; + COFD[1005] = 5.41239664E+00; + COFD[1006] = -4.73252401E-01; + COFD[1007] = 1.99402323E-02; + COFD[1008] = -2.12988695E+01; + COFD[1009] = 5.60302615E+00; + COFD[1010] = -4.91279534E-01; + COFD[1011] = 2.04573630E-02; + COFD[1012] = -8.74122748E+00; + COFD[1013] = -4.40666811E-01; + COFD[1014] = 4.19386395E-01; + COFD[1015] = -2.36587090E-02; + COFD[1016] = -1.09883180E+01; + COFD[1017] = 5.02097846E-01; + COFD[1018] = 2.91604499E-01; + COFD[1019] = -1.79285293E-02; + COFD[1020] = -1.54979448E+01; + COFD[1021] = 2.65829026E+00; + COFD[1022] = -1.81002510E-02; + COFD[1023] = -3.52811261E-03; + COFD[1024] = -2.08547357E+01; + COFD[1025] = 5.60197900E+00; + COFD[1026] = -4.91450041E-01; + COFD[1027] = 2.04769375E-02; + COFD[1028] = -2.02853457E+01; + COFD[1029] = 4.79857418E+00; + COFD[1030] = -3.47075908E-01; + COFD[1031] = 1.26274459E-02; + COFD[1032] = -1.85883763E+01; + COFD[1033] = 3.93278273E+00; + COFD[1034] = -2.13272828E-01; + COFD[1035] = 6.02344859E-03; + COFD[1036] = -1.90347767E+01; + COFD[1037] = 5.06598314E+00; + COFD[1038] = -4.36785035E-01; + COFD[1039] = 1.86993379E-02; + COFD[1040] = -1.88312805E+01; + COFD[1041] = 4.92072113E+00; + COFD[1042] = -4.19607645E-01; + COFD[1043] = 1.80211316E-02; + COFD[1044] = -2.03335607E+01; + COFD[1045] = 4.80395612E+00; + COFD[1046] = -3.36445582E-01; + COFD[1047] = 1.17738922E-02; + COFD[1048] = -2.08513627E+01; + COFD[1049] = 5.47740973E+00; + COFD[1050] = -4.75672471E-01; + COFD[1051] = 1.98051777E-02; + COFD[1052] = -2.05871756E+01; + COFD[1053] = 5.40874848E+00; + COFD[1054] = -4.73021137E-01; + COFD[1055] = 1.99399542E-02; + COFD[1056] = -1.91613352E+01; + COFD[1057] = 4.92072113E+00; + COFD[1058] = -4.19607645E-01; + COFD[1059] = 1.80211316E-02; + COFD[1060] = -2.14908457E+01; + COFD[1061] = 5.46771236E+00; + COFD[1062] = -4.55756721E-01; + COFD[1063] = 1.82015761E-02; + COFD[1064] = -1.91675751E+01; + COFD[1065] = 4.92072113E+00; + COFD[1066] = -4.19607645E-01; + COFD[1067] = 1.80211316E-02; + COFD[1068] = -2.15540332E+01; + COFD[1069] = 5.56890248E+00; + COFD[1070] = -4.75938808E-01; + COFD[1071] = 1.93576793E-02; + COFD[1072] = -2.14905910E+01; + COFD[1073] = 5.40307689E+00; + COFD[1074] = -4.43970851E-01; + COFD[1075] = 1.75551940E-02; + COFD[1076] = -2.11228655E+01; + COFD[1077] = 5.23079893E+00; + COFD[1078] = -4.14177614E-01; + COFD[1079] = 1.59685774E-02; + COFD[1080] = -2.06696182E+01; + COFD[1081] = 5.41702744E+00; + COFD[1082] = -4.73391657E-01; + COFD[1083] = 1.99276501E-02; + COFD[1084] = -2.12855306E+01; + COFD[1085] = 5.58478165E+00; + COFD[1086] = -4.83791385E-01; + COFD[1087] = 1.99287687E-02; + COFD[1088] = -2.11150452E+01; + COFD[1089] = 5.58680198E+00; + COFD[1090] = -4.90676264E-01; + COFD[1091] = 2.04903046E-02; + COFD[1092] = -1.86698547E+01; + COFD[1093] = 3.99324794E+00; + COFD[1094] = -2.20009400E-01; + COFD[1095] = 6.23486913E-03; + COFD[1096] = -1.86726486E+01; + COFD[1097] = 3.99324794E+00; + COFD[1098] = -2.20009400E-01; + COFD[1099] = 6.23486913E-03; + COFD[1100] = -2.10963289E+01; + COFD[1101] = 5.58680198E+00; + COFD[1102] = -4.90676264E-01; + COFD[1103] = 2.04903046E-02; + COFD[1104] = -1.83712024E+01; + COFD[1105] = 3.89136305E+00; + COFD[1106] = -2.04539678E-01; + COFD[1107] = 5.47767494E-03; + COFD[1108] = -1.83774437E+01; + COFD[1109] = 3.89136305E+00; + COFD[1110] = -2.04539678E-01; + COFD[1111] = 5.47767494E-03; + COFD[1112] = -2.12767073E+01; + COFD[1113] = 5.44234939E+00; + COFD[1114] = -4.51144215E-01; + COFD[1115] = 1.79488154E-02; + COFD[1116] = -1.73675170E+01; + COFD[1117] = 3.39359486E+00; + COFD[1118] = -1.30431479E-01; + COFD[1119] = 1.95481403E-03; + COFD[1120] = -2.13593210E+01; + COFD[1121] = 5.44234939E+00; + COFD[1122] = -4.51144215E-01; + COFD[1123] = 1.79488154E-02; + COFD[1124] = -1.86112978E+01; + COFD[1125] = 3.99324794E+00; + COFD[1126] = -2.20009400E-01; + COFD[1127] = 6.23486913E-03; + COFD[1128] = -2.14960815E+01; + COFD[1129] = 5.40622355E+00; + COFD[1130] = -4.44553931E-01; + COFD[1131] = 1.75874049E-02; + COFD[1132] = -2.15023076E+01; + COFD[1133] = 5.40622355E+00; + COFD[1134] = -4.44553931E-01; + COFD[1135] = 1.75874049E-02; + COFD[1136] = -2.11695523E+01; + COFD[1137] = 5.32589791E+00; + COFD[1138] = -4.30486574E-01; + COFD[1139] = 1.68329330E-02; + COFD[1140] = -1.94442247E+01; + COFD[1141] = 4.32146794E+00; + COFD[1142] = -2.69707279E-01; + COFD[1143] = 8.66577388E-03; + COFD[1144] = -1.94408407E+01; + COFD[1145] = 4.32146794E+00; + COFD[1146] = -2.69707279E-01; + COFD[1147] = 8.66577388E-03; + COFD[1148] = -2.11621349E+01; + COFD[1149] = 5.32589791E+00; + COFD[1150] = -4.30486574E-01; + COFD[1151] = 1.68329330E-02; + COFD[1152] = -1.73675170E+01; + COFD[1153] = 3.39359486E+00; + COFD[1154] = -1.30431479E-01; + COFD[1155] = 1.95481403E-03; + COFD[1156] = -1.91119453E+01; + COFD[1157] = 4.07637656E+00; + COFD[1158] = -2.32523900E-01; + COFD[1159] = 6.84465193E-03; + COFD[1160] = -1.91137174E+01; + COFD[1161] = 4.07637656E+00; + COFD[1162] = -2.32523900E-01; + COFD[1163] = 6.84465193E-03; + COFD[1164] = -1.90746938E+01; + COFD[1165] = 4.07637656E+00; + COFD[1166] = -2.32523900E-01; + COFD[1167] = 6.84465193E-03; + COFD[1168] = -1.94474754E+01; + COFD[1169] = 4.32146794E+00; + COFD[1170] = -2.69707279E-01; + COFD[1171] = 8.66577388E-03; + COFD[1172] = -2.09343385E+01; + COFD[1173] = 5.60219338E+00; + COFD[1174] = -4.91427537E-01; + COFD[1175] = 2.04739682E-02; + COFD[1176] = -2.12646074E+01; + COFD[1177] = 5.14078182E+00; + COFD[1178] = -3.99059144E-01; + COFD[1179] = 1.51774418E-02; + COFD[1180] = -2.12613624E+01; + COFD[1181] = 5.14078182E+00; + COFD[1182] = -3.99059144E-01; + COFD[1183] = 1.51774418E-02; + COFD[1184] = -1.75085086E+01; + COFD[1185] = 3.47032509E+00; + COFD[1186] = -1.40838458E-01; + COFD[1187] = 2.37015028E-03; + COFD[1188] = -2.15313131E+01; + COFD[1189] = 5.46771236E+00; + COFD[1190] = -4.55756721E-01; + COFD[1191] = 1.82015761E-02; + COFD[1192] = -1.80446012E+01; + COFD[1193] = 3.51771065E+00; + COFD[1194] = -1.52253311E-01; + COFD[1195] = 3.08636059E-03; + COFD[1196] = -2.12613624E+01; + COFD[1197] = 5.14078182E+00; + COFD[1198] = -3.99059144E-01; + COFD[1199] = 1.51774418E-02; + COFD[1200] = -2.10262062E+01; + COFD[1201] = 5.11698254E+00; + COFD[1202] = -3.95123449E-01; + COFD[1203] = 1.49733125E-02; + COFD[1204] = -1.74707688E+01; + COFD[1205] = 3.24820666E+00; + COFD[1206] = -1.08560561E-01; + COFD[1207] = 8.95882277E-04; + COFD[1208] = -1.74991499E+01; + COFD[1209] = 3.24820666E+00; + COFD[1210] = -1.08560561E-01; + COFD[1211] = 8.95882277E-04; + COFD[1212] = -1.94542700E+01; + COFD[1213] = 4.15425346E+00; + COFD[1214] = -2.44286952E-01; + COFD[1215] = 7.41908815E-03; + COFD[1216] = -1.75824558E+01; + COFD[1217] = 3.27558751E+00; + COFD[1218] = -1.14957689E-01; + COFD[1219] = 1.26656220E-03; + COFD[1220] = -1.34060798E+01; + COFD[1221] = 3.12428282E+00; + COFD[1222] = -1.95255099E-01; + COFD[1223] = 8.64886685E-03; + COFD[1224] = -1.79219458E+01; + COFD[1225] = 4.27511169E+00; + COFD[1226] = -2.62619188E-01; + COFD[1227] = 8.31706726E-03; + COFD[1228] = -1.28545554E+01; + COFD[1229] = 2.10476893E+00; + COFD[1230] = 6.01825123E-02; + COFD[1231] = -7.23621530E-03; + COFD[1232] = -2.01858045E+01; + COFD[1233] = 4.98638742E+00; + COFD[1234] = -3.74079424E-01; + COFD[1235] = 1.38989242E-02; + COFD[1236] = -1.33053802E+01; + COFD[1237] = 1.60490776E+00; + COFD[1238] = 1.37655460E-01; + COFD[1239] = -1.09320872E-02; + COFD[1240] = -1.24353471E+01; + COFD[1241] = 1.18167316E+00; + COFD[1242] = 1.95072339E-01; + COFD[1243] = -1.35046476E-02; + COFD[1244] = -1.33167035E+01; + COFD[1245] = 1.54679022E+00; + COFD[1246] = 1.40719978E-01; + COFD[1247] = -1.10193915E-02; + COFD[1248] = -2.12681529E+01; + COFD[1249] = 5.56727318E+00; + COFD[1250] = -4.88945623E-01; + COFD[1251] = 2.04465586E-02; + COFD[1252] = -2.15430200E+01; + COFD[1253] = 5.58464523E+00; + COFD[1254] = -4.82163326E-01; + COFD[1255] = 1.97936648E-02; + COFD[1256] = -6.89260142E+00; + COFD[1257] = -1.29564047E+00; + COFD[1258] = 5.37453078E-01; + COFD[1259] = -2.89906473E-02; + COFD[1260] = -9.90533232E+00; + COFD[1261] = -1.42274480E-02; + COFD[1262] = 3.61615341E-01; + COFD[1263] = -2.10420692E-02; + COFD[1264] = -1.46962650E+01; + COFD[1265] = 2.24764514E+00; + COFD[1266] = 3.93472679E-02; + COFD[1267] = -6.16844864E-03; + COFD[1268] = -2.10740400E+01; + COFD[1269] = 5.60950566E+00; + COFD[1270] = -4.89767284E-01; + COFD[1271] = 2.02992743E-02; + COFD[1272] = -1.95474044E+01; + COFD[1273] = 4.34561895E+00; + COFD[1274] = -2.75548016E-01; + COFD[1275] = 9.02991097E-03; + COFD[1276] = -1.78434254E+01; + COFD[1277] = 3.51558388E+00; + COFD[1278] = -1.50914513E-01; + COFD[1279] = 3.00492426E-03; + COFD[1280] = -1.98881046E+01; + COFD[1281] = 5.30059518E+00; + COFD[1282] = -4.63220946E-01; + COFD[1283] = 1.96850670E-02; + COFD[1284] = -1.96671006E+01; + COFD[1285] = 5.15723744E+00; + COFD[1286] = -4.46634540E-01; + COFD[1287] = 1.90459077E-02; + COFD[1288] = -2.00724490E+01; + COFD[1289] = 4.63919655E+00; + COFD[1290] = -3.14367402E-01; + COFD[1291] = 1.07849121E-02; + COFD[1292] = -2.12083409E+01; + COFD[1293] = 5.49659015E+00; + COFD[1294] = -4.71038169E-01; + COFD[1295] = 1.93225292E-02; + COFD[1296] = -2.13230390E+01; + COFD[1297] = 5.58925703E+00; + COFD[1298] = -4.90911823E-01; + COFD[1299] = 2.04973238E-02; + COFD[1300] = -1.99932529E+01; + COFD[1301] = 5.15723744E+00; + COFD[1302] = -4.46634540E-01; + COFD[1303] = 1.90459077E-02; + COFD[1304] = -2.12462798E+01; + COFD[1305] = 5.22087094E+00; + COFD[1306] = -4.12454534E-01; + COFD[1307] = 1.58767631E-02; + COFD[1308] = -1.99997224E+01; + COFD[1309] = 5.15723744E+00; + COFD[1310] = -4.46634540E-01; + COFD[1311] = 1.90459077E-02; + COFD[1312] = -2.14998255E+01; + COFD[1313] = 5.40589161E+00; + COFD[1314] = -4.44491768E-01; + COFD[1315] = 1.75839507E-02; + COFD[1316] = -2.12645656E+01; + COFD[1317] = 5.18674404E+00; + COFD[1318] = -4.06719624E-01; + COFD[1319] = 1.55766869E-02; + COFD[1320] = -2.06508165E+01; + COFD[1321] = 4.90143589E+00; + COFD[1322] = -3.60695157E-01; + COFD[1323] = 1.32250663E-02; + COFD[1324] = -2.13091713E+01; + COFD[1325] = 5.57469289E+00; + COFD[1326] = -4.89543617E-01; + COFD[1327] = 2.04581167E-02; + COFD[1328] = -2.14780026E+01; + COFD[1329] = 5.54943214E+00; + COFD[1330] = -4.72272137E-01; + COFD[1331] = 1.91530733E-02; + COFD[1332] = -2.14161791E+01; + COFD[1333] = 5.58383094E+00; + COFD[1334] = -4.82465209E-01; + COFD[1335] = 1.98229521E-02; + COFD[1336] = -1.73650141E+01; + COFD[1337] = 3.30076573E+00; + COFD[1338] = -1.15643333E-01; + COFD[1339] = 1.15786554E-03; + COFD[1340] = -1.73679281E+01; + COFD[1341] = 3.30076573E+00; + COFD[1342] = -1.15643333E-01; + COFD[1343] = 1.15786554E-03; + COFD[1344] = -2.13969677E+01; + COFD[1345] = 5.58383094E+00; + COFD[1346] = -4.82465209E-01; + COFD[1347] = 1.98229521E-02; + COFD[1348] = -1.70190606E+01; + COFD[1349] = 3.18129500E+00; + COFD[1350] = -9.79323017E-02; + COFD[1351] = 3.07241731E-04; + COFD[1352] = -1.70255316E+01; + COFD[1353] = 3.18129500E+00; + COFD[1354] = -9.79323017E-02; + COFD[1355] = 3.07241731E-04; + COFD[1356] = -2.10068723E+01; + COFD[1357] = 5.18360873E+00; + COFD[1358] = -4.06202270E-01; + COFD[1359] = 1.55498514E-02; + COFD[1360] = -1.64045655E+01; + COFD[1361] = 2.89237199E+00; + COFD[1362] = -5.73821276E-02; + COFD[1363] = -1.51675871E-03; + COFD[1364] = -2.10927388E+01; + COFD[1365] = 5.18360873E+00; + COFD[1366] = -4.06202270E-01; + COFD[1367] = 1.55498514E-02; + COFD[1368] = -1.73040947E+01; + COFD[1369] = 3.30076573E+00; + COFD[1370] = -1.15643333E-01; + COFD[1371] = 1.15786554E-03; + COFD[1372] = -2.11602792E+01; + COFD[1373] = 5.12483234E+00; + COFD[1374] = -3.96415670E-01; + COFD[1375] = 1.50401854E-02; + COFD[1376] = -2.11667346E+01; + COFD[1377] = 5.12483234E+00; + COFD[1378] = -3.96415670E-01; + COFD[1379] = 1.50401854E-02; + COFD[1380] = -2.07190545E+01; + COFD[1381] = 4.99119827E+00; + COFD[1382] = -3.74837536E-01; + COFD[1383] = 1.39371282E-02; + COFD[1384] = -1.82315463E+01; + COFD[1385] = 3.66839604E+00; + COFD[1386] = -1.70442317E-01; + COFD[1387] = 3.80325920E-03; + COFD[1388] = -1.82280214E+01; + COFD[1389] = 3.66839604E+00; + COFD[1390] = -1.70442317E-01; + COFD[1391] = 3.80325920E-03; + COFD[1392] = -2.07113753E+01; + COFD[1393] = 4.99119827E+00; + COFD[1394] = -3.74837536E-01; + COFD[1395] = 1.39371282E-02; + COFD[1396] = -1.64045655E+01; + COFD[1397] = 2.89237199E+00; + COFD[1398] = -5.73821276E-02; + COFD[1399] = -1.51675871E-03; + COFD[1400] = -1.78038538E+01; + COFD[1401] = 3.38620667E+00; + COFD[1402] = -1.28331518E-01; + COFD[1403] = 1.76820158E-03; + COFD[1404] = -1.78057072E+01; + COFD[1405] = 3.38620667E+00; + COFD[1406] = -1.28331518E-01; + COFD[1407] = 1.76820158E-03; + COFD[1408] = -1.77649621E+01; + COFD[1409] = 3.38620667E+00; + COFD[1410] = -1.28331518E-01; + COFD[1411] = 1.76820158E-03; + COFD[1412] = -1.82349332E+01; + COFD[1413] = 3.66839604E+00; + COFD[1414] = -1.70442317E-01; + COFD[1415] = 3.80325920E-03; + COFD[1416] = -2.12402451E+01; + COFD[1417] = 5.58521663E+00; + COFD[1418] = -4.81072871E-01; + COFD[1419] = 1.97001216E-02; + COFD[1420] = -2.05328388E+01; + COFD[1421] = 4.69199755E+00; + COFD[1422] = -3.27480766E-01; + COFD[1423] = 1.15480199E-02; + COFD[1424] = -2.05294577E+01; + COFD[1425] = 4.69199755E+00; + COFD[1426] = -3.27480766E-01; + COFD[1427] = 1.15480199E-02; + COFD[1428] = -1.57444899E+01; + COFD[1429] = 2.59050159E+00; + COFD[1430] = -1.10888322E-02; + COFD[1431] = -3.84456519E-03; + COFD[1432] = -2.12885230E+01; + COFD[1433] = 5.22087094E+00; + COFD[1434] = -4.12454534E-01; + COFD[1435] = 1.58767631E-02; + COFD[1436] = -1.68892225E+01; + COFD[1437] = 2.90902244E+00; + COFD[1438] = -6.10251026E-02; + COFD[1439] = -1.33070841E-03; + COFD[1440] = -2.05294577E+01; + COFD[1441] = 4.69199755E+00; + COFD[1442] = -3.27480766E-01; + COFD[1443] = 1.15480199E-02; + COFD[1444] = -2.02818143E+01; + COFD[1445] = 4.65910184E+00; + COFD[1446] = -3.22288826E-01; + COFD[1447] = 1.12867421E-02; + COFD[1448] = -1.64911641E+01; + COFD[1449] = 2.74071039E+00; + COFD[1450] = -3.44262084E-02; + COFD[1451] = -2.62800134E-03; + COFD[1452] = -1.65209429E+01; + COFD[1453] = 2.74071039E+00; + COFD[1454] = -3.44262084E-02; + COFD[1455] = -2.62800134E-03; + COFD[1456] = -1.81510745E+01; + COFD[1457] = 3.46814688E+00; + COFD[1458] = -1.40514594E-01; + COFD[1459] = 2.35456074E-03; + COFD[1460] = -1.64944060E+01; + COFD[1461] = 2.71124427E+00; + COFD[1462] = -3.15902016E-02; + COFD[1463] = -2.72934481E-03; + COFD[1464] = -1.33335038E+01; + COFD[1465] = 3.06734102E+00; + COFD[1466] = -1.87833641E-01; + COFD[1467] = 8.32589738E-03; + COFD[1468] = -1.85344776E+01; + COFD[1469] = 4.55115669E+00; + COFD[1470] = -3.05189484E-01; + COFD[1471] = 1.04250907E-02; + COFD[1472] = -1.38702769E+01; + COFD[1473] = 2.55147169E+00; + COFD[1474] = -5.28965629E-03; + COFD[1475] = -4.12348289E-03; + COFD[1476] = -2.05569140E+01; + COFD[1477] = 5.10438012E+00; + COFD[1478] = -3.93081948E-01; + COFD[1479] = 1.48686571E-02; + COFD[1480] = -1.50092025E+01; + COFD[1481] = 2.38062157E+00; + COFD[1482] = 1.99252932E-02; + COFD[1483] = -5.32877179E-03; + COFD[1484] = -1.33167035E+01; + COFD[1485] = 1.54679022E+00; + COFD[1486] = 1.40719978E-01; + COFD[1487] = -1.10193915E-02; + COFD[1488] = -1.36786738E+01; + COFD[1489] = 1.61944045E+00; + COFD[1490] = 1.30289053E-01; + COFD[1491] = -1.05318520E-02; + COFD[1492] = -2.12047929E+01; + COFD[1493] = 5.49347974E+00; + COFD[1494] = -4.81610665E-01; + COFD[1495] = 2.02170764E-02; + COFD[1496] = -2.17108249E+01; + COFD[1497] = 5.59545000E+00; + COFD[1498] = -4.86509076E-01; + COFD[1499] = 2.01004433E-02; + COFD[1500] = -5.37563029E+00; + COFD[1501] = -2.05534906E+00; + COFD[1502] = 6.48131309E-01; + COFD[1503] = -3.43386291E-02; + COFD[1504] = -9.10250228E+00; + COFD[1505] = -4.31622721E-01; + COFD[1506] = 4.22318248E-01; + COFD[1507] = -2.40856026E-02; + COFD[1508] = -1.60659357E+01; + COFD[1509] = 2.81959295E+00; + COFD[1510] = -4.48397520E-02; + COFD[1511] = -2.22787145E-03; + COFD[1512] = -2.02504095E+01; + COFD[1513] = 5.35928062E+00; + COFD[1514] = -4.69546752E-01; + COFD[1515] = 1.99081785E-02; + COFD[1516] = -1.97266699E+01; + COFD[1517] = 4.29876708E+00; + COFD[1518] = -2.66236596E-01; + COFD[1519] = 8.49501459E-03; + COFD[1520] = -1.92220797E+01; + COFD[1521] = 4.03790912E+00; + COFD[1522] = -2.26727325E-01; + COFD[1523] = 6.56182163E-03; + COFD[1524] = -2.02285289E+01; + COFD[1525] = 5.35928062E+00; + COFD[1526] = -4.69546752E-01; + COFD[1527] = 1.99081785E-02; + COFD[1528] = -2.00158432E+01; + COFD[1529] = 5.22398863E+00; + COFD[1530] = -4.54139252E-01; + COFD[1531] = 1.93249704E-02; + COFD[1532] = -2.16057148E+01; + COFD[1533] = 5.43597707E+00; + COFD[1534] = -4.49997279E-01; + COFD[1535] = 1.78863220E-02; + COFD[1536] = -2.16625502E+01; + COFD[1537] = 5.58487889E+00; + COFD[1538] = -4.81510208E-01; + COFD[1539] = 1.97381585E-02; + COFD[1540] = -2.16181820E+01; + COFD[1541] = 5.60676911E+00; + COFD[1542] = -4.91288850E-01; + COFD[1543] = 2.04390159E-02; + COFD[1544] = -2.03899952E+01; + COFD[1545] = 5.22398863E+00; + COFD[1546] = -4.54139252E-01; + COFD[1547] = 1.93249704E-02; + COFD[1548] = -2.13140949E+01; + COFD[1549] = 5.12973467E+00; + COFD[1550] = -3.97227114E-01; + COFD[1551] = 1.50822846E-02; + COFD[1552] = -2.03988744E+01; + COFD[1553] = 5.22398863E+00; + COFD[1554] = -4.54139252E-01; + COFD[1555] = 1.93249704E-02; + COFD[1556] = -2.15956965E+01; + COFD[1557] = 5.33738061E+00; + COFD[1558] = -4.32462315E-01; + COFD[1559] = 1.69378545E-02; + COFD[1560] = -2.16417698E+01; + COFD[1561] = 5.30418388E+00; + COFD[1562] = -4.26816026E-01; + COFD[1563] = 1.66399665E-02; + COFD[1564] = -2.11292736E+01; + COFD[1565] = 5.03941836E+00; + COFD[1566] = -3.82548739E-01; + COFD[1567] = 1.43287566E-02; + COFD[1568] = -2.12260941E+01; + COFD[1569] = 5.49649400E+00; + COFD[1570] = -4.81935855E-01; + COFD[1571] = 2.02285574E-02; + COFD[1572] = -2.16140671E+01; + COFD[1573] = 5.58521241E+00; + COFD[1574] = -4.81037513E-01; + COFD[1575] = 1.96972092E-02; + COFD[1576] = -2.16230624E+01; + COFD[1577] = 5.58510296E+00; + COFD[1578] = -4.80329935E-01; + COFD[1579] = 1.96391108E-02; + COFD[1580] = -1.71210008E+01; + COFD[1581] = 3.07957371E+00; + COFD[1582] = -8.29530731E-02; + COFD[1583] = -4.08199184E-04; + COFD[1584] = -1.71252665E+01; + COFD[1585] = 3.07957371E+00; + COFD[1586] = -8.29530731E-02; + COFD[1587] = -4.08199184E-04; + COFD[1588] = -2.15991964E+01; + COFD[1589] = 5.58510296E+00; + COFD[1590] = -4.80329935E-01; + COFD[1591] = 1.96391108E-02; + COFD[1592] = -1.66594961E+01; + COFD[1593] = 2.92467951E+00; + COFD[1594] = -6.02468024E-02; + COFD[1595] = -1.49200554E-03; + COFD[1596] = -1.66683771E+01; + COFD[1597] = 2.92467951E+00; + COFD[1598] = -6.02468024E-02; + COFD[1599] = -1.49200554E-03; + COFD[1600] = -2.10225345E+01; + COFD[1601] = 5.08229479E+00; + COFD[1602] = -3.89506066E-01; + COFD[1603] = 1.46854310E-02; + COFD[1604] = -1.78587597E+01; + COFD[1605] = 3.46012129E+00; + COFD[1606] = -1.39321422E-01; + COFD[1607] = 2.29713028E-03; + COFD[1608] = -2.11435790E+01; + COFD[1609] = 5.08229479E+00; + COFD[1610] = -3.89506066E-01; + COFD[1611] = 1.46854310E-02; + COFD[1612] = -1.70342659E+01; + COFD[1613] = 3.07957371E+00; + COFD[1614] = -8.29530731E-02; + COFD[1615] = -4.08199184E-04; + COFD[1616] = -2.11436895E+01; + COFD[1617] = 5.01095019E+00; + COFD[1618] = -3.77990423E-01; + COFD[1619] = 1.40971075E-02; + COFD[1620] = -2.11525510E+01; + COFD[1621] = 5.01095019E+00; + COFD[1622] = -3.77990423E-01; + COFD[1623] = 1.40971075E-02; + COFD[1624] = -2.06386145E+01; + COFD[1625] = 4.85102209E+00; + COFD[1626] = -3.52736781E-01; + COFD[1627] = 1.28240750E-02; + COFD[1628] = -1.79799478E+01; + COFD[1629] = 3.44455350E+00; + COFD[1630] = -1.37007039E-01; + COFD[1631] = 2.18576566E-03; + COFD[1632] = -1.79748615E+01; + COFD[1633] = 3.44455350E+00; + COFD[1634] = -1.37007039E-01; + COFD[1635] = 2.18576566E-03; + COFD[1636] = -2.06282331E+01; + COFD[1637] = 4.85102209E+00; + COFD[1638] = -3.52736781E-01; + COFD[1639] = 1.28240750E-02; + COFD[1640] = -1.78587597E+01; + COFD[1641] = 3.46012129E+00; + COFD[1642] = -1.39321422E-01; + COFD[1643] = 2.29713028E-03; + COFD[1644] = -1.75840131E+01; + COFD[1645] = 3.16971112E+00; + COFD[1646] = -9.62217423E-02; + COFD[1647] = 2.25481371E-04; + COFD[1648] = -1.75868130E+01; + COFD[1649] = 3.16971112E+00; + COFD[1650] = -9.62217423E-02; + COFD[1651] = 2.25481371E-04; + COFD[1652] = -1.75264190E+01; + COFD[1653] = 3.16971112E+00; + COFD[1654] = -9.62217423E-02; + COFD[1655] = 2.25481371E-04; + COFD[1656] = -1.79848500E+01; + COFD[1657] = 3.44455350E+00; + COFD[1658] = -1.37007039E-01; + COFD[1659] = 2.18576566E-03; + COFD[1660] = -2.15074629E+01; + COFD[1661] = 5.57871483E+00; + COFD[1662] = -4.77877494E-01; + COFD[1663] = 1.94684045E-02; + COFD[1664] = -2.05034734E+01; + COFD[1665] = 4.56161113E+00; + COFD[1666] = -3.06816904E-01; + COFD[1667] = 1.05061269E-02; + COFD[1668] = -2.04985790E+01; + COFD[1669] = 4.56161113E+00; + COFD[1670] = -3.06816904E-01; + COFD[1671] = 1.05061269E-02; + COFD[1672] = -1.54669740E+01; + COFD[1673] = 2.36980340E+00; + COFD[1674] = 2.15108171E-02; + COFD[1675] = -5.40419174E-03; + COFD[1676] = -2.13765521E+01; + COFD[1677] = 5.12973467E+00; + COFD[1678] = -3.97227114E-01; + COFD[1679] = 1.50822846E-02; + COFD[1680] = -1.74338927E+01; + COFD[1681] = 3.01407830E+00; + COFD[1682] = -7.33493071E-02; + COFD[1683] = -8.66480855E-04; + COFD[1684] = -2.04985790E+01; + COFD[1685] = 4.56161113E+00; + COFD[1686] = -3.06816904E-01; + COFD[1687] = 1.05061269E-02; + COFD[1688] = -2.02438429E+01; + COFD[1689] = 4.52517003E+00; + COFD[1690] = -3.01150441E-01; + COFD[1691] = 1.02240234E-02; + COFD[1692] = -1.79078464E+01; + COFD[1693] = 3.27337027E+00; + COFD[1694] = -1.11579785E-01; + COFD[1695] = 9.62553317E-04; + COFD[1696] = -1.79546102E+01; + COFD[1697] = 3.27337027E+00; + COFD[1698] = -1.11579785E-01; + COFD[1699] = 9.62553317E-04; + COFD[1700] = -1.79371884E+01; + COFD[1701] = 3.25061457E+00; + COFD[1702] = -1.08204192E-01; + COFD[1703] = 8.00158272E-04; + COFD[1704] = -1.76203770E+01; + COFD[1705] = 3.08619445E+00; + COFD[1706] = -8.39256672E-02; + COFD[1707] = -3.61771216E-04; + COFD[1708] = -1.10385173E+01; + COFD[1709] = 2.18153450E+00; + COFD[1710] = -7.52245604E-02; + COFD[1711] = 3.56782076E-03; + COFD[1712] = -1.73838617E+01; + COFD[1713] = 4.67228330E+00; + COFD[1714] = -3.90205949E-01; + COFD[1715] = 1.68607940E-02; + COFD[1716] = -1.89120345E+01; + COFD[1717] = 5.34757808E+00; + COFD[1718] = -4.68602598E-01; + COFD[1719] = 1.98905006E-02; + COFD[1720] = -1.73789692E+01; + COFD[1721] = 4.33210247E+00; + COFD[1722] = -3.48472307E-01; + COFD[1723] = 1.51492440E-02; + COFD[1724] = -2.06327399E+01; + COFD[1725] = 5.41239664E+00; + COFD[1726] = -4.73252401E-01; + COFD[1727] = 1.99402323E-02; + COFD[1728] = -2.12681529E+01; + COFD[1729] = 5.56727318E+00; + COFD[1730] = -4.88945623E-01; + COFD[1731] = 2.04465586E-02; + COFD[1732] = -2.12047929E+01; + COFD[1733] = 5.49347974E+00; + COFD[1734] = -4.81610665E-01; + COFD[1735] = 2.02170764E-02; + COFD[1736] = -1.49902572E+01; + COFD[1737] = 3.26263963E+00; + COFD[1738] = -2.12797135E-01; + COFD[1739] = 9.39122147E-03; + COFD[1740] = -1.58437223E+01; + COFD[1741] = 3.56767010E+00; + COFD[1742] = -2.51955155E-01; + COFD[1743] = 1.10705973E-02; + COFD[1744] = -2.14192810E+01; + COFD[1745] = 5.26680958E+00; + COFD[1746] = -4.20495710E-01; + COFD[1747] = 1.63073013E-02; + COFD[1748] = -2.17641885E+01; + COFD[1749] = 5.53514051E+00; + COFD[1750] = -4.69541443E-01; + COFD[1751] = 1.89997883E-02; + COFD[1752] = -2.04411865E+01; + COFD[1753] = 5.33649746E+00; + COFD[1754] = -4.67424544E-01; + COFD[1755] = 1.98497435E-02; + COFD[1756] = -1.40493442E+01; + COFD[1757] = 3.07863615E+00; + COFD[1758] = -1.89297616E-01; + COFD[1759] = 8.38923699E-03; + COFD[1760] = -1.93072927E+01; + COFD[1761] = 4.77804231E+00; + COFD[1762] = -4.02646571E-01; + COFD[1763] = 1.73482156E-02; + COFD[1764] = -1.97211401E+01; + COFD[1765] = 4.90940208E+00; + COFD[1766] = -4.18213341E-01; + COFD[1767] = 1.79636209E-02; + COFD[1768] = -1.40284344E+01; + COFD[1769] = 3.07863615E+00; + COFD[1770] = -1.89297616E-01; + COFD[1771] = 8.38923699E-03; + COFD[1772] = -1.39224736E+01; + COFD[1773] = 2.97368882E+00; + COFD[1774] = -1.75780675E-01; + COFD[1775] = 7.80851005E-03; + COFD[1776] = -1.72618556E+01; + COFD[1777] = 4.11710040E+00; + COFD[1778] = -3.22173396E-01; + COFD[1779] = 1.40739118E-02; + COFD[1780] = -1.59734961E+01; + COFD[1781] = 3.65004442E+00; + COFD[1782] = -2.62220379E-01; + COFD[1783] = 1.14980829E-02; + COFD[1784] = -1.55423096E+01; + COFD[1785] = 3.47082589E+00; + COFD[1786] = -2.39625350E-01; + COFD[1787] = 1.05457807E-02; + COFD[1788] = -1.42736871E+01; + COFD[1789] = 2.97368882E+00; + COFD[1790] = -1.75780675E-01; + COFD[1791] = 7.80851005E-03; + COFD[1792] = -1.79862973E+01; + COFD[1793] = 4.31286117E+00; + COFD[1794] = -3.46078088E-01; + COFD[1795] = 1.50496019E-02; + COFD[1796] = -1.42819991E+01; + COFD[1797] = 2.97368882E+00; + COFD[1798] = -1.75780675E-01; + COFD[1799] = 7.80851005E-03; + COFD[1800] = -1.74591805E+01; + COFD[1801] = 4.14502418E+00; + COFD[1802] = -3.25561253E-01; + COFD[1803] = 1.42112953E-02; + COFD[1804] = -1.76284291E+01; + COFD[1805] = 4.17234787E+00; + COFD[1806] = -3.28949672E-01; + COFD[1807] = 1.43520946E-02; + COFD[1808] = -1.81516924E+01; + COFD[1809] = 4.38013990E+00; + COFD[1810] = -3.54467740E-01; + COFD[1811] = 1.53996225E-02; + COFD[1812] = -1.50070196E+01; + COFD[1813] = 3.26470640E+00; + COFD[1814] = -2.13053988E-01; + COFD[1815] = 9.40186016E-03; + COFD[1816] = -1.59373048E+01; + COFD[1817] = 3.65838982E+00; + COFD[1818] = -2.63186304E-01; + COFD[1819] = 1.15349654E-02; + COFD[1820] = -1.59685456E+01; + COFD[1821] = 3.67140538E+00; + COFD[1822] = -2.64690812E-01; + COFD[1823] = 1.15922062E-02; + COFD[1824] = -2.04749444E+01; + COFD[1825] = 5.19267047E+00; + COFD[1826] = -4.50481413E-01; + COFD[1827] = 1.91823447E-02; + COFD[1828] = -2.04788760E+01; + COFD[1829] = 5.19267047E+00; + COFD[1830] = -4.50481413E-01; + COFD[1831] = 1.91823447E-02; + COFD[1832] = -1.59456940E+01; + COFD[1833] = 3.67140538E+00; + COFD[1834] = -2.64690812E-01; + COFD[1835] = 1.15922062E-02; + COFD[1836] = -2.04837275E+01; + COFD[1837] = 5.23511316E+00; + COFD[1838] = -4.55430278E-01; + COFD[1839] = 1.93749238E-02; + COFD[1840] = -2.04920412E+01; + COFD[1841] = 5.23511316E+00; + COFD[1842] = -4.55430278E-01; + COFD[1843] = 1.93749238E-02; + COFD[1844] = -1.78915878E+01; + COFD[1845] = 4.34783995E+00; + COFD[1846] = -3.50433116E-01; + COFD[1847] = 1.52309711E-02; + COFD[1848] = -2.02341772E+01; + COFD[1849] = 5.13953239E+00; + COFD[1850] = -4.45176192E-01; + COFD[1851] = 1.90172140E-02; + COFD[1852] = -1.80041722E+01; + COFD[1853] = 4.34783995E+00; + COFD[1854] = -3.50433116E-01; + COFD[1855] = 1.52309711E-02; + COFD[1856] = -2.03944620E+01; + COFD[1857] = 5.19267047E+00; + COFD[1858] = -4.50481413E-01; + COFD[1859] = 1.91823447E-02; + COFD[1860] = -1.82676973E+01; + COFD[1861] = 4.39946659E+00; + COFD[1862] = -3.56868594E-01; + COFD[1863] = 1.54994010E-02; + COFD[1864] = -1.82759923E+01; + COFD[1865] = 4.39946659E+00; + COFD[1866] = -3.56868594E-01; + COFD[1867] = 1.54994010E-02; + COFD[1868] = -1.83201475E+01; + COFD[1869] = 4.48287609E+00; + COFD[1870] = -3.66965862E-01; + COFD[1871] = 1.59071909E-02; + COFD[1872] = -2.02774780E+01; + COFD[1873] = 5.10801853E+00; + COFD[1874] = -4.41694672E-01; + COFD[1875] = 1.88907466E-02; + COFD[1876] = -2.02727735E+01; + COFD[1877] = 5.10801853E+00; + COFD[1878] = -4.41694672E-01; + COFD[1879] = 1.88907466E-02; + COFD[1880] = -1.83103949E+01; + COFD[1881] = 4.48287609E+00; + COFD[1882] = -3.66965862E-01; + COFD[1883] = 1.59071909E-02; + COFD[1884] = -2.02341772E+01; + COFD[1885] = 5.13953239E+00; + COFD[1886] = -4.45176192E-01; + COFD[1887] = 1.90172140E-02; + COFD[1888] = -2.06405757E+01; + COFD[1889] = 5.16447415E+00; + COFD[1890] = -4.47257965E-01; + COFD[1891] = 1.90599558E-02; + COFD[1892] = -2.06431361E+01; + COFD[1893] = 5.16447415E+00; + COFD[1894] = -4.47257965E-01; + COFD[1895] = 1.90599558E-02; + COFD[1896] = -2.05876464E+01; + COFD[1897] = 5.16447415E+00; + COFD[1898] = -4.47257965E-01; + COFD[1899] = 1.90599558E-02; + COFD[1900] = -2.02820088E+01; + COFD[1901] = 5.10801853E+00; + COFD[1902] = -4.41694672E-01; + COFD[1903] = 1.88907466E-02; + COFD[1904] = -1.60002696E+01; + COFD[1905] = 3.72815401E+00; + COFD[1906] = -2.71929575E-01; + COFD[1907] = 1.19005926E-02; + COFD[1908] = -1.92192618E+01; + COFD[1909] = 4.66708646E+00; + COFD[1910] = -3.89579214E-01; + COFD[1911] = 1.68355219E-02; + COFD[1912] = -1.92147384E+01; + COFD[1913] = 4.66708646E+00; + COFD[1914] = -3.89579214E-01; + COFD[1915] = 1.68355219E-02; + COFD[1916] = -2.09114424E+01; + COFD[1917] = 5.37250043E+00; + COFD[1918] = -4.70431495E-01; + COFD[1919] = 1.99127479E-02; + COFD[1920] = -1.80437185E+01; + COFD[1921] = 4.31286117E+00; + COFD[1922] = -3.46078088E-01; + COFD[1923] = 1.50496019E-02; + COFD[1924] = -2.10048902E+01; + COFD[1925] = 5.22890377E+00; + COFD[1926] = -4.54710080E-01; + COFD[1927] = 1.93470762E-02; + COFD[1928] = -1.92147384E+01; + COFD[1929] = 4.66708646E+00; + COFD[1930] = -3.89579214E-01; + COFD[1931] = 1.68355219E-02; + COFD[1932] = -1.90938383E+01; + COFD[1933] = 4.68455783E+00; + COFD[1934] = -3.91682663E-01; + COFD[1935] = 1.69201849E-02; + COFD[1936] = -2.07932975E+01; + COFD[1937] = 5.18224032E+00; + COFD[1938] = -4.49268283E-01; + COFD[1939] = 1.91352661E-02; + COFD[1940] = -2.08356359E+01; + COFD[1941] = 5.18224032E+00; + COFD[1942] = -4.49268283E-01; + COFD[1943] = 1.91352661E-02; + COFD[1944] = -2.07628446E+01; + COFD[1945] = 5.15214074E+00; + COFD[1946] = -4.46265380E-01; + COFD[1947] = 1.90419378E-02; + COFD[1948] = -2.10425581E+01; + COFD[1949] = 5.23195488E+00; + COFD[1950] = -4.55064093E-01; + COFD[1951] = 1.93607706E-02; + COFD[1952] = -1.10958620E+01; + COFD[1953] = 2.19963192E+00; + COFD[1954] = -7.63945917E-02; + COFD[1955] = 3.55795157E-03; + COFD[1956] = -1.82719011E+01; + COFD[1957] = 4.99503517E+00; + COFD[1958] = -4.28412041E-01; + COFD[1959] = 1.83693029E-02; + COFD[1960] = -1.95231122E+01; + COFD[1961] = 5.53744988E+00; + COFD[1962] = -4.86174143E-01; + COFD[1963] = 2.03698006E-02; + COFD[1964] = -1.83667938E+01; + COFD[1965] = 4.68398332E+00; + COFD[1966] = -3.91616912E-01; + COFD[1967] = 1.69176937E-02; + COFD[1968] = -2.12988695E+01; + COFD[1969] = 5.60302615E+00; + COFD[1970] = -4.91279534E-01; + COFD[1971] = 2.04573630E-02; + COFD[1972] = -2.15430200E+01; + COFD[1973] = 5.58464523E+00; + COFD[1974] = -4.82163326E-01; + COFD[1975] = 1.97936648E-02; + COFD[1976] = -2.17108249E+01; + COFD[1977] = 5.59545000E+00; + COFD[1978] = -4.86509076E-01; + COFD[1979] = 2.01004433E-02; + COFD[1980] = -1.58437223E+01; + COFD[1981] = 3.56767010E+00; + COFD[1982] = -2.51955155E-01; + COFD[1983] = 1.10705973E-02; + COFD[1984] = -1.68176885E+01; + COFD[1985] = 3.91156739E+00; + COFD[1986] = -2.95919523E-01; + COFD[1987] = 1.29499949E-02; + COFD[1988] = -2.05903262E+01; + COFD[1989] = 4.78773541E+00; + COFD[1990] = -3.42732710E-01; + COFD[1991] = 1.23197278E-02; + COFD[1992] = -2.15101877E+01; + COFD[1993] = 5.30562052E+00; + COFD[1994] = -4.27053527E-01; + COFD[1995] = 1.66523051E-02; + COFD[1996] = -2.10888736E+01; + COFD[1997] = 5.51909069E+00; + COFD[1998] = -4.84381595E-01; + COFD[1999] = 2.03154856E-02; + COFD[2000] = -1.47177540E+01; + COFD[2001] = 3.32226382E+00; + COFD[2002] = -2.20317355E-01; + COFD[2003] = 9.70758636E-03; + COFD[2004] = -2.03291050E+01; + COFD[2005] = 5.11082778E+00; + COFD[2006] = -4.42019164E-01; + COFD[2007] = 1.89032239E-02; + COFD[2008] = -2.06467541E+01; + COFD[2009] = 5.19852770E+00; + COFD[2010] = -4.51169320E-01; + COFD[2011] = 1.92093537E-02; + COFD[2012] = -1.46943526E+01; + COFD[2013] = 3.32226382E+00; + COFD[2014] = -2.20317355E-01; + COFD[2015] = 9.70758636E-03; + COFD[2016] = -1.46066183E+01; + COFD[2017] = 3.22631691E+00; + COFD[2018] = -2.08309851E-01; + COFD[2019] = 9.20661731E-03; + COFD[2020] = -1.81377590E+01; + COFD[2021] = 4.41657539E+00; + COFD[2022] = -3.58972959E-01; + COFD[2023] = 1.55858969E-02; + COFD[2024] = -1.70442805E+01; + COFD[2025] = 4.03883518E+00; + COFD[2026] = -3.12312486E-01; + COFD[2027] = 1.36574727E-02; + COFD[2028] = -1.63644138E+01; + COFD[2029] = 3.75660317E+00; + COFD[2030] = -2.75657865E-01; + COFD[2031] = 1.20638560E-02; + COFD[2032] = -1.49908240E+01; + COFD[2033] = 3.22631691E+00; + COFD[2034] = -2.08309851E-01; + COFD[2035] = 9.20661731E-03; + COFD[2036] = -1.90306321E+01; + COFD[2037] = 4.66678974E+00; + COFD[2038] = -3.89543420E-01; + COFD[2039] = 1.68340781E-02; + COFD[2040] = -1.50006410E+01; + COFD[2041] = 3.22631691E+00; + COFD[2042] = -2.08309851E-01; + COFD[2043] = 9.20661731E-03; + COFD[2044] = -1.83980389E+01; + COFD[2045] = 4.46575801E+00; + COFD[2046] = -3.64946718E-01; + COFD[2047] = 1.58280304E-02; + COFD[2048] = -1.85708430E+01; + COFD[2049] = 4.49214688E+00; + COFD[2050] = -3.68069551E-01; + COFD[2051] = 1.59509776E-02; + COFD[2052] = -1.91618695E+01; + COFD[2053] = 4.71821931E+00; + COFD[2054] = -3.95538639E-01; + COFD[2055] = 1.70664275E-02; + COFD[2056] = -1.58629911E+01; + COFD[2057] = 3.57066455E+00; + COFD[2058] = -2.52338413E-01; + COFD[2059] = 1.10869939E-02; + COFD[2060] = -1.70002758E+01; + COFD[2061] = 4.05379636E+00; + COFD[2062] = -3.14193604E-01; + COFD[2063] = 1.37367146E-02; + COFD[2064] = -1.70512998E+01; + COFD[2065] = 4.07611397E+00; + COFD[2066] = -3.17016326E-01; + COFD[2067] = 1.38564090E-02; + COFD[2068] = -2.12690837E+01; + COFD[2069] = 5.41712776E+00; + COFD[2070] = -4.73394821E-01; + COFD[2071] = 1.99273933E-02; + COFD[2072] = -2.12739255E+01; + COFD[2073] = 5.41712776E+00; + COFD[2074] = -4.73394821E-01; + COFD[2075] = 1.99273933E-02; + COFD[2076] = -1.70258526E+01; + COFD[2077] = 4.07611397E+00; + COFD[2078] = -3.17016326E-01; + COFD[2079] = 1.38564090E-02; + COFD[2080] = -2.12283132E+01; + COFD[2081] = 5.44680905E+00; + COFD[2082] = -4.76469936E-01; + COFD[2083] = 2.00301629E-02; + COFD[2084] = -2.12381320E+01; + COFD[2085] = 5.44680905E+00; + COFD[2086] = -4.76469936E-01; + COFD[2087] = 2.00301629E-02; + COFD[2088] = -1.89000409E+01; + COFD[2089] = 4.69504199E+00; + COFD[2090] = -3.92875140E-01; + COFD[2091] = 1.69649943E-02; + COFD[2092] = -2.10509435E+01; + COFD[2093] = 5.38473930E+00; + COFD[2094] = -4.71310853E-01; + COFD[2095] = 1.99222346E-02; + COFD[2096] = -1.90353269E+01; + COFD[2097] = 4.69504199E+00; + COFD[2098] = -3.92875140E-01; + COFD[2099] = 1.69649943E-02; + COFD[2100] = -2.11717616E+01; + COFD[2101] = 5.41712776E+00; + COFD[2102] = -4.73394821E-01; + COFD[2103] = 1.99273933E-02; + COFD[2104] = -1.92547019E+01; + COFD[2105] = 4.73376018E+00; + COFD[2106] = -3.97364410E-01; + COFD[2107] = 1.71378839E-02; + COFD[2108] = -1.92644999E+01; + COFD[2109] = 4.73376018E+00; + COFD[2110] = -3.97364410E-01; + COFD[2111] = 1.71378839E-02; + COFD[2112] = -1.92970554E+01; + COFD[2113] = 4.81388210E+00; + COFD[2114] = -4.06825925E-01; + COFD[2115] = 1.75104439E-02; + COFD[2116] = -2.11590637E+01; + COFD[2117] = 5.37255691E+00; + COFD[2118] = -4.70435632E-01; + COFD[2119] = 1.99127979E-02; + COFD[2120] = -2.11533256E+01; + COFD[2121] = 5.37255691E+00; + COFD[2122] = -4.70435632E-01; + COFD[2123] = 1.99127979E-02; + COFD[2124] = -1.92856443E+01; + COFD[2125] = 4.81388210E+00; + COFD[2126] = -4.06825925E-01; + COFD[2127] = 1.75104439E-02; + COFD[2128] = -2.10509435E+01; + COFD[2129] = 5.38473930E+00; + COFD[2130] = -4.71310853E-01; + COFD[2131] = 1.99222346E-02; + COFD[2132] = -2.14962288E+01; + COFD[2133] = 5.40908952E+00; + COFD[2134] = -4.73046472E-01; + COFD[2135] = 1.99402966E-02; + COFD[2136] = -2.14994507E+01; + COFD[2137] = 5.40908952E+00; + COFD[2138] = -4.73046472E-01; + COFD[2139] = 1.99402966E-02; + COFD[2140] = -2.14305283E+01; + COFD[2141] = 5.40908952E+00; + COFD[2142] = -4.73046472E-01; + COFD[2143] = 1.99402966E-02; + COFD[2144] = -2.11646013E+01; + COFD[2145] = 5.37255691E+00; + COFD[2146] = -4.70435632E-01; + COFD[2147] = 1.99127979E-02; + COFD[2148] = -1.70959364E+01; + COFD[2149] = 4.12382515E+00; + COFD[2150] = -3.22989020E-01; + COFD[2151] = 1.41069871E-02; + COFD[2152] = -2.02133454E+01; + COFD[2153] = 4.98950180E+00; + COFD[2154] = -4.27754546E-01; + COFD[2155] = 1.83431909E-02; + COFD[2156] = -2.02078163E+01; + COFD[2157] = 4.98950180E+00; + COFD[2158] = -4.27754546E-01; + COFD[2159] = 1.83431909E-02; + COFD[2160] = -2.16397627E+01; + COFD[2161] = 5.57291892E+00; + COFD[2162] = -4.89390363E-01; + COFD[2163] = 2.04544726E-02; + COFD[2164] = -1.91018316E+01; + COFD[2165] = 4.66678974E+00; + COFD[2166] = -3.89543420E-01; + COFD[2167] = 1.68340781E-02; + COFD[2168] = -2.17831676E+01; + COFD[2169] = 5.43597257E+00; + COFD[2170] = -4.75199111E-01; + COFD[2171] = 1.99802535E-02; + COFD[2172] = -2.02078163E+01; + COFD[2173] = 4.98950180E+00; + COFD[2174] = -4.27754546E-01; + COFD[2175] = 1.83431909E-02; + COFD[2176] = -2.00881178E+01; + COFD[2177] = 5.00872941E+00; + COFD[2178] = -4.30048934E-01; + COFD[2179] = 1.84347554E-02; + COFD[2180] = -2.16165733E+01; + COFD[2181] = 5.41203487E+00; + COFD[2182] = -4.73231741E-01; + COFD[2183] = 1.99403985E-02; + COFD[2184] = -2.16713526E+01; + COFD[2185] = 5.41203487E+00; + COFD[2186] = -4.73231741E-01; + COFD[2187] = 1.99403985E-02; + COFD[2188] = -2.16318148E+01; + COFD[2189] = 5.39854443E+00; + COFD[2190] = -4.72314754E-01; + COFD[2191] = 1.99340714E-02; + COFD[2192] = -2.18137490E+01; + COFD[2193] = 5.43442249E+00; + COFD[2194] = -4.75017237E-01; + COFD[2195] = 1.99731076E-02; + COFD[2196] = -1.56645172E+01; + COFD[2197] = 3.92078173E+00; + COFD[2198] = -2.97117385E-01; + COFD[2199] = 1.30021418E-02; + COFD[2200] = -1.26021993E+01; + COFD[2201] = 1.73197502E+00; + COFD[2202] = 1.14093891E-01; + COFD[2203] = -9.77280337E-03; + COFD[2204] = -5.60984280E+00; + COFD[2205] = -1.15838016E+00; + COFD[2206] = 5.24109065E-01; + COFD[2207] = -2.87426584E-02; + COFD[2208] = -1.60999270E+01; + COFD[2209] = 2.89210756E+00; + COFD[2210] = -5.54709206E-02; + COFD[2211] = -1.72022342E-03; + COFD[2212] = -8.74122748E+00; + COFD[2213] = -4.40666811E-01; + COFD[2214] = 4.19386395E-01; + COFD[2215] = -2.36587090E-02; + COFD[2216] = -6.89260142E+00; + COFD[2217] = -1.29564047E+00; + COFD[2218] = 5.37453078E-01; + COFD[2219] = -2.89906473E-02; + COFD[2220] = -5.37563029E+00; + COFD[2221] = -2.05534906E+00; + COFD[2222] = 6.48131309E-01; + COFD[2223] = -3.43386291E-02; + COFD[2224] = -2.14192810E+01; + COFD[2225] = 5.26680958E+00; + COFD[2226] = -4.20495710E-01; + COFD[2227] = 1.63073013E-02; + COFD[2228] = -2.05903262E+01; + COFD[2229] = 4.78773541E+00; + COFD[2230] = -3.42732710E-01; + COFD[2231] = 1.23197278E-02; + COFD[2232] = -1.10772183E+00; + COFD[2233] = -3.81064412E+00; + COFD[2234] = 8.69320662E-01; + COFD[2235] = -4.31866057E-02; + COFD[2236] = -4.15574052E+00; + COFD[2237] = -2.55025328E+00; + COFD[2238] = 7.04265531E-01; + COFD[2239] = -3.61560850E-02; + COFD[2240] = -9.43322699E+00; + COFD[2241] = -1.74627432E-01; + COFD[2242] = 3.82227347E-01; + COFD[2243] = -2.20179229E-02; + COFD[2244] = -2.10422405E+01; + COFD[2245] = 5.31785155E+00; + COFD[2246] = -4.29100934E-01; + COFD[2247] = 1.67593672E-02; + COFD[2248] = -1.39879390E+01; + COFD[2249] = 1.60195391E+00; + COFD[2250] = 1.31731776E-01; + COFD[2251] = -1.05587706E-02; + COFD[2252] = -1.30136507E+01; + COFD[2253] = 1.16244563E+00; + COFD[2254] = 1.92892616E-01; + COFD[2255] = -1.33214087E-02; + COFD[2256] = -2.12636930E+01; + COFD[2257] = 5.52452393E+00; + COFD[2258] = -4.67506578E-01; + COFD[2259] = 1.88852825E-02; + COFD[2260] = -2.14890083E+01; + COFD[2261] = 5.58515440E+00; + COFD[2262] = -4.80422473E-01; + COFD[2263] = 1.96465210E-02; + COFD[2264] = -1.76165608E+01; + COFD[2265] = 3.39326031E+00; + COFD[2266] = -1.32525234E-01; + COFD[2267] = 2.11440782E-03; + COFD[2268] = -2.02164644E+01; + COFD[2269] = 4.66748296E+00; + COFD[2270] = -3.25074745E-01; + COFD[2271] = 1.14754677E-02; + COFD[2272] = -2.11555065E+01; + COFD[2273] = 5.11144731E+00; + COFD[2274] = -3.94226698E-01; + COFD[2275] = 1.49273394E-02; + COFD[2276] = -2.18658798E+01; + COFD[2277] = 5.58515440E+00; + COFD[2278] = -4.80422473E-01; + COFD[2279] = 1.96465210E-02; + COFD[2280] = -1.74551525E+01; + COFD[2281] = 3.19128617E+00; + COFD[2282] = -9.94106305E-02; + COFD[2283] = 3.78032236E-04; + COFD[2284] = -2.18750190E+01; + COFD[2285] = 5.58515440E+00; + COFD[2286] = -4.80422473E-01; + COFD[2287] = 1.96465210E-02; + COFD[2288] = -1.85276319E+01; + COFD[2289] = 3.72925828E+00; + COFD[2290] = -1.79678057E-01; + COFD[2291] = 4.25457198E-03; + COFD[2292] = -1.79342732E+01; + COFD[2293] = 3.39707823E+00; + COFD[2294] = -1.29947591E-01; + COFD[2295] = 1.84599834E-03; + COFD[2296] = -1.64246612E+01; + COFD[2297] = 2.72358434E+00; + COFD[2298] = -3.07300817E-02; + COFD[2299] = -2.90304521E-03; + COFD[2300] = -2.14177778E+01; + COFD[2301] = 5.25799196E+00; + COFD[2302] = -4.18958993E-01; + COFD[2303] = 1.62251374E-02; + COFD[2304] = -1.99460122E+01; + COFD[2305] = 4.54083387E+00; + COFD[2306] = -3.03584967E-01; + COFD[2307] = 1.03452252E-02; + COFD[2308] = -2.01599754E+01; + COFD[2309] = 4.66007116E+00; + COFD[2310] = -3.22441471E-01; + COFD[2311] = 1.12944130E-02; + COFD[2312] = -1.01200919E+01; + COFD[2313] = -1.07173991E-01; + COFD[2314] = 3.76576681E-01; + COFD[2315] = -2.19804722E-02; + COFD[2316] = -1.01245143E+01; + COFD[2317] = -1.07173991E-01; + COFD[2318] = 3.76576681E-01; + COFD[2319] = -2.19804722E-02; + COFD[2320] = -2.01356595E+01; + COFD[2321] = 4.66007116E+00; + COFD[2322] = -3.22441471E-01; + COFD[2323] = 1.12944130E-02; + COFD[2324] = -9.61743083E+00; + COFD[2325] = -2.71960054E-01; + COFD[2326] = 3.99769857E-01; + COFD[2327] = -2.30453054E-02; + COFD[2328] = -9.62657182E+00; + COFD[2329] = -2.71960054E-01; + COFD[2330] = 3.99769857E-01; + COFD[2331] = -2.30453054E-02; + COFD[2332] = -1.70467863E+01; + COFD[2333] = 3.09748997E+00; + COFD[2334] = -8.55850464E-02; + COFD[2335] = -2.82557611E-04; + COFD[2336] = -1.11126030E+01; + COFD[2337] = 3.90113957E-01; + COFD[2338] = 3.02700955E-01; + COFD[2339] = -1.83972666E-02; + COFD[2340] = -1.71717461E+01; + COFD[2341] = 3.09748997E+00; + COFD[2342] = -8.55850464E-02; + COFD[2343] = -2.82557611E-04; + COFD[2344] = -1.00304541E+01; + COFD[2345] = -1.07173991E-01; + COFD[2346] = 3.76576681E-01; + COFD[2347] = -2.19804722E-02; + COFD[2348] = -1.69188755E+01; + COFD[2349] = 2.92427782E+00; + COFD[2350] = -6.01879172E-02; + COFD[2351] = -1.49481859E-03; + COFD[2352] = -1.69279966E+01; + COFD[2353] = 2.92427782E+00; + COFD[2354] = -6.01879172E-02; + COFD[2355] = -1.49481859E-03; + COFD[2356] = -1.60306208E+01; + COFD[2357] = 2.60435851E+00; + COFD[2358] = -1.31498277E-02; + COFD[2359] = -3.74534241E-03; + COFD[2360] = -1.12881750E+01; + COFD[2361] = 3.75431040E-01; + COFD[2362] = 3.08196591E-01; + COFD[2363] = -1.88219936E-02; + COFD[2364] = -1.12829107E+01; + COFD[2365] = 3.75431040E-01; + COFD[2366] = 3.08196591E-01; + COFD[2367] = -1.88219936E-02; + COFD[2368] = -1.60199528E+01; + COFD[2369] = 2.60435851E+00; + COFD[2370] = -1.31498277E-02; + COFD[2371] = -3.74534241E-03; + COFD[2372] = -1.11126030E+01; + COFD[2373] = 3.90113957E-01; + COFD[2374] = 3.02700955E-01; + COFD[2375] = -1.83972666E-02; + COFD[2376] = -1.06578543E+01; + COFD[2377] = 1.18270609E-02; + COFD[2378] = 3.59778512E-01; + COFD[2379] = -2.12068274E-02; + COFD[2380] = -1.06607679E+01; + COFD[2381] = 1.18270609E-02; + COFD[2382] = 3.59778512E-01; + COFD[2383] = -2.12068274E-02; + COFD[2384] = -1.05980638E+01; + COFD[2385] = 1.18270609E-02; + COFD[2386] = 3.59778512E-01; + COFD[2387] = -2.12068274E-02; + COFD[2388] = -1.12932507E+01; + COFD[2389] = 3.75431040E-01; + COFD[2390] = 3.08196591E-01; + COFD[2391] = -1.88219936E-02; + COFD[2392] = -1.98732361E+01; + COFD[2393] = 4.57349306E+00; + COFD[2394] = -3.08679248E-01; + COFD[2395] = 1.05992612E-02; + COFD[2396] = -1.53215212E+01; + COFD[2397] = 2.08343888E+00; + COFD[2398] = 6.32826334E-02; + COFD[2399] = -7.38274154E-03; + COFD[2400] = -1.53164536E+01; + COFD[2401] = 2.08343888E+00; + COFD[2402] = 6.32826334E-02; + COFD[2403] = -7.38274154E-03; + COFD[2404] = -7.96648080E+00; + COFD[2405] = -9.94713067E-01; + COFD[2406] = 5.01287758E-01; + COFD[2407] = -2.77038085E-02; + COFD[2408] = -1.75199795E+01; + COFD[2409] = 3.19128617E+00; + COFD[2410] = -9.94106305E-02; + COFD[2411] = 3.78032236E-04; + COFD[2412] = -1.04474442E+01; + COFD[2413] = -1.44553837E-01; + COFD[2414] = 3.79472076E-01; + COFD[2415] = -2.20048208E-02; + COFD[2416] = -1.53164536E+01; + COFD[2417] = 2.08343888E+00; + COFD[2418] = 6.32826334E-02; + COFD[2419] = -7.38274154E-03; + COFD[2420] = -1.49982235E+01; + COFD[2421] = 2.02060169E+00; + COFD[2422] = 7.24064001E-02; + COFD[2423] = -7.81356724E-03; + COFD[2424] = -1.11868787E+01; + COFD[2425] = 2.22369572E-01; + COFD[2426] = 3.26438190E-01; + COFD[2427] = -1.94831111E-02; + COFD[2428] = -1.12357726E+01; + COFD[2429] = 2.22369572E-01; + COFD[2430] = 3.26438190E-01; + COFD[2431] = -1.94831111E-02; + COFD[2432] = -1.10949720E+01; + COFD[2433] = 1.25611000E-01; + COFD[2434] = 3.43652080E-01; + COFD[2435] = -2.04613565E-02; + COFD[2436] = -1.07900587E+01; + COFD[2437] = -2.87279355E-03; + COFD[2438] = 3.58525099E-01; + COFD[2439] = -2.09834817E-02; + COFD[2440] = -1.46387759E+01; + COFD[2441] = 3.54283138E+00; + COFD[2442] = -2.48786718E-01; + COFD[2443] = 1.09354913E-02; + COFD[2444] = -1.50856414E+01; + COFD[2445] = 2.88045598E+00; + COFD[2446] = -5.37622016E-02; + COFD[2447] = -1.80189241E-03; + COFD[2448] = -8.76774116E+00; + COFD[2449] = 2.31819200E-01; + COFD[2450] = 3.28601257E-01; + COFD[2451] = -1.97666085E-02; + COFD[2452] = -1.82600042E+01; + COFD[2453] = 3.92457599E+00; + COFD[2454] = -2.09608266E-01; + COFD[2455] = 5.72638756E-03; + COFD[2456] = -1.09883180E+01; + COFD[2457] = 5.02097846E-01; + COFD[2458] = 2.91604499E-01; + COFD[2459] = -1.79285293E-02; + COFD[2460] = -9.90533232E+00; + COFD[2461] = -1.42274480E-02; + COFD[2462] = 3.61615341E-01; + COFD[2463] = -2.10420692E-02; + COFD[2464] = -9.10250228E+00; + COFD[2465] = -4.31622721E-01; + COFD[2466] = 4.22318248E-01; + COFD[2467] = -2.40856026E-02; + COFD[2468] = -2.17641885E+01; + COFD[2469] = 5.53514051E+00; + COFD[2470] = -4.69541443E-01; + COFD[2471] = 1.89997883E-02; + COFD[2472] = -2.15101877E+01; + COFD[2473] = 5.30562052E+00; + COFD[2474] = -4.27053527E-01; + COFD[2475] = 1.66523051E-02; + COFD[2476] = -4.15574052E+00; + COFD[2477] = -2.55025328E+00; + COFD[2478] = 7.04265531E-01; + COFD[2479] = -3.61560850E-02; + COFD[2480] = -6.99867002E+00; + COFD[2481] = -1.36411405E+00; + COFD[2482] = 5.46128359E-01; + COFD[2483] = -2.92498733E-02; + COFD[2484] = -1.20240009E+01; + COFD[2485] = 9.58540233E-01; + COFD[2486] = 2.23752187E-01; + COFD[2487] = -1.47483466E-02; + COFD[2488] = -2.12421546E+01; + COFD[2489] = 5.45653603E+00; + COFD[2490] = -4.53712941E-01; + COFD[2491] = 1.80892739E-02; + COFD[2492] = -1.70652716E+01; + COFD[2493] = 3.02956030E+00; + COFD[2494] = -7.71677275E-02; + COFD[2495] = -6.25950743E-04; + COFD[2496] = -1.53810195E+01; + COFD[2497] = 2.24678678E+00; + COFD[2498] = 3.61506783E-02; + COFD[2499] = -5.93816523E-03; + COFD[2500] = -2.11138594E+01; + COFD[2501] = 5.60191299E+00; + COFD[2502] = -4.91456685E-01; + COFD[2503] = 2.04778280E-02; + COFD[2504] = -2.10437204E+01; + COFD[2505] = 5.53228364E+00; + COFD[2506] = -4.85666929E-01; + COFD[2507] = 2.03542709E-02; + COFD[2508] = -1.87168667E+01; + COFD[2509] = 3.86992157E+00; + COFD[2510] = -1.98317600E-01; + COFD[2511] = 5.13294950E-03; + COFD[2512] = -2.12382096E+01; + COFD[2513] = 5.25121052E+00; + COFD[2514] = -4.20604314E-01; + COFD[2515] = 1.63975725E-02; + COFD[2516] = -2.17230965E+01; + COFD[2517] = 5.50441495E+00; + COFD[2518] = -4.63402571E-01; + COFD[2519] = 1.86474591E-02; + COFD[2520] = -2.14191585E+01; + COFD[2521] = 5.53228364E+00; + COFD[2522] = -4.85666929E-01; + COFD[2523] = 2.03542709E-02; + COFD[2524] = -1.97989627E+01; + COFD[2525] = 4.32887037E+00; + COFD[2526] = -2.70838355E-01; + COFD[2527] = 8.72142144E-03; + COFD[2528] = -2.14281698E+01; + COFD[2529] = 5.53228364E+00; + COFD[2530] = -4.85666929E-01; + COFD[2531] = 2.03542709E-02; + COFD[2532] = -2.04649100E+01; + COFD[2533] = 4.69995544E+00; + COFD[2534] = -3.28739373E-01; + COFD[2535] = 1.16114409E-02; + COFD[2536] = -1.97859750E+01; + COFD[2537] = 4.29845655E+00; + COFD[2538] = -2.66189098E-01; + COFD[2539] = 8.49267760E-03; + COFD[2540] = -1.87575921E+01; + COFD[2541] = 3.82853093E+00; + COFD[2542] = -1.94889309E-01; + COFD[2543] = 5.00252391E-03; + COFD[2544] = -2.17663510E+01; + COFD[2545] = 5.52608575E+00; + COFD[2546] = -4.67808476E-01; + COFD[2547] = 1.89023381E-02; + COFD[2548] = -2.10511352E+01; + COFD[2549] = 5.13029325E+00; + COFD[2550] = -3.97319631E-01; + COFD[2551] = 1.50870864E-02; + COFD[2552] = -2.13184861E+01; + COFD[2553] = 5.30411314E+00; + COFD[2554] = -4.26804331E-01; + COFD[2555] = 1.66393590E-02; + COFD[2556] = -1.38254692E+01; + COFD[2557] = 1.55563608E+00; + COFD[2558] = 1.39449244E-01; + COFD[2559] = -1.09599405E-02; + COFD[2560] = -1.38298143E+01; + COFD[2561] = 1.55563608E+00; + COFD[2562] = 1.39449244E-01; + COFD[2563] = -1.09599405E-02; + COFD[2564] = -2.12943904E+01; + COFD[2565] = 5.30411314E+00; + COFD[2566] = -4.26804331E-01; + COFD[2567] = 1.66393590E-02; + COFD[2568] = -1.33446256E+01; + COFD[2569] = 1.39608487E+00; + COFD[2570] = 1.62377977E-01; + COFD[2571] = -1.20335230E-02; + COFD[2572] = -1.33536387E+01; + COFD[2573] = 1.39608487E+00; + COFD[2574] = 1.62377977E-01; + COFD[2575] = -1.20335230E-02; + COFD[2576] = -1.94449945E+01; + COFD[2577] = 4.25616055E+00; + COFD[2578] = -2.59721621E-01; + COFD[2579] = 8.17455029E-03; + COFD[2580] = -1.37463448E+01; + COFD[2581] = 1.56625302E+00; + COFD[2582] = 1.35712273E-01; + COFD[2583] = -1.06489262E-02; + COFD[2584] = -1.95680251E+01; + COFD[2585] = 4.25616055E+00; + COFD[2586] = -2.59721621E-01; + COFD[2587] = 8.17455029E-03; + COFD[2588] = -1.37372625E+01; + COFD[2589] = 1.55563608E+00; + COFD[2590] = 1.39449244E-01; + COFD[2591] = -1.09599405E-02; + COFD[2592] = -1.94360410E+01; + COFD[2593] = 4.13091476E+00; + COFD[2594] = -2.40757165E-01; + COFD[2595] = 7.24660497E-03; + COFD[2596] = -1.94450343E+01; + COFD[2597] = 4.13091476E+00; + COFD[2598] = -2.40757165E-01; + COFD[2599] = 7.24660497E-03; + COFD[2600] = -1.87610777E+01; + COFD[2601] = 3.89995393E+00; + COFD[2602] = -2.05850631E-01; + COFD[2603] = 5.54197850E-03; + COFD[2604] = -1.49123220E+01; + COFD[2605] = 2.01086519E+00; + COFD[2606] = 7.38160986E-02; + COFD[2607] = -7.87997920E-03; + COFD[2608] = -1.49071454E+01; + COFD[2609] = 2.01086519E+00; + COFD[2610] = 7.38160986E-02; + COFD[2611] = -7.87997920E-03; + COFD[2612] = -1.87505507E+01; + COFD[2613] = 3.89995393E+00; + COFD[2614] = -2.05850631E-01; + COFD[2615] = 5.54197850E-03; + COFD[2616] = -1.37463448E+01; + COFD[2617] = 1.56625302E+00; + COFD[2618] = 1.35712273E-01; + COFD[2619] = -1.06489262E-02; + COFD[2620] = -1.43324707E+01; + COFD[2621] = 1.66309753E+00; + COFD[2622] = 1.24017990E-01; + COFD[2623] = -1.02386503E-02; + COFD[2624] = -1.43353280E+01; + COFD[2625] = 1.66309753E+00; + COFD[2626] = 1.24017990E-01; + COFD[2627] = -1.02386503E-02; + COFD[2628] = -1.42737653E+01; + COFD[2629] = 1.66309753E+00; + COFD[2630] = 1.24017990E-01; + COFD[2631] = -1.02386503E-02; + COFD[2632] = -1.49173120E+01; + COFD[2633] = 2.01086519E+00; + COFD[2634] = 7.38160986E-02; + COFD[2635] = -7.87997920E-03; + COFD[2636] = -2.10993077E+01; + COFD[2637] = 5.24906115E+00; + COFD[2638] = -4.17391469E-01; + COFD[2639] = 1.61410906E-02; + COFD[2640] = -1.83062632E+01; + COFD[2641] = 3.47833871E+00; + COFD[2642] = -1.42030027E-01; + COFD[2643] = 2.42753989E-03; + COFD[2644] = -1.83012811E+01; + COFD[2645] = 3.47833871E+00; + COFD[2646] = -1.42030027E-01; + COFD[2647] = 2.42753989E-03; + COFD[2648] = -1.19040575E+01; + COFD[2649] = 7.50710620E-01; + COFD[2650] = 2.54690043E-01; + COFD[2651] = -1.63366219E-02; + COFD[2652] = -1.98626189E+01; + COFD[2653] = 4.32887037E+00; + COFD[2654] = -2.70838355E-01; + COFD[2655] = 8.72142144E-03; + COFD[2656] = -1.37076043E+01; + COFD[2657] = 1.32237124E+00; + COFD[2658] = 1.70131437E-01; + COFD[2659] = -1.22712411E-02; + COFD[2660] = -1.83012811E+01; + COFD[2661] = 3.47833871E+00; + COFD[2662] = -1.42030027E-01; + COFD[2663] = 2.42753989E-03; + COFD[2664] = -1.80108370E+01; + COFD[2665] = 3.42693923E+00; + COFD[2666] = -1.34387884E-01; + COFD[2667] = 2.05976381E-03; + COFD[2668] = -1.38158207E+01; + COFD[2669] = 1.39019296E+00; + COFD[2670] = 1.61345723E-01; + COFD[2671] = -1.18488149E-02; + COFD[2672] = -1.38636583E+01; + COFD[2673] = 1.39019296E+00; + COFD[2674] = 1.61345723E-01; + COFD[2675] = -1.18488149E-02; + COFD[2676] = -1.47623375E+01; + COFD[2677] = 1.77556770E+00; + COFD[2678] = 1.07800518E-01; + COFD[2679] = -9.47663240E-03; + COFD[2680] = -1.36330826E+01; + COFD[2681] = 1.26970952E+00; + COFD[2682] = 1.77713391E-01; + COFD[2683] = -1.25986521E-02; + COFD[2684] = -1.26634713E+01; + COFD[2685] = 2.85241746E+00; + COFD[2686] = -1.60219909E-01; + COFD[2687] = 7.14260193E-03; + COFD[2688] = -1.93895741E+01; + COFD[2689] = 5.03698577E+00; + COFD[2690] = -3.82155010E-01; + COFD[2691] = 1.43086049E-02; + COFD[2692] = -1.56812649E+01; + COFD[2693] = 3.42229734E+00; + COFD[2694] = -1.33697728E-01; + COFD[2695] = 2.02656665E-03; + COFD[2696] = -2.09067453E+01; + COFD[2697] = 5.43143848E+00; + COFD[2698] = -4.49179654E-01; + COFD[2699] = 1.78417641E-02; + COFD[2700] = -1.54979448E+01; + COFD[2701] = 2.65829026E+00; + COFD[2702] = -1.81002510E-02; + COFD[2703] = -3.52811261E-03; + COFD[2704] = -1.46962650E+01; + COFD[2705] = 2.24764514E+00; + COFD[2706] = 3.93472679E-02; + COFD[2707] = -6.16844864E-03; + COFD[2708] = -1.60659357E+01; + COFD[2709] = 2.81959295E+00; + COFD[2710] = -4.48397520E-02; + COFD[2711] = -2.22787145E-03; + COFD[2712] = -2.04411865E+01; + COFD[2713] = 5.33649746E+00; + COFD[2714] = -4.67424544E-01; + COFD[2715] = 1.98497435E-02; + COFD[2716] = -2.10888736E+01; + COFD[2717] = 5.51909069E+00; + COFD[2718] = -4.84381595E-01; + COFD[2719] = 2.03154856E-02; + COFD[2720] = -9.43322699E+00; + COFD[2721] = -1.74627432E-01; + COFD[2722] = 3.82227347E-01; + COFD[2723] = -2.20179229E-02; + COFD[2724] = -1.20240009E+01; + COFD[2725] = 9.58540233E-01; + COFD[2726] = 2.23752187E-01; + COFD[2727] = -1.47483466E-02; + COFD[2728] = -1.67853017E+01; + COFD[2729] = 3.25474819E+00; + COFD[2730] = -1.10627237E-01; + COFD[2731] = 1.02616738E-03; + COFD[2732] = -2.01575499E+01; + COFD[2733] = 5.37354604E+00; + COFD[2734] = -4.70508026E-01; + COFD[2735] = 1.99136682E-02; + COFD[2736] = -2.07267683E+01; + COFD[2737] = 4.97137250E+00; + COFD[2738] = -3.74118926E-01; + COFD[2739] = 1.39804559E-02; + COFD[2740] = -1.94484915E+01; + COFD[2741] = 4.32864247E+00; + COFD[2742] = -2.75770476E-01; + COFD[2743] = 9.15076939E-03; + COFD[2744] = -1.89147506E+01; + COFD[2745] = 4.98075560E+00; + COFD[2746] = -4.26721620E-01; + COFD[2747] = 1.83024823E-02; + COFD[2748] = -1.86836962E+01; + COFD[2749] = 4.82909392E+00; + COFD[2750] = -4.08610711E-01; + COFD[2751] = 1.75802236E-02; + COFD[2752] = -2.09713622E+01; + COFD[2753] = 5.18381370E+00; + COFD[2754] = -4.05378034E-01; + COFD[2755] = 1.55112814E-02; + COFD[2756] = -2.08200949E+01; + COFD[2757] = 5.44402926E+00; + COFD[2758] = -4.73751814E-01; + COFD[2759] = 1.98178452E-02; + COFD[2760] = -2.05678346E+01; + COFD[2761] = 5.37634919E+00; + COFD[2762] = -4.70693222E-01; + COFD[2763] = 1.99144603E-02; + COFD[2764] = -1.90052908E+01; + COFD[2765] = 4.82909392E+00; + COFD[2766] = -4.08610711E-01; + COFD[2767] = 1.75802236E-02; + COFD[2768] = -2.16217065E+01; + COFD[2769] = 5.50657794E+00; + COFD[2770] = -4.63927523E-01; + COFD[2771] = 1.86800112E-02; + COFD[2772] = -1.90115363E+01; + COFD[2773] = 4.82909392E+00; + COFD[2774] = -4.08610711E-01; + COFD[2775] = 1.75802236E-02; + COFD[2776] = -2.16335876E+01; + COFD[2777] = 5.58518186E+00; + COFD[2778] = -4.80813479E-01; + COFD[2779] = 1.96787936E-02; + COFD[2780] = -2.17049238E+01; + COFD[2781] = 5.51601871E+00; + COFD[2782] = -4.65843688E-01; + COFD[2783] = 1.87908436E-02; + COFD[2784] = -2.14889842E+01; + COFD[2785] = 5.39903679E+00; + COFD[2786] = -4.43200294E-01; + COFD[2787] = 1.75120996E-02; + COFD[2788] = -2.04839689E+01; + COFD[2789] = 5.34597287E+00; + COFD[2790] = -4.68432650E-01; + COFD[2791] = 1.98846558E-02; + COFD[2792] = -2.12897234E+01; + COFD[2793] = 5.60074033E+00; + COFD[2794] = -4.91555947E-01; + COFD[2795] = 2.04920844E-02; + COFD[2796] = -2.10489998E+01; + COFD[2797] = 5.53859192E+00; + COFD[2798] = -4.86285742E-01; + COFD[2799] = 2.03731899E-02; + COFD[2800] = -1.92626578E+01; + COFD[2801] = 4.22627146E+00; + COFD[2802] = -2.55181433E-01; + COFD[2803] = 7.95198535E-03; + COFD[2804] = -1.92654545E+01; + COFD[2805] = 4.22627146E+00; + COFD[2806] = -2.55181433E-01; + COFD[2807] = 7.95198535E-03; + COFD[2808] = -2.10302713E+01; + COFD[2809] = 5.53859192E+00; + COFD[2810] = -4.86285742E-01; + COFD[2811] = 2.03731899E-02; + COFD[2812] = -1.89428039E+01; + COFD[2813] = 4.11490576E+00; + COFD[2814] = -2.38333952E-01; + COFD[2815] = 7.12818549E-03; + COFD[2816] = -1.89490508E+01; + COFD[2817] = 4.11490576E+00; + COFD[2818] = -2.38333952E-01; + COFD[2819] = 7.12818549E-03; + COFD[2820] = -2.14554085E+01; + COFD[2821] = 5.49954241E+00; + COFD[2822] = -4.61923217E-01; + COFD[2823] = 1.85498638E-02; + COFD[2824] = -1.82953379E+01; + COFD[2825] = 3.82052323E+00; + COFD[2826] = -1.97327746E-01; + COFD[2827] = 5.27317946E-03; + COFD[2828] = -2.15381011E+01; + COFD[2829] = 5.49954241E+00; + COFD[2830] = -4.61923217E-01; + COFD[2831] = 1.85498638E-02; + COFD[2832] = -1.92040436E+01; + COFD[2833] = 4.22627146E+00; + COFD[2834] = -2.55181433E-01; + COFD[2835] = 7.95198535E-03; + COFD[2836] = -2.16826703E+01; + COFD[2837] = 5.47242411E+00; + COFD[2838] = -4.56609920E-01; + COFD[2839] = 1.82482558E-02; + COFD[2840] = -2.16889020E+01; + COFD[2841] = 5.47242411E+00; + COFD[2842] = -4.56609920E-01; + COFD[2843] = 1.82482558E-02; + COFD[2844] = -2.13953011E+01; + COFD[2845] = 5.40451909E+00; + COFD[2846] = -4.44236175E-01; + COFD[2847] = 1.75697920E-02; + COFD[2848] = -1.99174550E+01; + COFD[2849] = 4.50672715E+00; + COFD[2850] = -2.98278922E-01; + COFD[2851] = 1.00808824E-02; + COFD[2852] = -1.99140676E+01; + COFD[2853] = 4.50672715E+00; + COFD[2854] = -2.98278922E-01; + COFD[2855] = 1.00808824E-02; + COFD[2856] = -2.13878773E+01; + COFD[2857] = 5.40451909E+00; + COFD[2858] = -4.44236175E-01; + COFD[2859] = 1.75697920E-02; + COFD[2860] = -1.82953379E+01; + COFD[2861] = 3.82052323E+00; + COFD[2862] = -1.97327746E-01; + COFD[2863] = 5.27317946E-03; + COFD[2864] = -1.96618374E+01; + COFD[2865] = 4.29608735E+00; + COFD[2866] = -2.65826719E-01; + COFD[2867] = 8.47484834E-03; + COFD[2868] = -1.96636115E+01; + COFD[2869] = 4.29608735E+00; + COFD[2870] = -2.65826719E-01; + COFD[2871] = 8.47484834E-03; + COFD[2872] = -1.96245463E+01; + COFD[2873] = 4.29608735E+00; + COFD[2874] = -2.65826719E-01; + COFD[2875] = 8.47484834E-03; + COFD[2876] = -1.99207089E+01; + COFD[2877] = 4.50672715E+00; + COFD[2878] = -2.98278922E-01; + COFD[2879] = 1.00808824E-02; + COFD[2880] = -2.09300754E+01; + COFD[2881] = 5.56884637E+00; + COFD[2882] = -4.89068748E-01; + COFD[2883] = 2.04486922E-02; + COFD[2884] = -2.15177811E+01; + COFD[2885] = 5.23785870E+00; + COFD[2886] = -4.15413219E-01; + COFD[2887] = 1.60347277E-02; + COFD[2888] = -2.15145328E+01; + COFD[2889] = 5.23785870E+00; + COFD[2890] = -4.15413219E-01; + COFD[2891] = 1.60347277E-02; + COFD[2892] = -1.81274236E+01; + COFD[2893] = 3.71386126E+00; + COFD[2894] = -1.77333629E-01; + COFD[2895] = 4.13979992E-03; + COFD[2896] = -2.16622168E+01; + COFD[2897] = 5.50657794E+00; + COFD[2898] = -4.63927523E-01; + COFD[2899] = 1.86800112E-02; + COFD[2900] = -1.88981317E+01; + COFD[2901] = 3.87921229E+00; + COFD[2902] = -2.06176395E-01; + COFD[2903] = 5.68870001E-03; + COFD[2904] = -2.15145328E+01; + COFD[2905] = 5.23785870E+00; + COFD[2906] = -4.15413219E-01; + COFD[2907] = 1.60347277E-02; + COFD[2908] = -2.13037287E+01; + COFD[2909] = 5.22087952E+00; + COFD[2910] = -4.12455990E-01; + COFD[2911] = 1.58768396E-02; + COFD[2912] = -1.84141453E+01; + COFD[2913] = 3.68357510E+00; + COFD[2914] = -1.76208315E-01; + COFD[2915] = 4.23338288E-03; + COFD[2916] = -1.84425599E+01; + COFD[2917] = 3.68357510E+00; + COFD[2918] = -1.76208315E-01; + COFD[2919] = 4.23338288E-03; + COFD[2920] = -1.99686938E+01; + COFD[2921] = 4.36204047E+00; + COFD[2922] = -2.75927515E-01; + COFD[2923] = 8.97255021E-03; + COFD[2924] = -1.84972143E+01; + COFD[2925] = 3.68178448E+00; + COFD[2926] = -1.76757584E-01; + COFD[2927] = 4.27810445E-03; + COFD[2928] = -1.01622616E+01; + COFD[2929] = 1.97089868E+00; + COFD[2930] = -4.49448355E-02; + COFD[2931] = 2.12280157E-03; + COFD[2932] = -1.62588765E+01; + COFD[2933] = 4.40802861E+00; + COFD[2934] = -3.57921522E-01; + COFD[2935] = 1.55426730E-02; + COFD[2936] = -1.78411081E+01; + COFD[2937] = 5.12602836E+00; + COFD[2938] = -4.43773228E-01; + COFD[2939] = 1.89705943E-02; + COFD[2940] = -1.62882473E+01; + COFD[2941] = 4.10831587E+00; + COFD[2942] = -3.21108206E-01; + COFD[2943] = 1.40307252E-02; + COFD[2944] = -2.08547357E+01; + COFD[2945] = 5.60197900E+00; + COFD[2946] = -4.91450041E-01; + COFD[2947] = 2.04769375E-02; + COFD[2948] = -2.10740400E+01; + COFD[2949] = 5.60950566E+00; + COFD[2950] = -4.89767284E-01; + COFD[2951] = 2.02992743E-02; + COFD[2952] = -2.02504095E+01; + COFD[2953] = 5.35928062E+00; + COFD[2954] = -4.69546752E-01; + COFD[2955] = 1.99081785E-02; + COFD[2956] = -1.40493442E+01; + COFD[2957] = 3.07863615E+00; + COFD[2958] = -1.89297616E-01; + COFD[2959] = 8.38923699E-03; + COFD[2960] = -1.47177540E+01; + COFD[2961] = 3.32226382E+00; + COFD[2962] = -2.20317355E-01; + COFD[2963] = 9.70758636E-03; + COFD[2964] = -2.10422405E+01; + COFD[2965] = 5.31785155E+00; + COFD[2966] = -4.29100934E-01; + COFD[2967] = 1.67593672E-02; + COFD[2968] = -2.12421546E+01; + COFD[2969] = 5.45653603E+00; + COFD[2970] = -4.53712941E-01; + COFD[2971] = 1.80892739E-02; + COFD[2972] = -2.01575499E+01; + COFD[2973] = 5.37354604E+00; + COFD[2974] = -4.70508026E-01; + COFD[2975] = 1.99136682E-02; + COFD[2976] = -1.31360187E+01; + COFD[2977] = 2.90778936E+00; + COFD[2978] = -1.67388544E-01; + COFD[2979] = 7.45220609E-03; + COFD[2980] = -1.81558538E+01; + COFD[2981] = 4.53551507E+00; + COFD[2982] = -3.73361809E-01; + COFD[2983] = 1.61668894E-02; + COFD[2984] = -1.90952299E+01; + COFD[2985] = 4.84671611E+00; + COFD[2986] = -4.10573803E-01; + COFD[2987] = 1.76521362E-02; + COFD[2988] = -1.31195110E+01; + COFD[2989] = 2.90778936E+00; + COFD[2990] = -1.67388544E-01; + COFD[2991] = 7.45220609E-03; + COFD[2992] = -1.30711270E+01; + COFD[2993] = 2.80913567E+00; + COFD[2994] = -1.54536855E-01; + COFD[2995] = 6.89359313E-03; + COFD[2996] = -1.72302363E+01; + COFD[2997] = 4.26072514E+00; + COFD[2998] = -3.39859252E-01; + COFD[2999] = 1.48025872E-02; + COFD[3000] = -1.49811718E+01; + COFD[3001] = 3.45508557E+00; + COFD[3002] = -2.37640384E-01; + COFD[3003] = 1.04621868E-02; + COFD[3004] = -1.44794863E+01; + COFD[3005] = 3.24450689E+00; + COFD[3006] = -2.10570734E-01; + COFD[3007] = 9.30026771E-03; + COFD[3008] = -1.33940207E+01; + COFD[3009] = 2.80913567E+00; + COFD[3010] = -1.54536855E-01; + COFD[3011] = 6.89359313E-03; + COFD[3012] = -1.68995314E+01; + COFD[3013] = 4.09077642E+00; + COFD[3014] = -3.18894990E-01; + COFD[3015] = 1.39371445E-02; + COFD[3016] = -1.34000266E+01; + COFD[3017] = 2.80913567E+00; + COFD[3018] = -1.54536855E-01; + COFD[3019] = 6.89359313E-03; + COFD[3020] = -1.63128378E+01; + COFD[3021] = 3.88250968E+00; + COFD[3022] = -2.92155848E-01; + COFD[3023] = 1.27867850E-02; + COFD[3024] = -1.65163449E+01; + COFD[3025] = 3.92040487E+00; + COFD[3026] = -2.97068442E-01; + COFD[3027] = 1.30000135E-02; + COFD[3028] = -1.70221427E+01; + COFD[3029] = 4.14240922E+00; + COFD[3030] = -3.25239774E-01; + COFD[3031] = 1.41980687E-02; + COFD[3032] = -1.40688708E+01; + COFD[3033] = 3.08120012E+00; + COFD[3034] = -1.89629903E-01; + COFD[3035] = 8.40361952E-03; + COFD[3036] = -1.49976264E+01; + COFD[3037] = 3.46140064E+00; + COFD[3038] = -2.38440092E-01; + COFD[3039] = 1.04960087E-02; + COFD[3040] = -1.50462004E+01; + COFD[3041] = 3.47945612E+00; + COFD[3042] = -2.40703722E-01; + COFD[3043] = 1.05907441E-02; + COFD[3044] = -1.93627737E+01; + COFD[3045] = 4.98286777E+00; + COFD[3046] = -4.26970814E-01; + COFD[3047] = 1.83122917E-02; + COFD[3048] = -1.93654467E+01; + COFD[3049] = 4.98286777E+00; + COFD[3050] = -4.26970814E-01; + COFD[3051] = 1.83122917E-02; + COFD[3052] = -1.50279989E+01; + COFD[3053] = 3.47945612E+00; + COFD[3054] = -2.40703722E-01; + COFD[3055] = 1.05907441E-02; + COFD[3056] = -1.93999876E+01; + COFD[3057] = 5.02567894E+00; + COFD[3058] = -4.32045169E-01; + COFD[3059] = 1.85132214E-02; + COFD[3060] = -1.94059948E+01; + COFD[3061] = 5.02567894E+00; + COFD[3062] = -4.32045169E-01; + COFD[3063] = 1.85132214E-02; + COFD[3064] = -1.68038304E+01; + COFD[3065] = 4.11954900E+00; + COFD[3066] = -3.22470391E-01; + COFD[3067] = 1.40859564E-02; + COFD[3068] = -1.97755836E+01; + COFD[3069] = 5.13121224E+00; + COFD[3070] = -4.44310133E-01; + COFD[3071] = 1.89883550E-02; + COFD[3072] = -1.68831470E+01; + COFD[3073] = 4.11954900E+00; + COFD[3074] = -3.22470391E-01; + COFD[3075] = 1.40859564E-02; + COFD[3076] = -1.93066072E+01; + COFD[3077] = 4.98286777E+00; + COFD[3078] = -4.26970814E-01; + COFD[3079] = 1.83122917E-02; + COFD[3080] = -1.71774170E+01; + COFD[3081] = 4.15807461E+00; + COFD[3082] = -3.27178539E-01; + COFD[3083] = 1.42784349E-02; + COFD[3084] = -1.71834095E+01; + COFD[3085] = 4.15807461E+00; + COFD[3086] = -3.27178539E-01; + COFD[3087] = 1.42784349E-02; + COFD[3088] = -1.72047442E+01; + COFD[3089] = 4.24084025E+00; + COFD[3090] = -3.37428619E-01; + COFD[3091] = 1.47032793E-02; + COFD[3092] = -1.90621160E+01; + COFD[3093] = 4.84384483E+00; + COFD[3094] = -4.10265575E-01; + COFD[3095] = 1.76414287E-02; + COFD[3096] = -1.90588742E+01; + COFD[3097] = 4.84384483E+00; + COFD[3098] = -4.10265575E-01; + COFD[3099] = 1.76414287E-02; + COFD[3100] = -1.71975944E+01; + COFD[3101] = 4.24084025E+00; + COFD[3102] = -3.37428619E-01; + COFD[3103] = 1.47032793E-02; + COFD[3104] = -1.97755836E+01; + COFD[3105] = 5.13121224E+00; + COFD[3106] = -4.44310133E-01; + COFD[3107] = 1.89883550E-02; + COFD[3108] = -1.95394862E+01; + COFD[3109] = 4.95249173E+00; + COFD[3110] = -4.23376552E-01; + COFD[3111] = 1.81703714E-02; + COFD[3112] = -1.95411769E+01; + COFD[3113] = 4.95249173E+00; + COFD[3114] = -4.23376552E-01; + COFD[3115] = 1.81703714E-02; + COFD[3116] = -1.95038826E+01; + COFD[3117] = 4.95249173E+00; + COFD[3118] = -4.23376552E-01; + COFD[3119] = 1.81703714E-02; + COFD[3120] = -1.90652291E+01; + COFD[3121] = 4.84384483E+00; + COFD[3122] = -4.10265575E-01; + COFD[3123] = 1.76414287E-02; + COFD[3124] = -1.49121022E+01; + COFD[3125] = 3.52327209E+00; + COFD[3126] = -2.46286208E-01; + COFD[3127] = 1.08285963E-02; + COFD[3128] = -1.80494930E+01; + COFD[3129] = 4.40247898E+00; + COFD[3130] = -3.57238362E-01; + COFD[3131] = 1.55145651E-02; + COFD[3132] = -1.80463853E+01; + COFD[3133] = 4.40247898E+00; + COFD[3134] = -3.57238362E-01; + COFD[3135] = 1.55145651E-02; + COFD[3136] = -1.98099803E+01; + COFD[3137] = 5.15754807E+00; + COFD[3138] = -4.46654084E-01; + COFD[3139] = 1.90458977E-02; + COFD[3140] = -1.69382141E+01; + COFD[3141] = 4.09077642E+00; + COFD[3142] = -3.18894990E-01; + COFD[3143] = 1.39371445E-02; + COFD[3144] = -2.01798362E+01; + COFD[3145] = 5.10831197E+00; + COFD[3146] = -4.41728571E-01; + COFD[3147] = 1.88920503E-02; + COFD[3148] = -1.80463853E+01; + COFD[3149] = 4.40247898E+00; + COFD[3150] = -3.57238362E-01; + COFD[3151] = 1.55145651E-02; + COFD[3152] = -1.79074101E+01; + COFD[3153] = 4.42139452E+00; + COFD[3154] = -3.59567329E-01; + COFD[3155] = 1.56103969E-02; + COFD[3156] = -2.04654165E+01; + COFD[3157] = 5.22230383E+00; + COFD[3158] = -4.53943432E-01; + COFD[3159] = 1.93173801E-02; + COFD[3160] = -2.04924070E+01; + COFD[3161] = 5.22230383E+00; + COFD[3162] = -4.53943432E-01; + COFD[3163] = 1.93173801E-02; + COFD[3164] = -1.96320923E+01; + COFD[3165] = 4.92289016E+00; + COFD[3166] = -4.19874770E-01; + COFD[3167] = 1.80321474E-02; + COFD[3168] = -2.04785571E+01; + COFD[3169] = 5.19217244E+00; + COFD[3170] = -4.50423011E-01; + COFD[3171] = 1.91800558E-02; + COFD[3172] = -1.21239571E+01; + COFD[3173] = 2.51082748E+00; + COFD[3174] = -1.15338072E-01; + COFD[3175] = 5.17441861E-03; + COFD[3176] = -2.05508193E+01; + COFD[3177] = 5.57463546E+00; + COFD[3178] = -4.77050918E-01; + COFD[3179] = 1.94206724E-02; + COFD[3180] = -1.88848013E+01; + COFD[3181] = 4.82425861E+00; + COFD[3182] = -3.48507604E-01; + COFD[3183] = 1.26109132E-02; + COFD[3184] = -2.13969103E+01; + COFD[3185] = 5.60660657E+00; + COFD[3186] = -4.91282067E-01; + COFD[3187] = 2.04392781E-02; + COFD[3188] = -2.02853457E+01; + COFD[3189] = 4.79857418E+00; + COFD[3190] = -3.47075908E-01; + COFD[3191] = 1.26274459E-02; + COFD[3192] = -1.95474044E+01; + COFD[3193] = 4.34561895E+00; + COFD[3194] = -2.75548016E-01; + COFD[3195] = 9.02991097E-03; + COFD[3196] = -1.97266699E+01; + COFD[3197] = 4.29876708E+00; + COFD[3198] = -2.66236596E-01; + COFD[3199] = 8.49501459E-03; + COFD[3200] = -1.93072927E+01; + COFD[3201] = 4.77804231E+00; + COFD[3202] = -4.02646571E-01; + COFD[3203] = 1.73482156E-02; + COFD[3204] = -2.03291050E+01; + COFD[3205] = 5.11082778E+00; + COFD[3206] = -4.42019164E-01; + COFD[3207] = 1.89032239E-02; + COFD[3208] = -1.39879390E+01; + COFD[3209] = 1.60195391E+00; + COFD[3210] = 1.31731776E-01; + COFD[3211] = -1.05587706E-02; + COFD[3212] = -1.70652716E+01; + COFD[3213] = 3.02956030E+00; + COFD[3214] = -7.71677275E-02; + COFD[3215] = -6.25950743E-04; + COFD[3216] = -2.07267683E+01; + COFD[3217] = 4.97137250E+00; + COFD[3218] = -3.74118926E-01; + COFD[3219] = 1.39804559E-02; + COFD[3220] = -1.81558538E+01; + COFD[3221] = 4.53551507E+00; + COFD[3222] = -3.73361809E-01; + COFD[3223] = 1.61668894E-02; + COFD[3224] = -2.21553565E+01; + COFD[3225] = 5.49062096E+00; + COFD[3226] = -4.61957108E-01; + COFD[3227] = 1.85987030E-02; + COFD[3228] = -2.20459874E+01; + COFD[3229] = 5.40938848E+00; + COFD[3230] = -4.48444137E-01; + COFD[3231] = 1.78954429E-02; + COFD[3232] = -1.80750728E+01; + COFD[3233] = 4.51574627E+00; + COFD[3234] = -3.70945448E-01; + COFD[3235] = 1.60681888E-02; + COFD[3236] = -1.78490726E+01; + COFD[3237] = 4.37690225E+00; + COFD[3238] = -3.54062330E-01; + COFD[3239] = 1.53826315E-02; + COFD[3240] = -2.09136860E+01; + COFD[3241] = 5.29320664E+00; + COFD[3242] = -4.57580526E-01; + COFD[3243] = 1.92514047E-02; + COFD[3244] = -2.03720769E+01; + COFD[3245] = 5.15201336E+00; + COFD[3246] = -4.45188643E-01; + COFD[3247] = 1.89512543E-02; + COFD[3248] = -1.99404481E+01; + COFD[3249] = 4.99575645E+00; + COFD[3250] = -4.28498115E-01; + COFD[3251] = 1.83727383E-02; + COFD[3252] = -1.82368559E+01; + COFD[3253] = 4.37690225E+00; + COFD[3254] = -3.54062330E-01; + COFD[3255] = 1.53826315E-02; + COFD[3256] = -2.20789431E+01; + COFD[3257] = 5.60267051E+00; + COFD[3258] = -4.91340000E-01; + COFD[3259] = 2.04642297E-02; + COFD[3260] = -1.82472544E+01; + COFD[3261] = 4.37690225E+00; + COFD[3262] = -3.54062330E-01; + COFD[3263] = 1.53826315E-02; + COFD[3264] = -2.16384672E+01; + COFD[3265] = 5.50267156E+00; + COFD[3266] = -4.82603324E-01; + COFD[3267] = 2.02521765E-02; + COFD[3268] = -2.18241978E+01; + COFD[3269] = 5.53135876E+00; + COFD[3270] = -4.85575727E-01; + COFD[3271] = 2.03514576E-02; + COFD[3272] = -2.21261131E+01; + COFD[3273] = 5.61210338E+00; + COFD[3274] = -4.90881283E-01; + COFD[3275] = 2.03783629E-02; + COFD[3276] = -1.93274744E+01; + COFD[3277] = 4.78129712E+00; + COFD[3278] = -4.03026683E-01; + COFD[3279] = 1.73629824E-02; + COFD[3280] = -2.03978095E+01; + COFD[3281] = 5.19958613E+00; + COFD[3282] = -4.51293780E-01; + COFD[3283] = 1.92142473E-02; + COFD[3284] = -2.04375511E+01; + COFD[3285] = 5.21714051E+00; + COFD[3286] = -4.53342820E-01; + COFD[3287] = 1.92940769E-02; + COFD[3288] = -2.15146744E+01; + COFD[3289] = 5.08866657E+00; + COFD[3290] = -3.90537478E-01; + COFD[3291] = 1.47382569E-02; + COFD[3292] = -2.15198891E+01; + COFD[3293] = 5.08866657E+00; + COFD[3294] = -3.90537478E-01; + COFD[3295] = 1.47382569E-02; + COFD[3296] = -2.04111786E+01; + COFD[3297] = 5.21714051E+00; + COFD[3298] = -4.53342820E-01; + COFD[3299] = 1.92940769E-02; + COFD[3300] = -2.12561878E+01; + COFD[3301] = 5.02655210E+00; + COFD[3302] = -3.80484710E-01; + COFD[3303] = 1.42237445E-02; + COFD[3304] = -2.12665882E+01; + COFD[3305] = 5.02655210E+00; + COFD[3306] = -3.80484710E-01; + COFD[3307] = 1.42237445E-02; + COFD[3308] = -2.18998197E+01; + COFD[3309] = 5.60915557E+00; + COFD[3310] = -4.91375208E-01; + COFD[3311] = 2.04340880E-02; + COFD[3312] = -2.15492411E+01; + COFD[3313] = 5.20389756E+00; + COFD[3314] = -4.12553154E-01; + COFD[3315] = 1.59728058E-02; + COFD[3316] = -2.20441059E+01; + COFD[3317] = 5.60915557E+00; + COFD[3318] = -4.91375208E-01; + COFD[3319] = 2.04340880E-02; + COFD[3320] = -2.14106219E+01; + COFD[3321] = 5.08866657E+00; + COFD[3322] = -3.90537478E-01; + COFD[3323] = 1.47382569E-02; + COFD[3324] = -2.21667604E+01; + COFD[3325] = 5.61184810E+00; + COFD[3326] = -4.90475494E-01; + COFD[3327] = 2.03460683E-02; + COFD[3328] = -2.21771393E+01; + COFD[3329] = 5.61184810E+00; + COFD[3330] = -4.90475494E-01; + COFD[3331] = 2.03460683E-02; + COFD[3332] = -2.19874337E+01; + COFD[3333] = 5.58683463E+00; + COFD[3334] = -4.84337583E-01; + COFD[3335] = 1.99637539E-02; + COFD[3336] = -2.18434009E+01; + COFD[3337] = 5.24170198E+00; + COFD[3338] = -4.16087235E-01; + COFD[3339] = 1.60708532E-02; + COFD[3340] = -2.18372450E+01; + COFD[3341] = 5.24170198E+00; + COFD[3342] = -4.16087235E-01; + COFD[3343] = 1.60708532E-02; + COFD[3344] = -2.19753899E+01; + COFD[3345] = 5.58683463E+00; + COFD[3346] = -4.84337583E-01; + COFD[3347] = 1.99637539E-02; + COFD[3348] = -2.15492411E+01; + COFD[3349] = 5.20389756E+00; + COFD[3350] = -4.12553154E-01; + COFD[3351] = 1.59728058E-02; + COFD[3352] = -2.18516842E+01; + COFD[3353] = 5.13193520E+00; + COFD[3354] = -3.97591658E-01; + COFD[3355] = 1.51012073E-02; + COFD[3356] = -2.18551856E+01; + COFD[3357] = 5.13193520E+00; + COFD[3358] = -3.97591658E-01; + COFD[3359] = 1.51012073E-02; + COFD[3360] = -2.17806900E+01; + COFD[3361] = 5.13193520E+00; + COFD[3362] = -3.97591658E-01; + COFD[3363] = 1.51012073E-02; + COFD[3364] = -2.18493467E+01; + COFD[3365] = 5.24170198E+00; + COFD[3366] = -4.16087235E-01; + COFD[3367] = 1.60708532E-02; + COFD[3368] = -2.05488645E+01; + COFD[3369] = 5.27188931E+00; + COFD[3370] = -4.59754253E-01; + COFD[3371] = 1.95446663E-02; + COFD[3372] = -2.25029142E+01; + COFD[3373] = 5.57980019E+00; + COFD[3374] = -4.78126195E-01; + COFD[3375] = 1.94834902E-02; + COFD[3376] = -2.24969774E+01; + COFD[3377] = 5.57980019E+00; + COFD[3378] = -4.78126195E-01; + COFD[3379] = 1.94834902E-02; + COFD[3380] = -2.06932030E+01; + COFD[3381] = 4.73221216E+00; + COFD[3382] = -3.33850298E-01; + COFD[3383] = 1.18692775E-02; + COFD[3384] = -2.21558454E+01; + COFD[3385] = 5.60267051E+00; + COFD[3386] = -4.91340000E-01; + COFD[3387] = 2.04642297E-02; + COFD[3388] = -2.18184107E+01; + COFD[3389] = 5.03279426E+00; + COFD[3390] = -3.82875480E-01; + COFD[3391] = 1.43900730E-02; + COFD[3392] = -2.24969774E+01; + COFD[3393] = 5.57980019E+00; + COFD[3394] = -4.78126195E-01; + COFD[3395] = 1.94834902E-02; + COFD[3396] = -2.23220255E+01; + COFD[3397] = 5.57084101E+00; + COFD[3398] = -4.76303359E-01; + COFD[3399] = 1.93780175E-02; + COFD[3400] = -2.18853561E+01; + COFD[3401] = 5.13396142E+00; + COFD[3402] = -4.00940621E-01; + COFD[3403] = 1.53687725E-02; + COFD[3404] = -2.19456061E+01; + COFD[3405] = 5.13396142E+00; + COFD[3406] = -4.00940621E-01; + COFD[3407] = 1.53687725E-02; + COFD[3408] = -2.20870397E+01; + COFD[3409] = 5.16733860E+00; + COFD[3410] = -4.03496585E-01; + COFD[3411] = 1.54089165E-02; + COFD[3412] = -2.18815007E+01; + COFD[3413] = 5.05890067E+00; + COFD[3414] = -3.87934764E-01; + COFD[3415] = 1.46758138E-02; + COFD[3416] = -1.23916865E+01; + COFD[3417] = 2.60205162E+00; + COFD[3418] = -1.27654415E-01; + COFD[3419] = 5.72905862E-03; + COFD[3420] = -2.05209188E+01; + COFD[3421] = 5.49986354E+00; + COFD[3422] = -4.62020377E-01; + COFD[3423] = 1.85562550E-02; + COFD[3424] = -1.84356244E+01; + COFD[3425] = 4.56612339E+00; + COFD[3426] = -3.07523961E-01; + COFD[3427] = 1.05414807E-02; + COFD[3428] = -2.14846337E+01; + COFD[3429] = 5.59237626E+00; + COFD[3430] = -4.85805377E-01; + COFD[3431] = 2.00576201E-02; + COFD[3432] = -1.85883763E+01; + COFD[3433] = 3.93278273E+00; + COFD[3434] = -2.13272828E-01; + COFD[3435] = 6.02344859E-03; + COFD[3436] = -1.78434254E+01; + COFD[3437] = 3.51558388E+00; + COFD[3438] = -1.50914513E-01; + COFD[3439] = 3.00492426E-03; + COFD[3440] = -1.92220797E+01; + COFD[3441] = 4.03790912E+00; + COFD[3442] = -2.26727325E-01; + COFD[3443] = 6.56182163E-03; + COFD[3444] = -1.97211401E+01; + COFD[3445] = 4.90940208E+00; + COFD[3446] = -4.18213341E-01; + COFD[3447] = 1.79636209E-02; + COFD[3448] = -2.06467541E+01; + COFD[3449] = 5.19852770E+00; + COFD[3450] = -4.51169320E-01; + COFD[3451] = 1.92093537E-02; + COFD[3452] = -1.30136507E+01; + COFD[3453] = 1.16244563E+00; + COFD[3454] = 1.92892616E-01; + COFD[3455] = -1.33214087E-02; + COFD[3456] = -1.53810195E+01; + COFD[3457] = 2.24678678E+00; + COFD[3458] = 3.61506783E-02; + COFD[3459] = -5.93816523E-03; + COFD[3460] = -1.94484915E+01; + COFD[3461] = 4.32864247E+00; + COFD[3462] = -2.75770476E-01; + COFD[3463] = 9.15076939E-03; + COFD[3464] = -1.90952299E+01; + COFD[3465] = 4.84671611E+00; + COFD[3466] = -4.10573803E-01; + COFD[3467] = 1.76521362E-02; + COFD[3468] = -2.20459874E+01; + COFD[3469] = 5.40938848E+00; + COFD[3470] = -4.48444137E-01; + COFD[3471] = 1.78954429E-02; + COFD[3472] = -2.13350464E+01; + COFD[3473] = 5.02237822E+00; + COFD[3474] = -3.86931383E-01; + COFD[3475] = 1.47895506E-02; + COFD[3476] = -1.82896493E+01; + COFD[3477] = 4.58057560E+00; + COFD[3478] = -3.78845026E-01; + COFD[3479] = 1.63895472E-02; + COFD[3480] = -1.80546671E+01; + COFD[3481] = 4.44018708E+00; + COFD[3482] = -3.61866079E-01; + COFD[3483] = 1.57042940E-02; + COFD[3484] = -2.14244548E+01; + COFD[3485] = 5.32726459E+00; + COFD[3486] = -4.44401551E-01; + COFD[3487] = 1.79885777E-02; + COFD[3488] = -2.04867020E+01; + COFD[3489] = 5.16914427E+00; + COFD[3490] = -4.45769172E-01; + COFD[3491] = 1.89097992E-02; + COFD[3492] = -2.01470361E+01; + COFD[3493] = 5.05633659E+00; + COFD[3494] = -4.35651066E-01; + COFD[3495] = 1.86548337E-02; + COFD[3496] = -1.84423023E+01; + COFD[3497] = 4.44018708E+00; + COFD[3498] = -3.61866079E-01; + COFD[3499] = 1.57042940E-02; + COFD[3500] = -2.21720375E+01; + COFD[3501] = 5.61221127E+00; + COFD[3502] = -4.91042501E-01; + COFD[3503] = 2.03911567E-02; + COFD[3504] = -1.84527887E+01; + COFD[3505] = 4.44018708E+00; + COFD[3506] = -3.61866079E-01; + COFD[3507] = 1.57042940E-02; + COFD[3508] = -2.18166749E+01; + COFD[3509] = 5.54815127E+00; + COFD[3510] = -4.87248851E-01; + COFD[3511] = 2.04040308E-02; + COFD[3512] = -2.21142583E+01; + COFD[3513] = 5.60110556E+00; + COFD[3514] = -4.91528477E-01; + COFD[3515] = 2.04879312E-02; + COFD[3516] = -2.21785742E+01; + COFD[3517] = 5.58211183E+00; + COFD[3518] = -4.82951086E-01; + COFD[3519] = 1.98724324E-02; + COFD[3520] = -1.97636132E+01; + COFD[3521] = 4.92081997E+00; + COFD[3522] = -4.19619817E-01; + COFD[3523] = 1.80216336E-02; + COFD[3524] = -2.08655159E+01; + COFD[3525] = 5.34807788E+00; + COFD[3526] = -4.68639387E-01; + COFD[3527] = 1.98909554E-02; + COFD[3528] = -2.06570723E+01; + COFD[3529] = 5.28304555E+00; + COFD[3530] = -4.61095222E-01; + COFD[3531] = 1.95986518E-02; + COFD[3532] = -2.13753224E+01; + COFD[3533] = 4.99600957E+00; + COFD[3534] = -3.75604938E-01; + COFD[3535] = 1.39760603E-02; + COFD[3536] = -2.13805945E+01; + COFD[3537] = 4.99600957E+00; + COFD[3538] = -3.75604938E-01; + COFD[3539] = 1.39760603E-02; + COFD[3540] = -2.06305634E+01; + COFD[3541] = 5.28304555E+00; + COFD[3542] = -4.61095222E-01; + COFD[3543] = 1.95986518E-02; + COFD[3544] = -2.10777067E+01; + COFD[3545] = 4.91759395E+00; + COFD[3546] = -3.63243795E-01; + COFD[3547] = 1.33534426E-02; + COFD[3548] = -2.10881951E+01; + COFD[3549] = 4.91759395E+00; + COFD[3550] = -3.63243795E-01; + COFD[3551] = 1.33534426E-02; + COFD[3552] = -2.19716064E+01; + COFD[3553] = 5.60952432E+00; + COFD[3554] = -4.89772776E-01; + COFD[3555] = 2.02996344E-02; + COFD[3556] = -2.05808416E+01; + COFD[3557] = 4.70441666E+00; + COFD[3558] = -3.35148579E-01; + COFD[3559] = 1.21338314E-02; + COFD[3560] = -2.21172640E+01; + COFD[3561] = 5.60952432E+00; + COFD[3562] = -4.89772776E-01; + COFD[3563] = 2.02996344E-02; + COFD[3564] = -2.12702415E+01; + COFD[3565] = 4.99600957E+00; + COFD[3566] = -3.75604938E-01; + COFD[3567] = 1.39760603E-02; + COFD[3568] = -2.21956170E+01; + COFD[3569] = 5.59422886E+00; + COFD[3570] = -4.86227276E-01; + COFD[3571] = 2.00832499E-02; + COFD[3572] = -2.22060837E+01; + COFD[3573] = 5.59422886E+00; + COFD[3574] = -4.86227276E-01; + COFD[3575] = 2.00832499E-02; + COFD[3576] = -2.20577539E+01; + COFD[3577] = 5.58472052E+00; + COFD[3578] = -4.82116186E-01; + COFD[3579] = 1.97893577E-02; + COFD[3580] = -2.17649967E+01; + COFD[3581] = 5.17558178E+00; + COFD[3582] = -4.04874447E-01; + COFD[3583] = 1.54808742E-02; + COFD[3584] = -2.17587767E+01; + COFD[3585] = 5.17558178E+00; + COFD[3586] = -4.04874447E-01; + COFD[3587] = 1.54808742E-02; + COFD[3588] = -2.20456149E+01; + COFD[3589] = 5.58472052E+00; + COFD[3590] = -4.82116186E-01; + COFD[3591] = 1.97893577E-02; + COFD[3592] = -2.05808416E+01; + COFD[3593] = 4.70441666E+00; + COFD[3594] = -3.35148579E-01; + COFD[3595] = 1.21338314E-02; + COFD[3596] = -2.17206005E+01; + COFD[3597] = 5.04321177E+00; + COFD[3598] = -3.83163112E-01; + COFD[3599] = 1.43602133E-02; + COFD[3600] = -2.17241454E+01; + COFD[3601] = 5.04321177E+00; + COFD[3602] = -3.83163112E-01; + COFD[3603] = 1.43602133E-02; + COFD[3604] = -2.16487878E+01; + COFD[3605] = 5.04321177E+00; + COFD[3606] = -3.83163112E-01; + COFD[3607] = 1.43602133E-02; + COFD[3608] = -2.17710051E+01; + COFD[3609] = 5.17558178E+00; + COFD[3610] = -4.04874447E-01; + COFD[3611] = 1.54808742E-02; + COFD[3612] = -2.07781099E+01; + COFD[3613] = 5.33872941E+00; + COFD[3614] = -4.67660922E-01; + COFD[3615] = 1.98578744E-02; + COFD[3616] = -2.24911616E+01; + COFD[3617] = 5.54397428E+00; + COFD[3618] = -4.71222346E-01; + COFD[3619] = 1.90939922E-02; + COFD[3620] = -2.24851622E+01; + COFD[3621] = 5.54397428E+00; + COFD[3622] = -4.71222346E-01; + COFD[3623] = 1.90939922E-02; + COFD[3624] = -2.05185074E+01; + COFD[3625] = 4.62484402E+00; + COFD[3626] = -3.16852077E-01; + COFD[3627] = 1.10121603E-02; + COFD[3628] = -2.22498213E+01; + COFD[3629] = 5.61221127E+00; + COFD[3630] = -4.91042501E-01; + COFD[3631] = 2.03911567E-02; + COFD[3632] = -2.11848731E+01; + COFD[3633] = 4.71869743E+00; + COFD[3634] = -3.35778588E-01; + COFD[3635] = 1.21047553E-02; + COFD[3636] = -2.24851622E+01; + COFD[3637] = 5.54397428E+00; + COFD[3638] = -4.71222346E-01; + COFD[3639] = 1.90939922E-02; + COFD[3640] = -2.23066221E+01; + COFD[3641] = 5.53270040E+00; + COFD[3642] = -4.69077118E-01; + COFD[3643] = 1.89737487E-02; + COFD[3644] = -2.07757546E+01; + COFD[3645] = 4.56472676E+00; + COFD[3646] = -3.12829184E-01; + COFD[3647] = 1.10051786E-02; + COFD[3648] = -2.08368681E+01; + COFD[3649] = 4.56472676E+00; + COFD[3650] = -3.12829184E-01; + COFD[3651] = 1.10051786E-02; + COFD[3652] = -2.19717806E+01; + COFD[3653] = 5.08579467E+00; + COFD[3654] = -3.90072463E-01; + COFD[3655] = 1.47144360E-02; + COFD[3656] = -2.08839628E+01; + COFD[3657] = 4.56054232E+00; + COFD[3658] = -3.12104814E-01; + COFD[3659] = 1.09622314E-02; + COFD[3660] = -1.01555972E+01; + COFD[3661] = 1.97089868E+00; + COFD[3662] = -4.49448355E-02; + COFD[3663] = 2.12280157E-03; + COFD[3664] = -1.62551391E+01; + COFD[3665] = 4.40802861E+00; + COFD[3666] = -3.57921522E-01; + COFD[3667] = 1.55426730E-02; + COFD[3668] = -1.78391254E+01; + COFD[3669] = 5.12602836E+00; + COFD[3670] = -4.43773228E-01; + COFD[3671] = 1.89705943E-02; + COFD[3672] = -1.62717518E+01; + COFD[3673] = 4.10831587E+00; + COFD[3674] = -3.21108206E-01; + COFD[3675] = 1.40307252E-02; + COFD[3676] = -1.90347767E+01; + COFD[3677] = 5.06598314E+00; + COFD[3678] = -4.36785035E-01; + COFD[3679] = 1.86993379E-02; + COFD[3680] = -1.98881046E+01; + COFD[3681] = 5.30059518E+00; + COFD[3682] = -4.63220946E-01; + COFD[3683] = 1.96850670E-02; + COFD[3684] = -2.02285289E+01; + COFD[3685] = 5.35928062E+00; + COFD[3686] = -4.69546752E-01; + COFD[3687] = 1.99081785E-02; + COFD[3688] = -1.40284344E+01; + COFD[3689] = 3.07863615E+00; + COFD[3690] = -1.89297616E-01; + COFD[3691] = 8.38923699E-03; + COFD[3692] = -1.46943526E+01; + COFD[3693] = 3.32226382E+00; + COFD[3694] = -2.20317355E-01; + COFD[3695] = 9.70758636E-03; + COFD[3696] = -2.12636930E+01; + COFD[3697] = 5.52452393E+00; + COFD[3698] = -4.67506578E-01; + COFD[3699] = 1.88852825E-02; + COFD[3700] = -2.11138594E+01; + COFD[3701] = 5.60191299E+00; + COFD[3702] = -4.91456685E-01; + COFD[3703] = 2.04778280E-02; + COFD[3704] = -1.89147506E+01; + COFD[3705] = 4.98075560E+00; + COFD[3706] = -4.26721620E-01; + COFD[3707] = 1.83024823E-02; + COFD[3708] = -1.31195110E+01; + COFD[3709] = 2.90778936E+00; + COFD[3710] = -1.67388544E-01; + COFD[3711] = 7.45220609E-03; + COFD[3712] = -1.80750728E+01; + COFD[3713] = 4.51574627E+00; + COFD[3714] = -3.70945448E-01; + COFD[3715] = 1.60681888E-02; + COFD[3716] = -1.82896493E+01; + COFD[3717] = 4.58057560E+00; + COFD[3718] = -3.78845026E-01; + COFD[3719] = 1.63895472E-02; + COFD[3720] = -1.31035309E+01; + COFD[3721] = 2.90778936E+00; + COFD[3722] = -1.67388544E-01; + COFD[3723] = 7.45220609E-03; + COFD[3724] = -1.30557106E+01; + COFD[3725] = 2.80913567E+00; + COFD[3726] = -1.54536855E-01; + COFD[3727] = 6.89359313E-03; + COFD[3728] = -1.55174229E+01; + COFD[3729] = 3.64713354E+00; + COFD[3730] = -2.61891633E-01; + COFD[3731] = 1.14859287E-02; + COFD[3732] = -1.49322020E+01; + COFD[3733] = 3.44514533E+00; + COFD[3734] = -2.36376839E-01; + COFD[3735] = 1.04085476E-02; + COFD[3736] = -1.44576004E+01; + COFD[3737] = 3.24450689E+00; + COFD[3738] = -2.10570734E-01; + COFD[3739] = 9.30026771E-03; + COFD[3740] = -1.33728489E+01; + COFD[3741] = 2.80913567E+00; + COFD[3742] = -1.54536855E-01; + COFD[3743] = 6.89359313E-03; + COFD[3744] = -1.68755099E+01; + COFD[3745] = 4.09077642E+00; + COFD[3746] = -3.18894990E-01; + COFD[3747] = 1.39371445E-02; + COFD[3748] = -1.33786043E+01; + COFD[3749] = 2.80913567E+00; + COFD[3750] = -1.54536855E-01; + COFD[3751] = 6.89359313E-03; + COFD[3752] = -1.62911759E+01; + COFD[3753] = 3.88250968E+00; + COFD[3754] = -2.92155848E-01; + COFD[3755] = 1.27867850E-02; + COFD[3756] = -1.64944536E+01; + COFD[3757] = 3.92040487E+00; + COFD[3758] = -2.97068442E-01; + COFD[3759] = 1.30000135E-02; + COFD[3760] = -1.69981218E+01; + COFD[3761] = 4.14240922E+00; + COFD[3762] = -3.25239774E-01; + COFD[3763] = 1.41980687E-02; + COFD[3764] = -1.40479621E+01; + COFD[3765] = 3.08120012E+00; + COFD[3766] = -1.89629903E-01; + COFD[3767] = 8.40361952E-03; + COFD[3768] = -1.49811086E+01; + COFD[3769] = 3.46140064E+00; + COFD[3770] = -2.38440092E-01; + COFD[3771] = 1.04960087E-02; + COFD[3772] = -1.50302096E+01; + COFD[3773] = 3.47945612E+00; + COFD[3774] = -2.40703722E-01; + COFD[3775] = 1.05907441E-02; + COFD[3776] = -1.93383434E+01; + COFD[3777] = 4.98286777E+00; + COFD[3778] = -4.26970814E-01; + COFD[3779] = 1.83122917E-02; + COFD[3780] = -1.93408886E+01; + COFD[3781] = 4.98286777E+00; + COFD[3782] = -4.26970814E-01; + COFD[3783] = 1.83122917E-02; + COFD[3784] = -1.50125710E+01; + COFD[3785] = 3.47945612E+00; + COFD[3786] = -2.40703722E-01; + COFD[3787] = 1.05907441E-02; + COFD[3788] = -1.93788167E+01; + COFD[3789] = 5.02567894E+00; + COFD[3790] = -4.32045169E-01; + COFD[3791] = 1.85132214E-02; + COFD[3792] = -1.93845735E+01; + COFD[3793] = 5.02567894E+00; + COFD[3794] = -4.32045169E-01; + COFD[3795] = 1.85132214E-02; + COFD[3796] = -1.67829100E+01; + COFD[3797] = 4.11954900E+00; + COFD[3798] = -3.22470391E-01; + COFD[3799] = 1.40859564E-02; + COFD[3800] = -1.87654664E+01; + COFD[3801] = 4.79683898E+00; + COFD[3802] = -4.04829719E-01; + COFD[3803] = 1.74325475E-02; + COFD[3804] = -1.68587167E+01; + COFD[3805] = 4.11954900E+00; + COFD[3806] = -3.22470391E-01; + COFD[3807] = 1.40859564E-02; + COFD[3808] = -1.92847168E+01; + COFD[3809] = 4.98286777E+00; + COFD[3810] = -4.26970814E-01; + COFD[3811] = 1.83122917E-02; + COFD[3812] = -1.71562350E+01; + COFD[3813] = 4.15807461E+00; + COFD[3814] = -3.27178539E-01; + COFD[3815] = 1.42784349E-02; + COFD[3816] = -1.71619775E+01; + COFD[3817] = 4.15807461E+00; + COFD[3818] = -3.27178539E-01; + COFD[3819] = 1.42784349E-02; + COFD[3820] = -1.71840977E+01; + COFD[3821] = 4.24084025E+00; + COFD[3822] = -3.37428619E-01; + COFD[3823] = 1.47032793E-02; + COFD[3824] = -1.90382344E+01; + COFD[3825] = 4.84384483E+00; + COFD[3826] = -4.10265575E-01; + COFD[3827] = 1.76414287E-02; + COFD[3828] = -1.90351434E+01; + COFD[3829] = 4.84384483E+00; + COFD[3830] = -4.10265575E-01; + COFD[3831] = 1.76414287E-02; + COFD[3832] = -1.71772351E+01; + COFD[3833] = 4.24084025E+00; + COFD[3834] = -3.37428619E-01; + COFD[3835] = 1.47032793E-02; + COFD[3836] = -1.87654664E+01; + COFD[3837] = 4.79683898E+00; + COFD[3838] = -4.04829719E-01; + COFD[3839] = 1.74325475E-02; + COFD[3840] = -1.95135800E+01; + COFD[3841] = 4.95249173E+00; + COFD[3842] = -4.23376552E-01; + COFD[3843] = 1.81703714E-02; + COFD[3844] = -1.95151852E+01; + COFD[3845] = 4.95249173E+00; + COFD[3846] = -4.23376552E-01; + COFD[3847] = 1.81703714E-02; + COFD[3848] = -1.94797147E+01; + COFD[3849] = 4.95249173E+00; + COFD[3850] = -4.23376552E-01; + COFD[3851] = 1.81703714E-02; + COFD[3852] = -1.90412019E+01; + COFD[3853] = 4.84384483E+00; + COFD[3854] = -4.10265575E-01; + COFD[3855] = 1.76414287E-02; + COFD[3856] = -1.48885275E+01; + COFD[3857] = 3.52327209E+00; + COFD[3858] = -2.46286208E-01; + COFD[3859] = 1.08285963E-02; + COFD[3860] = -1.80254595E+01; + COFD[3861] = 4.40247898E+00; + COFD[3862] = -3.57238362E-01; + COFD[3863] = 1.55145651E-02; + COFD[3864] = -1.80224973E+01; + COFD[3865] = 4.40247898E+00; + COFD[3866] = -3.57238362E-01; + COFD[3867] = 1.55145651E-02; + COFD[3868] = -1.97890652E+01; + COFD[3869] = 5.15754807E+00; + COFD[3870] = -4.46654084E-01; + COFD[3871] = 1.90458977E-02; + COFD[3872] = -1.69123097E+01; + COFD[3873] = 4.09077642E+00; + COFD[3874] = -3.18894990E-01; + COFD[3875] = 1.39371445E-02; + COFD[3876] = -1.97781068E+01; + COFD[3877] = 4.98207523E+00; + COFD[3878] = -4.26877291E-01; + COFD[3879] = 1.83086094E-02; + COFD[3880] = -1.80224973E+01; + COFD[3881] = 4.40247898E+00; + COFD[3882] = -3.57238362E-01; + COFD[3883] = 1.55145651E-02; + COFD[3884] = -1.78836726E+01; + COFD[3885] = 4.42139452E+00; + COFD[3886] = -3.59567329E-01; + COFD[3887] = 1.56103969E-02; + COFD[3888] = -1.92900611E+01; + COFD[3889] = 4.84226417E+00; + COFD[3890] = -4.10095110E-01; + COFD[3891] = 1.76354623E-02; + COFD[3892] = -1.93155998E+01; + COFD[3893] = 4.84226417E+00; + COFD[3894] = -4.10095110E-01; + COFD[3895] = 1.76354623E-02; + COFD[3896] = -1.96052938E+01; + COFD[3897] = 4.92289016E+00; + COFD[3898] = -4.19874770E-01; + COFD[3899] = 1.80321474E-02; + COFD[3900] = -1.96588309E+01; + COFD[3901] = 4.93487070E+00; + COFD[3902] = -4.21288847E-01; + COFD[3903] = 1.80877783E-02; + COFD[3904] = -1.01550642E+01; + COFD[3905] = 1.87777533E+00; + COFD[3906] = -3.14206427E-02; + COFD[3907] = 1.46997952E-03; + COFD[3908] = -1.61138648E+01; + COFD[3909] = 4.26844419E+00; + COFD[3910] = -3.40796006E-01; + COFD[3911] = 1.48405346E-02; + COFD[3912] = -1.77034946E+01; + COFD[3913] = 4.98721218E+00; + COFD[3914] = -4.27483872E-01; + COFD[3915] = 1.83325111E-02; + COFD[3916] = -1.60936782E+01; + COFD[3917] = 3.96023477E+00; + COFD[3918] = -3.02243148E-01; + COFD[3919] = 1.32251567E-02; + COFD[3920] = -1.88312805E+01; + COFD[3921] = 4.92072113E+00; + COFD[3922] = -4.19607645E-01; + COFD[3923] = 1.80211316E-02; + COFD[3924] = -1.96671006E+01; + COFD[3925] = 5.15723744E+00; + COFD[3926] = -4.46634540E-01; + COFD[3927] = 1.90459077E-02; + COFD[3928] = -2.00158432E+01; + COFD[3929] = 5.22398863E+00; + COFD[3930] = -4.54139252E-01; + COFD[3931] = 1.93249704E-02; + COFD[3932] = -1.39224736E+01; + COFD[3933] = 2.97368882E+00; + COFD[3934] = -1.75780675E-01; + COFD[3935] = 7.80851005E-03; + COFD[3936] = -1.46066183E+01; + COFD[3937] = 3.22631691E+00; + COFD[3938] = -2.08309851E-01; + COFD[3939] = 9.20661731E-03; + COFD[3940] = -2.14890083E+01; + COFD[3941] = 5.58515440E+00; + COFD[3942] = -4.80422473E-01; + COFD[3943] = 1.96465210E-02; + COFD[3944] = -2.10437204E+01; + COFD[3945] = 5.53228364E+00; + COFD[3946] = -4.85666929E-01; + COFD[3947] = 2.03542709E-02; + COFD[3948] = -1.86836962E+01; + COFD[3949] = 4.82909392E+00; + COFD[3950] = -4.08610711E-01; + COFD[3951] = 1.75802236E-02; + COFD[3952] = -1.30711270E+01; + COFD[3953] = 2.80913567E+00; + COFD[3954] = -1.54536855E-01; + COFD[3955] = 6.89359313E-03; + COFD[3956] = -1.78490726E+01; + COFD[3957] = 4.37690225E+00; + COFD[3958] = -3.54062330E-01; + COFD[3959] = 1.53826315E-02; + COFD[3960] = -1.80546671E+01; + COFD[3961] = 4.44018708E+00; + COFD[3962] = -3.61866079E-01; + COFD[3963] = 1.57042940E-02; + COFD[3964] = -1.30557106E+01; + COFD[3965] = 2.80913567E+00; + COFD[3966] = -1.54536855E-01; + COFD[3967] = 6.89359313E-03; + COFD[3968] = -1.30353825E+01; + COFD[3969] = 2.73155251E+00; + COFD[3970] = -1.44594082E-01; + COFD[3971] = 6.46883252E-03; + COFD[3972] = -1.53924212E+01; + COFD[3973] = 3.53589065E+00; + COFD[3974] = -2.47899115E-01; + COFD[3975] = 1.08975333E-02; + COFD[3976] = -1.47073821E+01; + COFD[3977] = 3.28944369E+00; + COFD[3978] = -2.16061601E-01; + COFD[3979] = 9.52335607E-03; + COFD[3980] = -1.43640965E+01; + COFD[3981] = 3.14480429E+00; + COFD[3982] = -1.97906290E-01; + COFD[3983] = 8.76325718E-03; + COFD[3984] = -1.33310962E+01; + COFD[3985] = 2.73155251E+00; + COFD[3986] = -1.44594082E-01; + COFD[3987] = 6.46883252E-03; + COFD[3988] = -1.66326604E+01; + COFD[3989] = 3.93849401E+00; + COFD[3990] = -2.99416642E-01; + COFD[3991] = 1.31020815E-02; + COFD[3992] = -1.33365897E+01; + COFD[3993] = 2.73155251E+00; + COFD[3994] = -1.44594082E-01; + COFD[3995] = 6.46883252E-03; + COFD[3996] = -1.59400181E+01; + COFD[3997] = 3.68407693E+00; + COFD[3998] = -2.66228170E-01; + COFD[3999] = 1.16542305E-02; + COFD[4000] = -1.61376098E+01; + COFD[4001] = 3.72316581E+00; + COFD[4002] = -2.71276511E-01; + COFD[4003] = 1.18720331E-02; + COFD[4004] = -1.67981155E+01; + COFD[4005] = 4.00828594E+00; + COFD[4006] = -3.08414344E-01; + COFD[4007] = 1.34907430E-02; + COFD[4008] = -1.39393858E+01; + COFD[4009] = 2.97564184E+00; + COFD[4010] = -1.76025309E-01; + COFD[4011] = 7.81869993E-03; + COFD[4012] = -1.47490042E+01; + COFD[4013] = 3.30594991E+00; + COFD[4014] = -2.18182207E-01; + COFD[4015] = 9.61429447E-03; + COFD[4016] = -1.48134175E+01; + COFD[4017] = 3.33113524E+00; + COFD[4018] = -2.21479057E-01; + COFD[4019] = 9.75837737E-03; + COFD[4020] = -1.90746027E+01; + COFD[4021] = 4.83076737E+00; + COFD[4022] = -4.08802573E-01; + COFD[4023] = 1.75875241E-02; + COFD[4024] = -1.90770160E+01; + COFD[4025] = 4.83076737E+00; + COFD[4026] = -4.08802573E-01; + COFD[4027] = 1.75875241E-02; + COFD[4028] = -1.47963816E+01; + COFD[4029] = 3.33113524E+00; + COFD[4030] = -2.21479057E-01; + COFD[4031] = 9.75837737E-03; + COFD[4032] = -1.91063851E+01; + COFD[4033] = 4.86821670E+00; + COFD[4034] = -4.13144121E-01; + COFD[4035] = 1.77546701E-02; + COFD[4036] = -1.91118798E+01; + COFD[4037] = 4.86821670E+00; + COFD[4038] = -4.13144121E-01; + COFD[4039] = 1.77546701E-02; + COFD[4040] = -1.65737166E+01; + COFD[4041] = 3.97643927E+00; + COFD[4042] = -3.04329729E-01; + COFD[4043] = 1.33151803E-02; + COFD[4044] = -1.85705122E+01; + COFD[4045] = 4.67076124E+00; + COFD[4046] = -3.90022427E-01; + COFD[4047] = 1.68533953E-02; + COFD[4048] = -1.66458715E+01; + COFD[4049] = 3.97643927E+00; + COFD[4050] = -3.04329729E-01; + COFD[4051] = 1.33151803E-02; + COFD[4052] = -1.90236134E+01; + COFD[4053] = 4.83076737E+00; + COFD[4054] = -4.08802573E-01; + COFD[4055] = 1.75875241E-02; + COFD[4056] = -1.69523031E+01; + COFD[4057] = 4.02785315E+00; + COFD[4058] = -3.10927046E-01; + COFD[4059] = 1.35989016E-02; + COFD[4060] = -1.69577841E+01; + COFD[4061] = 4.02785315E+00; + COFD[4062] = -3.10927046E-01; + COFD[4063] = 1.35989016E-02; + COFD[4064] = -1.69994521E+01; + COFD[4065] = 4.11284248E+00; + COFD[4066] = -3.21656909E-01; + COFD[4067] = 1.40529629E-02; + COFD[4068] = -1.88310259E+01; + COFD[4069] = 4.71729964E+00; + COFD[4070] = -3.95432573E-01; + COFD[4071] = 1.70623691E-02; + COFD[4072] = -1.88280910E+01; + COFD[4073] = 4.71729964E+00; + COFD[4074] = -3.95432573E-01; + COFD[4075] = 1.70623691E-02; + COFD[4076] = -1.69928911E+01; + COFD[4077] = 4.11284248E+00; + COFD[4078] = -3.21656909E-01; + COFD[4079] = 1.40529629E-02; + COFD[4080] = -1.85705122E+01; + COFD[4081] = 4.67076124E+00; + COFD[4082] = -3.90022427E-01; + COFD[4083] = 1.68533953E-02; + COFD[4084] = -1.92390790E+01; + COFD[4085] = 4.80472875E+00; + COFD[4086] = -4.05752803E-01; + COFD[4087] = 1.74685236E-02; + COFD[4088] = -1.92405965E+01; + COFD[4089] = 4.80472875E+00; + COFD[4090] = -4.05752803E-01; + COFD[4091] = 1.74685236E-02; + COFD[4092] = -1.92070049E+01; + COFD[4093] = 4.80472875E+00; + COFD[4094] = -4.05752803E-01; + COFD[4095] = 1.74685236E-02; + COFD[4096] = -1.88338427E+01; + COFD[4097] = 4.71729964E+00; + COFD[4098] = -3.95432573E-01; + COFD[4099] = 1.70623691E-02; + COFD[4100] = -1.47497839E+01; + COFD[4101] = 3.39229020E+00; + COFD[4102] = -2.29520232E-01; + COFD[4103] = 1.01114311E-02; + COFD[4104] = -1.77797804E+01; + COFD[4105] = 4.26386503E+00; + COFD[4106] = -3.40241989E-01; + COFD[4107] = 1.48181739E-02; + COFD[4108] = -1.77769686E+01; + COFD[4109] = 4.26386503E+00; + COFD[4110] = -3.40241989E-01; + COFD[4111] = 1.48181739E-02; + COFD[4112] = -1.96292841E+01; + COFD[4113] = 5.04961455E+00; + COFD[4114] = -4.34856114E-01; + COFD[4115] = 1.86234058E-02; + COFD[4116] = -1.66675192E+01; + COFD[4117] = 3.93849401E+00; + COFD[4118] = -2.99416642E-01; + COFD[4119] = 1.31020815E-02; + COFD[4120] = -1.94783433E+01; + COFD[4121] = 4.83013901E+00; + COFD[4122] = -4.08730502E-01; + COFD[4123] = 1.75847804E-02; + COFD[4124] = -1.77769686E+01; + COFD[4125] = 4.26386503E+00; + COFD[4126] = -3.40241989E-01; + COFD[4127] = 1.48181739E-02; + COFD[4128] = -1.76450894E+01; + COFD[4129] = 4.27921269E+00; + COFD[4130] = -3.42096106E-01; + COFD[4131] = 1.48928971E-02; + COFD[4132] = -1.90622282E+01; + COFD[4133] = 4.71544617E+00; + COFD[4134] = -3.95218783E-01; + COFD[4135] = 1.70541876E-02; + COFD[4136] = -1.90862867E+01; + COFD[4137] = 4.71544617E+00; + COFD[4138] = -3.95218783E-01; + COFD[4139] = 1.70541876E-02; + COFD[4140] = -1.93300072E+01; + COFD[4141] = 4.78015594E+00; + COFD[4142] = -4.02894802E-01; + COFD[4143] = 1.73579202E-02; + COFD[4144] = -1.93763064E+01; + COFD[4145] = 4.78978529E+00; + COFD[4146] = -4.04005463E-01; + COFD[4147] = 1.74004587E-02; + COFD[4148] = -1.07156302E+01; + COFD[4149] = 2.00384519E+00; + COFD[4150] = -4.50521150E-02; + COFD[4151] = 1.92087139E-03; + COFD[4152] = -1.95665451E+01; + COFD[4153] = 5.41017295E+00; + COFD[4154] = -4.73126507E-01; + COFD[4155] = 1.99413459E-02; + COFD[4156] = -1.98950361E+01; + COFD[4157] = 5.52758971E+00; + COFD[4158] = -4.68098297E-01; + COFD[4159] = 1.89186881E-02; + COFD[4160] = -1.96872830E+01; + COFD[4161] = 5.15044498E+00; + COFD[4162] = -4.46138082E-01; + COFD[4163] = 1.90402431E-02; + COFD[4164] = -2.03335607E+01; + COFD[4165] = 4.80395612E+00; + COFD[4166] = -3.36445582E-01; + COFD[4167] = 1.17738922E-02; + COFD[4168] = -2.00724490E+01; + COFD[4169] = 4.63919655E+00; + COFD[4170] = -3.14367402E-01; + COFD[4171] = 1.07849121E-02; + COFD[4172] = -2.16057148E+01; + COFD[4173] = 5.43597707E+00; + COFD[4174] = -4.49997279E-01; + COFD[4175] = 1.78863220E-02; + COFD[4176] = -1.72618556E+01; + COFD[4177] = 4.11710040E+00; + COFD[4178] = -3.22173396E-01; + COFD[4179] = 1.40739118E-02; + COFD[4180] = -1.81377590E+01; + COFD[4181] = 4.41657539E+00; + COFD[4182] = -3.58972959E-01; + COFD[4183] = 1.55858969E-02; + COFD[4184] = -1.76165608E+01; + COFD[4185] = 3.39326031E+00; + COFD[4186] = -1.32525234E-01; + COFD[4187] = 2.11440782E-03; + COFD[4188] = -1.87168667E+01; + COFD[4189] = 3.86992157E+00; + COFD[4190] = -1.98317600E-01; + COFD[4191] = 5.13294950E-03; + COFD[4192] = -2.09713622E+01; + COFD[4193] = 5.18381370E+00; + COFD[4194] = -4.05378034E-01; + COFD[4195] = 1.55112814E-02; + COFD[4196] = -1.72302363E+01; + COFD[4197] = 4.26072514E+00; + COFD[4198] = -3.39859252E-01; + COFD[4199] = 1.48025872E-02; + COFD[4200] = -2.09136860E+01; + COFD[4201] = 5.29320664E+00; + COFD[4202] = -4.57580526E-01; + COFD[4203] = 1.92514047E-02; + COFD[4204] = -2.14244548E+01; + COFD[4205] = 5.32726459E+00; + COFD[4206] = -4.44401551E-01; + COFD[4207] = 1.79885777E-02; + COFD[4208] = -1.55174229E+01; + COFD[4209] = 3.64713354E+00; + COFD[4210] = -2.61891633E-01; + COFD[4211] = 1.14859287E-02; + COFD[4212] = -1.53924212E+01; + COFD[4213] = 3.53589065E+00; + COFD[4214] = -2.47899115E-01; + COFD[4215] = 1.08975333E-02; + COFD[4216] = -2.18599471E+01; + COFD[4217] = 5.63431669E+00; + COFD[4218] = -4.87569499E-01; + COFD[4219] = 2.00096348E-02; + COFD[4220] = -1.80569647E+01; + COFD[4221] = 4.43165152E+00; + COFD[4222] = -3.61190907E-01; + COFD[4223] = 1.56955343E-02; + COFD[4224] = -1.73716096E+01; + COFD[4225] = 4.16026157E+00; + COFD[4226] = -3.27449898E-01; + COFD[4227] = 1.42897170E-02; + COFD[4228] = -1.57560897E+01; + COFD[4229] = 3.53589065E+00; + COFD[4230] = -2.47899115E-01; + COFD[4231] = 1.08975333E-02; + COFD[4232] = -1.99565760E+01; + COFD[4233] = 5.01554582E+00; + COFD[4234] = -4.30861205E-01; + COFD[4235] = 1.84671151E-02; + COFD[4236] = -1.57648358E+01; + COFD[4237] = 3.53589065E+00; + COFD[4238] = -2.47899115E-01; + COFD[4239] = 1.08975333E-02; + COFD[4240] = -1.93302833E+01; + COFD[4241] = 4.81773195E+00; + COFD[4242] = -4.07272994E-01; + COFD[4243] = 1.75276965E-02; + COFD[4244] = -2.00531585E+01; + COFD[4245] = 5.03246680E+00; + COFD[4246] = -4.32834135E-01; + COFD[4247] = 1.85437527E-02; + COFD[4248] = -2.04365356E+01; + COFD[4249] = 5.17510160E+00; + COFD[4250] = -4.48453379E-01; + COFD[4251] = 1.91043783E-02; + COFD[4252] = -1.73073090E+01; + COFD[4253] = 4.12887961E+00; + COFD[4254] = -3.23602002E-01; + COFD[4255] = 1.41318402E-02; + COFD[4256] = -1.84105655E+01; + COFD[4257] = 4.57222514E+00; + COFD[4258] = -3.77814024E-01; + COFD[4259] = 1.63470195E-02; + COFD[4260] = -1.79433622E+01; + COFD[4261] = 4.41364291E+00; + COFD[4262] = -3.58612420E-01; + COFD[4263] = 1.55710875E-02; + COFD[4264] = -2.18852473E+01; + COFD[4265] = 5.61202855E+00; + COFD[4266] = -4.90777439E-01; + COFD[4267] = 2.03701468E-02; + COFD[4268] = -2.18894336E+01; + COFD[4269] = 5.61202855E+00; + COFD[4270] = -4.90777439E-01; + COFD[4271] = 2.03701468E-02; + COFD[4272] = -1.79197302E+01; + COFD[4273] = 4.41364291E+00; + COFD[4274] = -3.58612420E-01; + COFD[4275] = 1.55710875E-02; + COFD[4276] = -2.17739766E+01; + COFD[4277] = 5.60446592E+00; + COFD[4278] = -4.88533521E-01; + COFD[4279] = 2.02225721E-02; + COFD[4280] = -2.17827245E+01; + COFD[4281] = 5.60446592E+00; + COFD[4282] = -4.88533521E-01; + COFD[4283] = 2.02225721E-02; + COFD[4284] = -1.98482418E+01; + COFD[4285] = 5.04656060E+00; + COFD[4286] = -4.34494805E-01; + COFD[4287] = 1.86091155E-02; + COFD[4288] = -2.14475649E+01; + COFD[4289] = 5.32064919E+00; + COFD[4290] = -4.34921818E-01; + COFD[4291] = 1.72425743E-02; + COFD[4292] = -1.99672900E+01; + COFD[4293] = 5.04656060E+00; + COFD[4294] = -4.34494805E-01; + COFD[4295] = 1.86091155E-02; + COFD[4296] = -2.17999903E+01; + COFD[4297] = 5.61202855E+00; + COFD[4298] = -4.90777439E-01; + COFD[4299] = 2.03701468E-02; + COFD[4300] = -2.02204980E+01; + COFD[4301] = 5.09186391E+00; + COFD[4302] = -4.39819996E-01; + COFD[4303] = 1.88182487E-02; + COFD[4304] = -2.02292265E+01; + COFD[4305] = 5.09186391E+00; + COFD[4306] = -4.39819996E-01; + COFD[4307] = 1.88182487E-02; + COFD[4308] = -2.02268834E+01; + COFD[4309] = 5.15331904E+00; + COFD[4310] = -4.46356672E-01; + COFD[4311] = 1.90433569E-02; + COFD[4312] = -2.18197243E+01; + COFD[4313] = 5.58698512E+00; + COFD[4314] = -4.90694079E-01; + COFD[4315] = 2.04908488E-02; + COFD[4316] = -2.18147284E+01; + COFD[4317] = 5.58698512E+00; + COFD[4318] = -4.90694079E-01; + COFD[4319] = 2.04908488E-02; + COFD[4320] = -2.02166492E+01; + COFD[4321] = 5.15331904E+00; + COFD[4322] = -4.46356672E-01; + COFD[4323] = 1.90433569E-02; + COFD[4324] = -2.14475649E+01; + COFD[4325] = 5.32064919E+00; + COFD[4326] = -4.34921818E-01; + COFD[4327] = 1.72425743E-02; + COFD[4328] = -2.21205798E+01; + COFD[4329] = 5.61086726E+00; + COFD[4330] = -4.91417868E-01; + COFD[4331] = 2.04289807E-02; + COFD[4332] = -2.21233224E+01; + COFD[4333] = 5.61086726E+00; + COFD[4334] = -4.91417868E-01; + COFD[4335] = 2.04289807E-02; + COFD[4336] = -2.20640963E+01; + COFD[4337] = 5.61086726E+00; + COFD[4338] = -4.91417868E-01; + COFD[4339] = 2.04289807E-02; + COFD[4340] = -2.18245385E+01; + COFD[4341] = 5.58698512E+00; + COFD[4342] = -4.90694079E-01; + COFD[4343] = 2.04908488E-02; + COFD[4344] = -1.79666366E+01; + COFD[4345] = 4.46405820E+00; + COFD[4346] = -3.64745144E-01; + COFD[4347] = 1.58200787E-02; + COFD[4348] = -2.11137899E+01; + COFD[4349] = 5.31818151E+00; + COFD[4350] = -4.65330172E-01; + COFD[4351] = 1.97699771E-02; + COFD[4352] = -2.11089834E+01; + COFD[4353] = 5.31818151E+00; + COFD[4354] = -4.65330172E-01; + COFD[4355] = 1.97699771E-02; + COFD[4356] = -2.18536725E+01; + COFD[4357] = 5.58518029E+00; + COFD[4358] = -4.80604660E-01; + COFD[4359] = 1.96614919E-02; + COFD[4360] = -2.00178345E+01; + COFD[4361] = 5.01554582E+00; + COFD[4362] = -4.30861205E-01; + COFD[4363] = 1.84671151E-02; + COFD[4364] = -2.18026275E+01; + COFD[4365] = 5.33243874E+00; + COFD[4366] = -4.45222485E-01; + COFD[4367] = 1.80273045E-02; + COFD[4368] = -2.11089834E+01; + COFD[4369] = 5.31818151E+00; + COFD[4370] = -4.65330172E-01; + COFD[4371] = 1.97699771E-02; + COFD[4372] = -2.09862346E+01; + COFD[4373] = 5.33564377E+00; + COFD[4374] = -4.67334106E-01; + COFD[4375] = 1.98466314E-02; + COFD[4376] = -2.19213548E+01; + COFD[4377] = 5.30132718E+00; + COFD[4378] = -4.28371441E-01; + COFD[4379] = 1.68039340E-02; + COFD[4380] = -2.19670528E+01; + COFD[4381] = 5.30132718E+00; + COFD[4382] = -4.28371441E-01; + COFD[4383] = 1.68039340E-02; + COFD[4384] = -2.22591240E+01; + COFD[4385] = 5.60394688E+00; + COFD[4386] = -4.91220672E-01; + COFD[4387] = 2.04477347E-02; + COFD[4388] = -2.18141602E+01; + COFD[4389] = 5.25099832E+00; + COFD[4390] = -4.25827627E-01; + COFD[4391] = 1.68432437E-02; + COFD[4392] = -1.07694533E+01; + COFD[4393] = 2.07030489E+00; + COFD[4394] = -5.66426490E-02; + COFD[4395] = 2.56188013E-03; + COFD[4396] = -1.85420977E+01; + COFD[4397] = 5.10553331E+00; + COFD[4398] = -4.41405449E-01; + COFD[4399] = 1.88795203E-02; + COFD[4400] = -1.96935705E+01; + COFD[4401] = 5.59893897E+00; + COFD[4402] = -4.91657176E-01; + COFD[4403] = 2.05097157E-02; + COFD[4404] = -1.85670885E+01; + COFD[4405] = 4.78229526E+00; + COFD[4406] = -4.03141593E-01; + COFD[4407] = 1.73673733E-02; + COFD[4408] = -2.08513627E+01; + COFD[4409] = 5.47740973E+00; + COFD[4410] = -4.75672471E-01; + COFD[4411] = 1.98051777E-02; + COFD[4412] = -2.12083409E+01; + COFD[4413] = 5.49659015E+00; + COFD[4414] = -4.71038169E-01; + COFD[4415] = 1.93225292E-02; + COFD[4416] = -2.16625502E+01; + COFD[4417] = 5.58487889E+00; + COFD[4418] = -4.81510208E-01; + COFD[4419] = 1.97381585E-02; + COFD[4420] = -1.59734961E+01; + COFD[4421] = 3.65004442E+00; + COFD[4422] = -2.62220379E-01; + COFD[4423] = 1.14980829E-02; + COFD[4424] = -1.70442805E+01; + COFD[4425] = 4.03883518E+00; + COFD[4426] = -3.12312486E-01; + COFD[4427] = 1.36574727E-02; + COFD[4428] = -2.02164644E+01; + COFD[4429] = 4.66748296E+00; + COFD[4430] = -3.25074745E-01; + COFD[4431] = 1.14754677E-02; + COFD[4432] = -2.12382096E+01; + COFD[4433] = 5.25121052E+00; + COFD[4434] = -4.20604314E-01; + COFD[4435] = 1.63975725E-02; + COFD[4436] = -2.08200949E+01; + COFD[4437] = 5.44402926E+00; + COFD[4438] = -4.73751814E-01; + COFD[4439] = 1.98178452E-02; + COFD[4440] = -1.49811718E+01; + COFD[4441] = 3.45508557E+00; + COFD[4442] = -2.37640384E-01; + COFD[4443] = 1.04621868E-02; + COFD[4444] = -2.03720769E+01; + COFD[4445] = 5.15201336E+00; + COFD[4446] = -4.45188643E-01; + COFD[4447] = 1.89512543E-02; + COFD[4448] = -2.04867020E+01; + COFD[4449] = 5.16914427E+00; + COFD[4450] = -4.45769172E-01; + COFD[4451] = 1.89097992E-02; + COFD[4452] = -1.49322020E+01; + COFD[4453] = 3.44514533E+00; + COFD[4454] = -2.36376839E-01; + COFD[4455] = 1.04085476E-02; + COFD[4456] = -1.47073821E+01; + COFD[4457] = 3.28944369E+00; + COFD[4458] = -2.16061601E-01; + COFD[4459] = 9.52335607E-03; + COFD[4460] = -1.80569647E+01; + COFD[4461] = 4.43165152E+00; + COFD[4462] = -3.61190907E-01; + COFD[4463] = 1.56955343E-02; + COFD[4464] = -1.72155164E+01; + COFD[4465] = 4.13871561E+00; + COFD[4466] = -3.24841829E-01; + COFD[4467] = 1.41844438E-02; + COFD[4468] = -1.66524754E+01; + COFD[4469] = 3.90705478E+00; + COFD[4470] = -2.95335365E-01; + COFD[4471] = 1.29246736E-02; + COFD[4472] = -1.50700688E+01; + COFD[4473] = 3.28944369E+00; + COFD[4474] = -2.16061601E-01; + COFD[4475] = 9.52335607E-03; + COFD[4476] = -1.91990199E+01; + COFD[4477] = 4.76392621E+00; + COFD[4478] = -4.00981139E-01; + COFD[4479] = 1.72827297E-02; + COFD[4480] = -1.50786739E+01; + COFD[4481] = 3.28944369E+00; + COFD[4482] = -2.16061601E-01; + COFD[4483] = 9.52335607E-03; + COFD[4484] = -1.86009552E+01; + COFD[4485] = 4.57319188E+00; + COFD[4486] = -3.77933244E-01; + COFD[4487] = 1.63519311E-02; + COFD[4488] = -1.88172570E+01; + COFD[4489] = 4.61688860E+00; + COFD[4490] = -3.83393972E-01; + COFD[4491] = 1.65802758E-02; + COFD[4492] = -1.93428869E+01; + COFD[4493] = 4.81988317E+00; + COFD[4494] = -4.07525037E-01; + COFD[4495] = 1.75375300E-02; + COFD[4496] = -1.59905537E+01; + COFD[4497] = 3.65193013E+00; + COFD[4498] = -2.62438866E-01; + COFD[4499] = 1.15064399E-02; + COFD[4500] = -1.72020052E+01; + COFD[4501] = 4.15546817E+00; + COFD[4502] = -3.26855150E-01; + COFD[4503] = 1.42649916E-02; + COFD[4504] = -1.72419558E+01; + COFD[4505] = 4.17261565E+00; + COFD[4506] = -3.28982865E-01; + COFD[4507] = 1.43534734E-02; + COFD[4508] = -2.14421741E+01; + COFD[4509] = 5.50968951E+00; + COFD[4510] = -4.83370652E-01; + COFD[4511] = 2.02798340E-02; + COFD[4512] = -2.14462771E+01; + COFD[4513] = 5.50968951E+00; + COFD[4514] = -4.83370652E-01; + COFD[4515] = 2.02798340E-02; + COFD[4516] = -1.72185743E+01; + COFD[4517] = 4.17261565E+00; + COFD[4518] = -3.28982865E-01; + COFD[4519] = 1.43534734E-02; + COFD[4520] = -2.14224305E+01; + COFD[4521] = 5.54010695E+00; + COFD[4522] = -4.86437421E-01; + COFD[4523] = 2.03779949E-02; + COFD[4524] = -2.14310373E+01; + COFD[4525] = 5.54010695E+00; + COFD[4526] = -4.86437421E-01; + COFD[4527] = 2.03779949E-02; + COFD[4528] = -1.90830870E+01; + COFD[4529] = 4.79203814E+00; + COFD[4530] = -4.04267572E-01; + COFD[4531] = 1.74106078E-02; + COFD[4532] = -2.08540781E+01; + COFD[4533] = 5.33777847E+00; + COFD[4534] = -4.63800132E-01; + COFD[4535] = 1.95389214E-02; + COFD[4536] = -1.92000288E+01; + COFD[4537] = 4.79203814E+00; + COFD[4538] = -4.04267572E-01; + COFD[4539] = 1.74106078E-02; + COFD[4540] = -2.13584749E+01; + COFD[4541] = 5.50968951E+00; + COFD[4542] = -4.83370652E-01; + COFD[4543] = 2.02798340E-02; + COFD[4544] = -1.94464568E+01; + COFD[4545] = 4.83315784E+00; + COFD[4546] = -4.09077071E-01; + COFD[4547] = 1.75979892E-02; + COFD[4548] = -1.94550445E+01; + COFD[4549] = 4.83315784E+00; + COFD[4550] = -4.09077071E-01; + COFD[4551] = 1.75979892E-02; + COFD[4552] = -1.95286852E+01; + COFD[4553] = 4.92898268E+00; + COFD[4554] = -4.20596220E-01; + COFD[4555] = 1.80606145E-02; + COFD[4556] = -2.12116292E+01; + COFD[4557] = 5.41356423E+00; + COFD[4558] = -4.73319558E-01; + COFD[4559] = 1.99397365E-02; + COFD[4560] = -2.12067286E+01; + COFD[4561] = 5.41356423E+00; + COFD[4562] = -4.73319558E-01; + COFD[4563] = 1.99397365E-02; + COFD[4564] = -1.95186072E+01; + COFD[4565] = 4.92898268E+00; + COFD[4566] = -4.20596220E-01; + COFD[4567] = 1.80606145E-02; + COFD[4568] = -2.08540781E+01; + COFD[4569] = 5.33777847E+00; + COFD[4570] = -4.63800132E-01; + COFD[4571] = 1.95389214E-02; + COFD[4572] = -2.16168439E+01; + COFD[4573] = 5.48245001E+00; + COFD[4574] = -4.80403667E-01; + COFD[4575] = 2.01736082E-02; + COFD[4576] = -2.16195266E+01; + COFD[4577] = 5.48245001E+00; + COFD[4578] = -4.80403667E-01; + COFD[4579] = 2.01736082E-02; + COFD[4580] = -2.15615257E+01; + COFD[4581] = 5.48245001E+00; + COFD[4582] = -4.80403667E-01; + COFD[4583] = 2.01736082E-02; + COFD[4584] = -2.12163508E+01; + COFD[4585] = 5.41356423E+00; + COFD[4586] = -4.73319558E-01; + COFD[4587] = 1.99397365E-02; + COFD[4588] = -1.72535993E+01; + COFD[4589] = 4.22325484E+00; + COFD[4590] = -3.35279630E-01; + COFD[4591] = 1.46155363E-02; + COFD[4592] = -2.04163536E+01; + COFD[4593] = 5.09726680E+00; + COFD[4594] = -4.40446041E-01; + COFD[4595] = 1.88424100E-02; + COFD[4596] = -2.04116396E+01; + COFD[4597] = 5.09726680E+00; + COFD[4598] = -4.40446041E-01; + COFD[4599] = 1.88424100E-02; + COFD[4600] = -2.16965505E+01; + COFD[4601] = 5.60816322E+00; + COFD[4602] = -4.91342452E-01; + COFD[4603] = 2.04363876E-02; + COFD[4604] = -1.92590206E+01; + COFD[4605] = 4.76392621E+00; + COFD[4606] = -4.00981139E-01; + COFD[4607] = 1.72827297E-02; + COFD[4608] = -2.18013703E+01; + COFD[4609] = 5.47602075E+00; + COFD[4610] = -4.78596419E-01; + COFD[4611] = 2.00559847E-02; + COFD[4612] = -2.04116396E+01; + COFD[4613] = 5.09726680E+00; + COFD[4614] = -4.40446041E-01; + COFD[4615] = 1.88424100E-02; + COFD[4616] = -2.02845588E+01; + COFD[4617] = 5.11404952E+00; + COFD[4618] = -4.42391195E-01; + COFD[4619] = 1.89175245E-02; + COFD[4620] = -2.13686066E+01; + COFD[4621] = 5.35983302E+00; + COFD[4622] = -4.65465610E-01; + COFD[4623] = 1.95633614E-02; + COFD[4624] = -2.14131947E+01; + COFD[4625] = 5.35983302E+00; + COFD[4626] = -4.65465610E-01; + COFD[4627] = 1.95633614E-02; + COFD[4628] = -2.17071751E+01; + COFD[4629] = 5.45484761E+00; + COFD[4630] = -4.77340385E-01; + COFD[4631] = 2.00611190E-02; + COFD[4632] = -2.16666585E+01; + COFD[4633] = 5.41919311E+00; + COFD[4634] = -4.71779773E-01; + COFD[4635] = 1.97821944E-02; + COFD[4636] = -1.11838960E+01; + COFD[4637] = 2.24681765E+00; + COFD[4638] = -8.39282873E-02; + COFD[4639] = 3.95203265E-03; + COFD[4640] = -1.79173447E+01; + COFD[4641] = 4.86822204E+00; + COFD[4642] = -4.13144774E-01; + COFD[4643] = 1.77546968E-02; + COFD[4644] = -1.92212936E+01; + COFD[4645] = 5.43814635E+00; + COFD[4646] = -4.75453954E-01; + COFD[4647] = 1.99902571E-02; + COFD[4648] = -1.79853203E+01; + COFD[4649] = 4.55486964E+00; + COFD[4650] = -3.75692051E-01; + COFD[4651] = 1.62603909E-02; + COFD[4652] = -2.05871756E+01; + COFD[4653] = 5.40874848E+00; + COFD[4654] = -4.73021137E-01; + COFD[4655] = 1.99399542E-02; + COFD[4656] = -2.13230390E+01; + COFD[4657] = 5.58925703E+00; + COFD[4658] = -4.90911823E-01; + COFD[4659] = 2.04973238E-02; + COFD[4660] = -2.16181820E+01; + COFD[4661] = 5.60676911E+00; + COFD[4662] = -4.91288850E-01; + COFD[4663] = 2.04390159E-02; + COFD[4664] = -1.55423096E+01; + COFD[4665] = 3.47082589E+00; + COFD[4666] = -2.39625350E-01; + COFD[4667] = 1.05457807E-02; + COFD[4668] = -1.63644138E+01; + COFD[4669] = 3.75660317E+00; + COFD[4670] = -2.75657865E-01; + COFD[4671] = 1.20638560E-02; + COFD[4672] = -2.11555065E+01; + COFD[4673] = 5.11144731E+00; + COFD[4674] = -3.94226698E-01; + COFD[4675] = 1.49273394E-02; + COFD[4676] = -2.17230965E+01; + COFD[4677] = 5.50441495E+00; + COFD[4678] = -4.63402571E-01; + COFD[4679] = 1.86474591E-02; + COFD[4680] = -2.05678346E+01; + COFD[4681] = 5.37634919E+00; + COFD[4682] = -4.70693222E-01; + COFD[4683] = 1.99144603E-02; + COFD[4684] = -1.44794863E+01; + COFD[4685] = 3.24450689E+00; + COFD[4686] = -2.10570734E-01; + COFD[4687] = 9.30026771E-03; + COFD[4688] = -1.99404481E+01; + COFD[4689] = 4.99575645E+00; + COFD[4690] = -4.28498115E-01; + COFD[4691] = 1.83727383E-02; + COFD[4692] = -2.01470361E+01; + COFD[4693] = 5.05633659E+00; + COFD[4694] = -4.35651066E-01; + COFD[4695] = 1.86548337E-02; + COFD[4696] = -1.44576004E+01; + COFD[4697] = 3.24450689E+00; + COFD[4698] = -2.10570734E-01; + COFD[4699] = 9.30026771E-03; + COFD[4700] = -1.43640965E+01; + COFD[4701] = 3.14480429E+00; + COFD[4702] = -1.97906290E-01; + COFD[4703] = 8.76325718E-03; + COFD[4704] = -1.73716096E+01; + COFD[4705] = 4.16026157E+00; + COFD[4706] = -3.27449898E-01; + COFD[4707] = 1.42897170E-02; + COFD[4708] = -1.66524754E+01; + COFD[4709] = 3.90705478E+00; + COFD[4710] = -2.95335365E-01; + COFD[4711] = 1.29246736E-02; + COFD[4712] = -1.60255659E+01; + COFD[4713] = 3.64795923E+00; + COFD[4714] = -2.61984156E-01; + COFD[4715] = 1.14893124E-02; + COFD[4716] = -1.47292885E+01; + COFD[4717] = 3.14480429E+00; + COFD[4718] = -1.97906290E-01; + COFD[4719] = 8.76325718E-03; + COFD[4720] = -1.86181839E+01; + COFD[4721] = 4.53681554E+00; + COFD[4722] = -3.73517224E-01; + COFD[4723] = 1.61730724E-02; + COFD[4724] = -1.47381710E+01; + COFD[4725] = 3.14480429E+00; + COFD[4726] = -1.97906290E-01; + COFD[4727] = 8.76325718E-03; + COFD[4728] = -1.80298908E+01; + COFD[4729] = 4.34871946E+00; + COFD[4730] = -3.50542624E-01; + COFD[4731] = 1.52355319E-02; + COFD[4732] = -1.82194419E+01; + COFD[4733] = 4.38314454E+00; + COFD[4734] = -3.54844523E-01; + COFD[4735] = 1.54154407E-02; + COFD[4736] = -1.87952734E+01; + COFD[4737] = 4.60768689E+00; + COFD[4738] = -3.82235384E-01; + COFD[4739] = 1.65314065E-02; + COFD[4740] = -1.55605823E+01; + COFD[4741] = 3.47339631E+00; + COFD[4742] = -2.39946241E-01; + COFD[4743] = 1.05591452E-02; + COFD[4744] = -1.66437037E+01; + COFD[4745] = 3.92993514E+00; + COFD[4746] = -2.98305855E-01; + COFD[4747] = 1.30538105E-02; + COFD[4748] = -1.67097239E+01; + COFD[4749] = 3.95813366E+00; + COFD[4750] = -3.01970405E-01; + COFD[4751] = 1.32132947E-02; + COFD[4752] = -2.10503040E+01; + COFD[4753] = 5.37710408E+00; + COFD[4754] = -4.70743467E-01; + COFD[4755] = 1.99147079E-02; + COFD[4756] = -2.10545716E+01; + COFD[4757] = 5.37710408E+00; + COFD[4758] = -4.70743467E-01; + COFD[4759] = 1.99147079E-02; + COFD[4760] = -1.66858523E+01; + COFD[4761] = 3.95813366E+00; + COFD[4762] = -3.01970405E-01; + COFD[4763] = 1.32132947E-02; + COFD[4764] = -2.09924698E+01; + COFD[4765] = 5.39401640E+00; + COFD[4766] = -4.72026580E-01; + COFD[4767] = 1.99336592E-02; + COFD[4768] = -2.10013540E+01; + COFD[4769] = 5.39401640E+00; + COFD[4770] = -4.72026580E-01; + COFD[4771] = 1.99336592E-02; + COFD[4772] = -1.85142366E+01; + COFD[4773] = 4.57087115E+00; + COFD[4774] = -3.77646752E-01; + COFD[4775] = 1.63401140E-02; + COFD[4776] = -2.05238229E+01; + COFD[4777] = 5.23355494E+00; + COFD[4778] = -4.55249645E-01; + COFD[4779] = 1.93679438E-02; + COFD[4780] = -1.86353290E+01; + COFD[4781] = 4.57087115E+00; + COFD[4782] = -3.77646752E-01; + COFD[4783] = 1.63401140E-02; + COFD[4784] = -2.09635336E+01; + COFD[4785] = 5.37710408E+00; + COFD[4786] = -4.70743467E-01; + COFD[4787] = 1.99147079E-02; + COFD[4788] = -1.89161618E+01; + COFD[4789] = 4.63070324E+00; + COFD[4790] = -3.85129868E-01; + COFD[4791] = 1.66533788E-02; + COFD[4792] = -1.89250264E+01; + COFD[4793] = 4.63070324E+00; + COFD[4794] = -3.85129868E-01; + COFD[4795] = 1.66533788E-02; + COFD[4796] = -1.89618292E+01; + COFD[4797] = 4.71177194E+00; + COFD[4798] = -3.94794853E-01; + COFD[4799] = 1.70379589E-02; + COFD[4800] = -2.08618063E+01; + COFD[4801] = 5.29805436E+00; + COFD[4802] = -4.62913371E-01; + COFD[4803] = 1.96725621E-02; + COFD[4804] = -2.08567178E+01; + COFD[4805] = 5.29805436E+00; + COFD[4806] = -4.62913371E-01; + COFD[4807] = 1.96725621E-02; + COFD[4808] = -1.89514443E+01; + COFD[4809] = 4.71177194E+00; + COFD[4810] = -3.94794853E-01; + COFD[4811] = 1.70379589E-02; + COFD[4812] = -2.05238229E+01; + COFD[4813] = 5.23355494E+00; + COFD[4814] = -4.55249645E-01; + COFD[4815] = 1.93679438E-02; + COFD[4816] = -2.12617740E+01; + COFD[4817] = 5.36579389E+00; + COFD[4818] = -4.69951457E-01; + COFD[4819] = 1.99077670E-02; + COFD[4820] = -2.12645754E+01; + COFD[4821] = 5.36579389E+00; + COFD[4822] = -4.69951457E-01; + COFD[4823] = 1.99077670E-02; + COFD[4824] = -2.12041532E+01; + COFD[4825] = 5.36579389E+00; + COFD[4826] = -4.69951457E-01; + COFD[4827] = 1.99077670E-02; + COFD[4828] = -2.08667107E+01; + COFD[4829] = 5.29805436E+00; + COFD[4830] = -4.62913371E-01; + COFD[4831] = 1.96725621E-02; + COFD[4832] = -1.67503480E+01; + COFD[4833] = 4.01496916E+00; + COFD[4834] = -3.09274229E-01; + COFD[4835] = 1.35278248E-02; + COFD[4836] = -1.97978961E+01; + COFD[4837] = 4.86166514E+00; + COFD[4838] = -4.12343569E-01; + COFD[4839] = 1.77219429E-02; + COFD[4840] = -1.97929995E+01; + COFD[4841] = 4.86166514E+00; + COFD[4842] = -4.12343569E-01; + COFD[4843] = 1.77219429E-02; + COFD[4844] = -2.13445487E+01; + COFD[4845] = 5.49726595E+00; + COFD[4846] = -4.82018917E-01; + COFD[4847] = 2.02314792E-02; + COFD[4848] = -1.86806700E+01; + COFD[4849] = 4.53681554E+00; + COFD[4850] = -3.73517224E-01; + COFD[4851] = 1.61730724E-02; + COFD[4852] = -2.14831570E+01; + COFD[4853] = 5.37682114E+00; + COFD[4854] = -4.70724633E-01; + COFD[4855] = 1.99146149E-02; + COFD[4856] = -1.97929995E+01; + COFD[4857] = 4.86166514E+00; + COFD[4858] = -4.12343569E-01; + COFD[4859] = 1.77219429E-02; + COFD[4860] = -1.96821129E+01; + COFD[4861] = 4.88413521E+00; + COFD[4862] = -4.15095724E-01; + COFD[4863] = 1.78347632E-02; + COFD[4864] = -2.11311363E+01; + COFD[4865] = 5.29519642E+00; + COFD[4866] = -4.62567040E-01; + COFD[4867] = 1.96584652E-02; + COFD[4868] = -2.11779258E+01; + COFD[4869] = 5.29519642E+00; + COFD[4870] = -4.62567040E-01; + COFD[4871] = 1.96584652E-02; + COFD[4872] = -2.13902569E+01; + COFD[4873] = 5.35460336E+00; + COFD[4874] = -4.69165187E-01; + COFD[4875] = 1.99007637E-02; + COFD[4876] = -2.14417129E+01; + COFD[4877] = 5.35976511E+00; + COFD[4878] = -4.69577452E-01; + COFD[4879] = 1.99081970E-02; + COFD[4880] = -1.03759682E+01; + COFD[4881] = 1.87777533E+00; + COFD[4882] = -3.14206427E-02; + COFD[4883] = 1.46997952E-03; + COFD[4884] = -1.63218461E+01; + COFD[4885] = 4.26844419E+00; + COFD[4886] = -3.40796006E-01; + COFD[4887] = 1.48405346E-02; + COFD[4888] = -1.79068314E+01; + COFD[4889] = 4.98721218E+00; + COFD[4890] = -4.27483872E-01; + COFD[4891] = 1.83325111E-02; + COFD[4892] = -1.64209934E+01; + COFD[4893] = 3.96023477E+00; + COFD[4894] = -3.02243148E-01; + COFD[4895] = 1.32251567E-02; + COFD[4896] = -1.91613352E+01; + COFD[4897] = 4.92072113E+00; + COFD[4898] = -4.19607645E-01; + COFD[4899] = 1.80211316E-02; + COFD[4900] = -1.99932529E+01; + COFD[4901] = 5.15723744E+00; + COFD[4902] = -4.46634540E-01; + COFD[4903] = 1.90459077E-02; + COFD[4904] = -2.03899952E+01; + COFD[4905] = 5.22398863E+00; + COFD[4906] = -4.54139252E-01; + COFD[4907] = 1.93249704E-02; + COFD[4908] = -1.42736871E+01; + COFD[4909] = 2.97368882E+00; + COFD[4910] = -1.75780675E-01; + COFD[4911] = 7.80851005E-03; + COFD[4912] = -1.49908240E+01; + COFD[4913] = 3.22631691E+00; + COFD[4914] = -2.08309851E-01; + COFD[4915] = 9.20661731E-03; + COFD[4916] = -2.18658798E+01; + COFD[4917] = 5.58515440E+00; + COFD[4918] = -4.80422473E-01; + COFD[4919] = 1.96465210E-02; + COFD[4920] = -2.14191585E+01; + COFD[4921] = 5.53228364E+00; + COFD[4922] = -4.85666929E-01; + COFD[4923] = 2.03542709E-02; + COFD[4924] = -1.90052908E+01; + COFD[4925] = 4.82909392E+00; + COFD[4926] = -4.08610711E-01; + COFD[4927] = 1.75802236E-02; + COFD[4928] = -1.33940207E+01; + COFD[4929] = 2.80913567E+00; + COFD[4930] = -1.54536855E-01; + COFD[4931] = 6.89359313E-03; + COFD[4932] = -1.82368559E+01; + COFD[4933] = 4.37690225E+00; + COFD[4934] = -3.54062330E-01; + COFD[4935] = 1.53826315E-02; + COFD[4936] = -1.84423023E+01; + COFD[4937] = 4.44018708E+00; + COFD[4938] = -3.61866079E-01; + COFD[4939] = 1.57042940E-02; + COFD[4940] = -1.33728489E+01; + COFD[4941] = 2.80913567E+00; + COFD[4942] = -1.54536855E-01; + COFD[4943] = 6.89359313E-03; + COFD[4944] = -1.33310962E+01; + COFD[4945] = 2.73155251E+00; + COFD[4946] = -1.44594082E-01; + COFD[4947] = 6.46883252E-03; + COFD[4948] = -1.57560897E+01; + COFD[4949] = 3.53589065E+00; + COFD[4950] = -2.47899115E-01; + COFD[4951] = 1.08975333E-02; + COFD[4952] = -1.50700688E+01; + COFD[4953] = 3.28944369E+00; + COFD[4954] = -2.16061601E-01; + COFD[4955] = 9.52335607E-03; + COFD[4956] = -1.47292885E+01; + COFD[4957] = 3.14480429E+00; + COFD[4958] = -1.97906290E-01; + COFD[4959] = 8.76325718E-03; + COFD[4960] = -1.36817881E+01; + COFD[4961] = 2.73155251E+00; + COFD[4962] = -1.44594082E-01; + COFD[4963] = 6.46883252E-03; + COFD[4964] = -1.70173866E+01; + COFD[4965] = 3.93849401E+00; + COFD[4966] = -2.99416642E-01; + COFD[4967] = 1.31020815E-02; + COFD[4968] = -1.36902510E+01; + COFD[4969] = 2.73155251E+00; + COFD[4970] = -1.44594082E-01; + COFD[4971] = 6.46883252E-03; + COFD[4972] = -1.62947042E+01; + COFD[4973] = 3.68407693E+00; + COFD[4974] = -2.66228170E-01; + COFD[4975] = 1.16542305E-02; + COFD[4976] = -1.64893397E+01; + COFD[4977] = 3.72316581E+00; + COFD[4978] = -2.71276511E-01; + COFD[4979] = 1.18720331E-02; + COFD[4980] = -1.71841337E+01; + COFD[4981] = 4.00828594E+00; + COFD[4982] = -3.08414344E-01; + COFD[4983] = 1.34907430E-02; + COFD[4984] = -1.42898099E+01; + COFD[4985] = 2.97564184E+00; + COFD[4986] = -1.76025309E-01; + COFD[4987] = 7.81869993E-03; + COFD[4988] = -1.50476709E+01; + COFD[4989] = 3.30594991E+00; + COFD[4990] = -2.18182207E-01; + COFD[4991] = 9.61429447E-03; + COFD[4992] = -1.51054023E+01; + COFD[4993] = 3.33113524E+00; + COFD[4994] = -2.21479057E-01; + COFD[4995] = 9.75837737E-03; + COFD[4996] = -1.94682196E+01; + COFD[4997] = 4.83076737E+00; + COFD[4998] = -4.08802573E-01; + COFD[4999] = 1.75875241E-02; + COFD[5000] = -1.94722390E+01; + COFD[5001] = 4.83076737E+00; + COFD[5002] = -4.08802573E-01; + COFD[5003] = 1.75875241E-02; + COFD[5004] = -1.50822766E+01; + COFD[5005] = 3.33113524E+00; + COFD[5006] = -2.21479057E-01; + COFD[5007] = 9.75837737E-03; + COFD[5008] = -1.94610714E+01; + COFD[5009] = 4.86821670E+00; + COFD[5010] = -4.13144121E-01; + COFD[5011] = 1.77546701E-02; + COFD[5012] = -1.94695359E+01; + COFD[5013] = 4.86821670E+00; + COFD[5014] = -4.13144121E-01; + COFD[5015] = 1.77546701E-02; + COFD[5016] = -1.69272372E+01; + COFD[5017] = 3.97643927E+00; + COFD[5018] = -3.04329729E-01; + COFD[5019] = 1.33151803E-02; + COFD[5020] = -1.89290850E+01; + COFD[5021] = 4.67076124E+00; + COFD[5022] = -3.90022427E-01; + COFD[5023] = 1.68533953E-02; + COFD[5024] = -1.70420598E+01; + COFD[5025] = 3.97643927E+00; + COFD[5026] = -3.04329729E-01; + COFD[5027] = 1.33151803E-02; + COFD[5028] = -1.93860858E+01; + COFD[5029] = 4.83076737E+00; + COFD[5030] = -4.08802573E-01; + COFD[5031] = 1.75875241E-02; + COFD[5032] = -1.72936328E+01; + COFD[5033] = 4.02785315E+00; + COFD[5034] = -3.10927046E-01; + COFD[5035] = 1.35989016E-02; + COFD[5036] = -1.73020784E+01; + COFD[5037] = 4.02785315E+00; + COFD[5038] = -3.10927046E-01; + COFD[5039] = 1.35989016E-02; + COFD[5040] = -1.73454557E+01; + COFD[5041] = 4.11284248E+00; + COFD[5042] = -3.21656909E-01; + COFD[5043] = 1.40529629E-02; + COFD[5044] = -1.92114856E+01; + COFD[5045] = 4.71729964E+00; + COFD[5046] = -3.95432573E-01; + COFD[5047] = 1.70623691E-02; + COFD[5048] = -1.92066805E+01; + COFD[5049] = 4.71729964E+00; + COFD[5050] = -3.95432573E-01; + COFD[5051] = 1.70623691E-02; + COFD[5052] = -1.73355356E+01; + COFD[5053] = 4.11284248E+00; + COFD[5054] = -3.21656909E-01; + COFD[5055] = 1.40529629E-02; + COFD[5056] = -1.89290850E+01; + COFD[5057] = 4.67076124E+00; + COFD[5058] = -3.90022427E-01; + COFD[5059] = 1.68533953E-02; + COFD[5060] = -1.96378273E+01; + COFD[5061] = 4.80472875E+00; + COFD[5062] = -4.05752803E-01; + COFD[5063] = 1.74685236E-02; + COFD[5064] = -1.96404503E+01; + COFD[5065] = 4.80472875E+00; + COFD[5066] = -4.05752803E-01; + COFD[5067] = 1.74685236E-02; + COFD[5068] = -1.95836745E+01; + COFD[5069] = 4.80472875E+00; + COFD[5070] = -4.05752803E-01; + COFD[5071] = 1.74685236E-02; + COFD[5072] = -1.92161142E+01; + COFD[5073] = 4.71729964E+00; + COFD[5074] = -3.95432573E-01; + COFD[5075] = 1.70623691E-02; + COFD[5076] = -1.51587978E+01; + COFD[5077] = 3.39229020E+00; + COFD[5078] = -2.29520232E-01; + COFD[5079] = 1.01114311E-02; + COFD[5080] = -1.81487549E+01; + COFD[5081] = 4.26386503E+00; + COFD[5082] = -3.40241989E-01; + COFD[5083] = 1.48181739E-02; + COFD[5084] = -1.81441337E+01; + COFD[5085] = 4.26386503E+00; + COFD[5086] = -3.40241989E-01; + COFD[5087] = 1.48181739E-02; + COFD[5088] = -1.99801708E+01; + COFD[5089] = 5.04961455E+00; + COFD[5090] = -4.34856114E-01; + COFD[5091] = 1.86234058E-02; + COFD[5092] = -1.70761290E+01; + COFD[5093] = 3.93849401E+00; + COFD[5094] = -2.99416642E-01; + COFD[5095] = 1.31020815E-02; + COFD[5096] = -1.98817109E+01; + COFD[5097] = 4.83013901E+00; + COFD[5098] = -4.08730502E-01; + COFD[5099] = 1.75847804E-02; + COFD[5100] = -1.81441337E+01; + COFD[5101] = 4.26386503E+00; + COFD[5102] = -3.40241989E-01; + COFD[5103] = 1.48181739E-02; + COFD[5104] = -1.80208189E+01; + COFD[5105] = 4.27921269E+00; + COFD[5106] = -3.42096106E-01; + COFD[5107] = 1.48928971E-02; + COFD[5108] = -1.94704438E+01; + COFD[5109] = 4.71544617E+00; + COFD[5110] = -3.95218783E-01; + COFD[5111] = 1.70541876E-02; + COFD[5112] = -1.95139301E+01; + COFD[5113] = 4.71544617E+00; + COFD[5114] = -3.95218783E-01; + COFD[5115] = 1.70541876E-02; + COFD[5116] = -1.97317082E+01; + COFD[5117] = 4.78015594E+00; + COFD[5118] = -4.02894802E-01; + COFD[5119] = 1.73579202E-02; + COFD[5120] = -1.97900327E+01; + COFD[5121] = 4.78978529E+00; + COFD[5122] = -4.04005463E-01; + COFD[5123] = 1.74004587E-02; + COFD[5124] = -1.12551571E+01; + COFD[5125] = 2.16648411E+00; + COFD[5126] = -6.77696380E-02; + COFD[5127] = 2.98070365E-03; + COFD[5128] = -2.01809291E+01; + COFD[5129] = 5.55720056E+00; + COFD[5130] = -4.88107412E-01; + COFD[5131] = 2.04288041E-02; + COFD[5132] = -1.99138004E+01; + COFD[5133] = 5.41649974E+00; + COFD[5134] = -4.46473474E-01; + COFD[5135] = 1.76939343E-02; + COFD[5136] = -2.05160311E+01; + COFD[5137] = 5.36451003E+00; + COFD[5138] = -4.69860966E-01; + COFD[5139] = 1.99069334E-02; + COFD[5140] = -2.14908457E+01; + COFD[5141] = 5.46771236E+00; + COFD[5142] = -4.55756721E-01; + COFD[5143] = 1.82015761E-02; + COFD[5144] = -2.12462798E+01; + COFD[5145] = 5.22087094E+00; + COFD[5146] = -4.12454534E-01; + COFD[5147] = 1.58767631E-02; + COFD[5148] = -2.13140949E+01; + COFD[5149] = 5.12973467E+00; + COFD[5150] = -3.97227114E-01; + COFD[5151] = 1.50822846E-02; + COFD[5152] = -1.79862973E+01; + COFD[5153] = 4.31286117E+00; + COFD[5154] = -3.46078088E-01; + COFD[5155] = 1.50496019E-02; + COFD[5156] = -1.90306321E+01; + COFD[5157] = 4.66678974E+00; + COFD[5158] = -3.89543420E-01; + COFD[5159] = 1.68340781E-02; + COFD[5160] = -1.74551525E+01; + COFD[5161] = 3.19128617E+00; + COFD[5162] = -9.94106305E-02; + COFD[5163] = 3.78032236E-04; + COFD[5164] = -1.97989627E+01; + COFD[5165] = 4.32887037E+00; + COFD[5166] = -2.70838355E-01; + COFD[5167] = 8.72142144E-03; + COFD[5168] = -2.16217065E+01; + COFD[5169] = 5.50657794E+00; + COFD[5170] = -4.63927523E-01; + COFD[5171] = 1.86800112E-02; + COFD[5172] = -1.68995314E+01; + COFD[5173] = 4.09077642E+00; + COFD[5174] = -3.18894990E-01; + COFD[5175] = 1.39371445E-02; + COFD[5176] = -2.20789431E+01; + COFD[5177] = 5.60267051E+00; + COFD[5178] = -4.91340000E-01; + COFD[5179] = 2.04642297E-02; + COFD[5180] = -2.21720375E+01; + COFD[5181] = 5.61221127E+00; + COFD[5182] = -4.91042501E-01; + COFD[5183] = 2.03911567E-02; + COFD[5184] = -1.68755099E+01; + COFD[5185] = 4.09077642E+00; + COFD[5186] = -3.18894990E-01; + COFD[5187] = 1.39371445E-02; + COFD[5188] = -1.66326604E+01; + COFD[5189] = 3.93849401E+00; + COFD[5190] = -2.99416642E-01; + COFD[5191] = 1.31020815E-02; + COFD[5192] = -1.99565760E+01; + COFD[5193] = 5.01554582E+00; + COFD[5194] = -4.30861205E-01; + COFD[5195] = 1.84671151E-02; + COFD[5196] = -1.91990199E+01; + COFD[5197] = 4.76392621E+00; + COFD[5198] = -4.00981139E-01; + COFD[5199] = 1.72827297E-02; + COFD[5200] = -1.86181839E+01; + COFD[5201] = 4.53681554E+00; + COFD[5202] = -3.73517224E-01; + COFD[5203] = 1.61730724E-02; + COFD[5204] = -1.70173866E+01; + COFD[5205] = 3.93849401E+00; + COFD[5206] = -2.99416642E-01; + COFD[5207] = 1.31020815E-02; + COFD[5208] = -2.11920227E+01; + COFD[5209] = 5.35817304E+00; + COFD[5210] = -4.69455306E-01; + COFD[5211] = 1.99063292E-02; + COFD[5212] = -1.70276044E+01; + COFD[5213] = 3.93849401E+00; + COFD[5214] = -2.99416642E-01; + COFD[5215] = 1.31020815E-02; + COFD[5216] = -2.05726408E+01; + COFD[5217] = 5.17526774E+00; + COFD[5218] = -4.48472252E-01; + COFD[5219] = 1.91050891E-02; + COFD[5220] = -2.07572816E+01; + COFD[5221] = 5.20655416E+00; + COFD[5222] = -4.52109025E-01; + COFD[5223] = 1.92460992E-02; + COFD[5224] = -2.12668934E+01; + COFD[5225] = 5.38135645E+00; + COFD[5226] = -4.71058360E-01; + COFD[5227] = 1.99188046E-02; + COFD[5228] = -1.80071294E+01; + COFD[5229] = 4.31656593E+00; + COFD[5230] = -3.46539554E-01; + COFD[5231] = 1.50688196E-02; + COFD[5232] = -1.91509865E+01; + COFD[5233] = 4.78094221E+00; + COFD[5234] = -4.02985837E-01; + COFD[5235] = 1.73614221E-02; + COFD[5236] = -1.91970365E+01; + COFD[5237] = 4.80030220E+00; + COFD[5238] = -4.05235041E-01; + COFD[5239] = 1.74483531E-02; + COFD[5240] = -2.21296240E+01; + COFD[5241] = 5.50583166E+00; + COFD[5242] = -4.63753262E-01; + COFD[5243] = 1.86693462E-02; + COFD[5244] = -2.21347214E+01; + COFD[5245] = 5.50583166E+00; + COFD[5246] = -4.63753262E-01; + COFD[5247] = 1.86693462E-02; + COFD[5248] = -1.91709473E+01; + COFD[5249] = 4.80030220E+00; + COFD[5250] = -4.05235041E-01; + COFD[5251] = 1.74483531E-02; + COFD[5252] = -2.19965754E+01; + COFD[5253] = 5.49642957E+00; + COFD[5254] = -4.61132993E-01; + COFD[5255] = 1.85004773E-02; + COFD[5256] = -2.20067950E+01; + COFD[5257] = 5.49642957E+00; + COFD[5258] = -4.61132993E-01; + COFD[5259] = 1.85004773E-02; + COFD[5260] = -2.10271807E+01; + COFD[5261] = 5.37007354E+00; + COFD[5262] = -4.70253376E-01; + COFD[5263] = 1.99105715E-02; + COFD[5264] = -2.20875832E+01; + COFD[5265] = 5.58518321E+00; + COFD[5266] = -4.80534235E-01; + COFD[5267] = 1.96556393E-02; + COFD[5268] = -2.11686555E+01; + COFD[5269] = 5.37007354E+00; + COFD[5270] = -4.70253376E-01; + COFD[5271] = 1.99105715E-02; + COFD[5272] = -2.20276771E+01; + COFD[5273] = 5.50583166E+00; + COFD[5274] = -4.63753262E-01; + COFD[5275] = 1.86693462E-02; + COFD[5276] = -2.13305236E+01; + COFD[5277] = 5.38866843E+00; + COFD[5278] = -4.71613324E-01; + COFD[5279] = 1.99269979E-02; + COFD[5280] = -2.13407220E+01; + COFD[5281] = 5.38866843E+00; + COFD[5282] = -4.71613324E-01; + COFD[5283] = 1.99269979E-02; + COFD[5284] = -2.12708066E+01; + COFD[5285] = 5.41776122E+00; + COFD[5286] = -4.73415189E-01; + COFD[5287] = 1.99258042E-02; + COFD[5288] = -2.22769178E+01; + COFD[5289] = 5.57944619E+00; + COFD[5290] = -4.78032626E-01; + COFD[5291] = 1.94775370E-02; + COFD[5292] = -2.22708929E+01; + COFD[5293] = 5.57944619E+00; + COFD[5294] = -4.78032626E-01; + COFD[5295] = 1.94775370E-02; + COFD[5296] = -2.12589591E+01; + COFD[5297] = 5.41776122E+00; + COFD[5298] = -4.73415189E-01; + COFD[5299] = 1.99258042E-02; + COFD[5300] = -2.20875832E+01; + COFD[5301] = 5.58518321E+00; + COFD[5302] = -4.80534235E-01; + COFD[5303] = 1.96556393E-02; + COFD[5304] = -2.24013609E+01; + COFD[5305] = 5.52133690E+00; + COFD[5306] = -4.66887398E-01; + COFD[5307] = 1.88502200E-02; + COFD[5308] = -2.24047739E+01; + COFD[5309] = 5.52133690E+00; + COFD[5310] = -4.66887398E-01; + COFD[5311] = 1.88502200E-02; + COFD[5312] = -2.23320349E+01; + COFD[5313] = 5.52133690E+00; + COFD[5314] = -4.66887398E-01; + COFD[5315] = 1.88502200E-02; + COFD[5316] = -2.22827355E+01; + COFD[5317] = 5.57944619E+00; + COFD[5318] = -4.78032626E-01; + COFD[5319] = 1.94775370E-02; + COFD[5320] = -1.92700075E+01; + COFD[5321] = 4.84335373E+00; + COFD[5322] = -4.10212751E-01; + COFD[5323] = 1.76395874E-02; + COFD[5324] = -2.21112333E+01; + COFD[5325] = 5.55435826E+00; + COFD[5326] = -4.87860946E-01; + COFD[5327] = 2.04229594E-02; + COFD[5328] = -2.21054244E+01; + COFD[5329] = 5.55435826E+00; + COFD[5330] = -4.87860946E-01; + COFD[5331] = 2.04229594E-02; + COFD[5332] = -2.18209319E+01; + COFD[5333] = 5.36691865E+00; + COFD[5334] = -4.37522912E-01; + COFD[5335] = 1.72059807E-02; + COFD[5336] = -2.12671285E+01; + COFD[5337] = 5.35817304E+00; + COFD[5338] = -4.69455306E-01; + COFD[5339] = 1.99063292E-02; + COFD[5340] = -2.25664745E+01; + COFD[5341] = 5.50611247E+00; + COFD[5342] = -4.63818725E-01; + COFD[5343] = 1.86733502E-02; + COFD[5344] = -2.21054244E+01; + COFD[5345] = 5.55435826E+00; + COFD[5346] = -4.87860946E-01; + COFD[5347] = 2.04229594E-02; + COFD[5348] = -2.19724020E+01; + COFD[5349] = 5.56376800E+00; + COFD[5350] = -4.88663573E-01; + COFD[5351] = 2.04411803E-02; + COFD[5352] = -2.25676121E+01; + COFD[5353] = 5.58001413E+00; + COFD[5354] = -4.78183172E-01; + COFD[5355] = 1.94871235E-02; + COFD[5356] = -2.26261173E+01; + COFD[5357] = 5.58001413E+00; + COFD[5358] = -4.78183172E-01; + COFD[5359] = 1.94871235E-02; + COFD[5360] = -2.25953690E+01; + COFD[5361] = 5.53894886E+00; + COFD[5362] = -4.70265379E-01; + COFD[5363] = 1.90403601E-02; + COFD[5364] = -2.26258344E+01; + COFD[5365] = 5.53161375E+00; + COFD[5366] = -4.68869738E-01; + COFD[5367] = 1.89621027E-02; + COFD[5368] = -1.03780065E+01; + COFD[5369] = 1.87777533E+00; + COFD[5370] = -3.14206427E-02; + COFD[5371] = 1.46997952E-03; + COFD[5372] = -1.63229374E+01; + COFD[5373] = 4.26844419E+00; + COFD[5374] = -3.40796006E-01; + COFD[5375] = 1.48405346E-02; + COFD[5376] = -1.79073951E+01; + COFD[5377] = 4.98721218E+00; + COFD[5378] = -4.27483872E-01; + COFD[5379] = 1.83325111E-02; + COFD[5380] = -1.64269935E+01; + COFD[5381] = 3.96023477E+00; + COFD[5382] = -3.02243148E-01; + COFD[5383] = 1.32251567E-02; + COFD[5384] = -1.91675751E+01; + COFD[5385] = 4.92072113E+00; + COFD[5386] = -4.19607645E-01; + COFD[5387] = 1.80211316E-02; + COFD[5388] = -1.99997224E+01; + COFD[5389] = 5.15723744E+00; + COFD[5390] = -4.46634540E-01; + COFD[5391] = 1.90459077E-02; + COFD[5392] = -2.03988744E+01; + COFD[5393] = 5.22398863E+00; + COFD[5394] = -4.54139252E-01; + COFD[5395] = 1.93249704E-02; + COFD[5396] = -1.42819991E+01; + COFD[5397] = 2.97368882E+00; + COFD[5398] = -1.75780675E-01; + COFD[5399] = 7.80851005E-03; + COFD[5400] = -1.50006410E+01; + COFD[5401] = 3.22631691E+00; + COFD[5402] = -2.08309851E-01; + COFD[5403] = 9.20661731E-03; + COFD[5404] = -2.18750190E+01; + COFD[5405] = 5.58515440E+00; + COFD[5406] = -4.80422473E-01; + COFD[5407] = 1.96465210E-02; + COFD[5408] = -2.14281698E+01; + COFD[5409] = 5.53228364E+00; + COFD[5410] = -4.85666929E-01; + COFD[5411] = 2.03542709E-02; + COFD[5412] = -1.90115363E+01; + COFD[5413] = 4.82909392E+00; + COFD[5414] = -4.08610711E-01; + COFD[5415] = 1.75802236E-02; + COFD[5416] = -1.34000266E+01; + COFD[5417] = 2.80913567E+00; + COFD[5418] = -1.54536855E-01; + COFD[5419] = 6.89359313E-03; + COFD[5420] = -1.82472544E+01; + COFD[5421] = 4.37690225E+00; + COFD[5422] = -3.54062330E-01; + COFD[5423] = 1.53826315E-02; + COFD[5424] = -1.84527887E+01; + COFD[5425] = 4.44018708E+00; + COFD[5426] = -3.61866079E-01; + COFD[5427] = 1.57042940E-02; + COFD[5428] = -1.33786043E+01; + COFD[5429] = 2.80913567E+00; + COFD[5430] = -1.54536855E-01; + COFD[5431] = 6.89359313E-03; + COFD[5432] = -1.33365897E+01; + COFD[5433] = 2.73155251E+00; + COFD[5434] = -1.44594082E-01; + COFD[5435] = 6.46883252E-03; + COFD[5436] = -1.57648358E+01; + COFD[5437] = 3.53589065E+00; + COFD[5438] = -2.47899115E-01; + COFD[5439] = 1.08975333E-02; + COFD[5440] = -1.50786739E+01; + COFD[5441] = 3.28944369E+00; + COFD[5442] = -2.16061601E-01; + COFD[5443] = 9.52335607E-03; + COFD[5444] = -1.47381710E+01; + COFD[5445] = 3.14480429E+00; + COFD[5446] = -1.97906290E-01; + COFD[5447] = 8.76325718E-03; + COFD[5448] = -1.36902510E+01; + COFD[5449] = 2.73155251E+00; + COFD[5450] = -1.44594082E-01; + COFD[5451] = 6.46883252E-03; + COFD[5452] = -1.70276044E+01; + COFD[5453] = 3.93849401E+00; + COFD[5454] = -2.99416642E-01; + COFD[5455] = 1.31020815E-02; + COFD[5456] = -1.36988595E+01; + COFD[5457] = 2.73155251E+00; + COFD[5458] = -1.44594082E-01; + COFD[5459] = 6.46883252E-03; + COFD[5460] = -1.63034536E+01; + COFD[5461] = 3.68407693E+00; + COFD[5462] = -2.66228170E-01; + COFD[5463] = 1.16542305E-02; + COFD[5464] = -1.64982254E+01; + COFD[5465] = 3.72316581E+00; + COFD[5466] = -2.71276511E-01; + COFD[5467] = 1.18720331E-02; + COFD[5468] = -1.71943511E+01; + COFD[5469] = 4.00828594E+00; + COFD[5470] = -3.08414344E-01; + COFD[5471] = 1.34907430E-02; + COFD[5472] = -1.42981213E+01; + COFD[5473] = 2.97564184E+00; + COFD[5474] = -1.76025309E-01; + COFD[5475] = 7.81869993E-03; + COFD[5476] = -1.50536817E+01; + COFD[5477] = 3.30594991E+00; + COFD[5478] = -2.18182207E-01; + COFD[5479] = 9.61429447E-03; + COFD[5480] = -1.51111629E+01; + COFD[5481] = 3.33113524E+00; + COFD[5482] = -2.21479057E-01; + COFD[5483] = 9.75837737E-03; + COFD[5484] = -1.94787077E+01; + COFD[5485] = 4.83076737E+00; + COFD[5486] = -4.08802573E-01; + COFD[5487] = 1.75875241E-02; + COFD[5488] = -1.94828127E+01; + COFD[5489] = 4.83076737E+00; + COFD[5490] = -4.08802573E-01; + COFD[5491] = 1.75875241E-02; + COFD[5492] = -1.50877753E+01; + COFD[5493] = 3.33113524E+00; + COFD[5494] = -2.21479057E-01; + COFD[5495] = 9.75837737E-03; + COFD[5496] = -1.94695336E+01; + COFD[5497] = 4.86821670E+00; + COFD[5498] = -4.13144121E-01; + COFD[5499] = 1.77546701E-02; + COFD[5500] = -1.94781439E+01; + COFD[5501] = 4.86821670E+00; + COFD[5502] = -4.13144121E-01; + COFD[5503] = 1.77546701E-02; + COFD[5504] = -1.69355553E+01; + COFD[5505] = 3.97643927E+00; + COFD[5506] = -3.04329729E-01; + COFD[5507] = 1.33151803E-02; + COFD[5508] = -1.89378338E+01; + COFD[5509] = 4.67076124E+00; + COFD[5510] = -3.90022427E-01; + COFD[5511] = 1.68533953E-02; + COFD[5512] = -1.70525479E+01; + COFD[5513] = 3.97643927E+00; + COFD[5514] = -3.04329729E-01; + COFD[5515] = 1.33151803E-02; + COFD[5516] = -1.93949709E+01; + COFD[5517] = 4.83076737E+00; + COFD[5518] = -4.08802573E-01; + COFD[5519] = 1.75875241E-02; + COFD[5520] = -1.73021015E+01; + COFD[5521] = 4.02785315E+00; + COFD[5522] = -3.10927046E-01; + COFD[5523] = 1.35989016E-02; + COFD[5524] = -1.73106926E+01; + COFD[5525] = 4.02785315E+00; + COFD[5526] = -3.10927046E-01; + COFD[5527] = 1.35989016E-02; + COFD[5528] = -1.73536179E+01; + COFD[5529] = 4.11284248E+00; + COFD[5530] = -3.21656909E-01; + COFD[5531] = 1.40529629E-02; + COFD[5532] = -1.92216119E+01; + COFD[5533] = 4.71729964E+00; + COFD[5534] = -3.95432573E-01; + COFD[5535] = 1.70623691E-02; + COFD[5536] = -1.92167090E+01; + COFD[5537] = 4.71729964E+00; + COFD[5538] = -3.95432573E-01; + COFD[5539] = 1.70623691E-02; + COFD[5540] = -1.73435361E+01; + COFD[5541] = 4.11284248E+00; + COFD[5542] = -3.21656909E-01; + COFD[5543] = 1.40529629E-02; + COFD[5544] = -1.89378338E+01; + COFD[5545] = 4.67076124E+00; + COFD[5546] = -3.90022427E-01; + COFD[5547] = 1.68533953E-02; + COFD[5548] = -1.96493348E+01; + COFD[5549] = 4.80472875E+00; + COFD[5550] = -4.05752803E-01; + COFD[5551] = 1.74685236E-02; + COFD[5552] = -1.96520190E+01; + COFD[5553] = 4.80472875E+00; + COFD[5554] = -4.05752803E-01; + COFD[5555] = 1.74685236E-02; + COFD[5556] = -1.95939886E+01; + COFD[5557] = 4.80472875E+00; + COFD[5558] = -4.05752803E-01; + COFD[5559] = 1.74685236E-02; + COFD[5560] = -1.92263357E+01; + COFD[5561] = 4.71729964E+00; + COFD[5562] = -3.95432573E-01; + COFD[5563] = 1.70623691E-02; + COFD[5564] = -1.51687256E+01; + COFD[5565] = 3.39229020E+00; + COFD[5566] = -2.29520232E-01; + COFD[5567] = 1.01114311E-02; + COFD[5568] = -1.81589805E+01; + COFD[5569] = 4.26386503E+00; + COFD[5570] = -3.40241989E-01; + COFD[5571] = 1.48181739E-02; + COFD[5572] = -1.81542642E+01; + COFD[5573] = 4.26386503E+00; + COFD[5574] = -3.40241989E-01; + COFD[5575] = 1.48181739E-02; + COFD[5576] = -1.99884858E+01; + COFD[5577] = 5.04961455E+00; + COFD[5578] = -4.34856114E-01; + COFD[5579] = 1.86234058E-02; + COFD[5580] = -1.70876353E+01; + COFD[5581] = 3.93849401E+00; + COFD[5582] = -2.99416642E-01; + COFD[5583] = 1.31020815E-02; + COFD[5584] = -1.98939645E+01; + COFD[5585] = 4.83013901E+00; + COFD[5586] = -4.08730502E-01; + COFD[5587] = 1.75847804E-02; + COFD[5588] = -1.81542642E+01; + COFD[5589] = 4.26386503E+00; + COFD[5590] = -3.40241989E-01; + COFD[5591] = 1.48181739E-02; + COFD[5592] = -1.80308517E+01; + COFD[5593] = 4.27921269E+00; + COFD[5594] = -3.42096106E-01; + COFD[5595] = 1.48928971E-02; + COFD[5596] = -1.94826974E+01; + COFD[5597] = 4.71544617E+00; + COFD[5598] = -3.95218783E-01; + COFD[5599] = 1.70541876E-02; + COFD[5600] = -1.95273121E+01; + COFD[5601] = 4.71544617E+00; + COFD[5602] = -3.95218783E-01; + COFD[5603] = 1.70541876E-02; + COFD[5604] = -1.97438670E+01; + COFD[5605] = 4.78015594E+00; + COFD[5606] = -4.02894802E-01; + COFD[5607] = 1.73579202E-02; + COFD[5608] = -1.98028902E+01; + COFD[5609] = 4.78978529E+00; + COFD[5610] = -4.04005463E-01; + COFD[5611] = 1.74004587E-02; + COFD[5612] = -1.09371965E+01; + COFD[5613] = 2.03619097E+00; + COFD[5614] = -4.95130644E-02; + COFD[5615] = 2.12669034E-03; + COFD[5616] = -1.97348521E+01; + COFD[5617] = 5.41486066E+00; + COFD[5618] = -4.73395003E-01; + COFD[5619] = 1.99392596E-02; + COFD[5620] = -2.00531682E+01; + COFD[5621] = 5.52838221E+00; + COFD[5622] = -4.68250677E-01; + COFD[5623] = 1.89272755E-02; + COFD[5624] = -1.99676147E+01; + COFD[5625] = 5.19263409E+00; + COFD[5626] = -4.50477147E-01; + COFD[5627] = 1.91821775E-02; + COFD[5628] = -2.15540332E+01; + COFD[5629] = 5.56890248E+00; + COFD[5630] = -4.75938808E-01; + COFD[5631] = 1.93576793E-02; + COFD[5632] = -2.14998255E+01; + COFD[5633] = 5.40589161E+00; + COFD[5634] = -4.44491768E-01; + COFD[5635] = 1.75839507E-02; + COFD[5636] = -2.15956965E+01; + COFD[5637] = 5.33738061E+00; + COFD[5638] = -4.32462315E-01; + COFD[5639] = 1.69378545E-02; + COFD[5640] = -1.74591805E+01; + COFD[5641] = 4.14502418E+00; + COFD[5642] = -3.25561253E-01; + COFD[5643] = 1.42112953E-02; + COFD[5644] = -1.83980389E+01; + COFD[5645] = 4.46575801E+00; + COFD[5646] = -3.64946718E-01; + COFD[5647] = 1.58280304E-02; + COFD[5648] = -1.85276319E+01; + COFD[5649] = 3.72925828E+00; + COFD[5650] = -1.79678057E-01; + COFD[5651] = 4.25457198E-03; + COFD[5652] = -2.04649100E+01; + COFD[5653] = 4.69995544E+00; + COFD[5654] = -3.28739373E-01; + COFD[5655] = 1.16114409E-02; + COFD[5656] = -2.16335876E+01; + COFD[5657] = 5.58518186E+00; + COFD[5658] = -4.80813479E-01; + COFD[5659] = 1.96787936E-02; + COFD[5660] = -1.63128378E+01; + COFD[5661] = 3.88250968E+00; + COFD[5662] = -2.92155848E-01; + COFD[5663] = 1.27867850E-02; + COFD[5664] = -2.16384672E+01; + COFD[5665] = 5.50267156E+00; + COFD[5666] = -4.82603324E-01; + COFD[5667] = 2.02521765E-02; + COFD[5668] = -2.18166749E+01; + COFD[5669] = 5.54815127E+00; + COFD[5670] = -4.87248851E-01; + COFD[5671] = 2.04040308E-02; + COFD[5672] = -1.62911759E+01; + COFD[5673] = 3.88250968E+00; + COFD[5674] = -2.92155848E-01; + COFD[5675] = 1.27867850E-02; + COFD[5676] = -1.59400181E+01; + COFD[5677] = 3.68407693E+00; + COFD[5678] = -2.66228170E-01; + COFD[5679] = 1.16542305E-02; + COFD[5680] = -1.93302833E+01; + COFD[5681] = 4.81773195E+00; + COFD[5682] = -4.07272994E-01; + COFD[5683] = 1.75276965E-02; + COFD[5684] = -1.86009552E+01; + COFD[5685] = 4.57319188E+00; + COFD[5686] = -3.77933244E-01; + COFD[5687] = 1.63519311E-02; + COFD[5688] = -1.80298908E+01; + COFD[5689] = 4.34871946E+00; + COFD[5690] = -3.50542624E-01; + COFD[5691] = 1.52355319E-02; + COFD[5692] = -1.62947042E+01; + COFD[5693] = 3.68407693E+00; + COFD[5694] = -2.66228170E-01; + COFD[5695] = 1.16542305E-02; + COFD[5696] = -2.05726408E+01; + COFD[5697] = 5.17526774E+00; + COFD[5698] = -4.48472252E-01; + COFD[5699] = 1.91050891E-02; + COFD[5700] = -1.63034536E+01; + COFD[5701] = 3.68407693E+00; + COFD[5702] = -2.66228170E-01; + COFD[5703] = 1.16542305E-02; + COFD[5704] = -2.00640240E+01; + COFD[5705] = 5.03042083E+00; + COFD[5706] = -4.32596342E-01; + COFD[5707] = 1.85345510E-02; + COFD[5708] = -2.02435759E+01; + COFD[5709] = 5.06106939E+00; + COFD[5710] = -4.36210404E-01; + COFD[5711] = 1.86769307E-02; + COFD[5712] = -2.07355522E+01; + COFD[5713] = 5.23705932E+00; + COFD[5714] = -4.55655792E-01; + COFD[5715] = 1.93836339E-02; + COFD[5716] = -1.74778409E+01; + COFD[5717] = 4.14792932E+00; + COFD[5718] = -3.25920382E-01; + COFD[5719] = 1.42261620E-02; + COFD[5720] = -1.85916151E+01; + COFD[5721] = 4.59643893E+00; + COFD[5722] = -3.80823304E-01; + COFD[5723] = 1.64720603E-02; + COFD[5724] = -1.86635843E+01; + COFD[5725] = 4.62613551E+00; + COFD[5726] = -3.84556396E-01; + COFD[5727] = 1.66292467E-02; + COFD[5728] = -2.20984956E+01; + COFD[5729] = 5.58514538E+00; + COFD[5730] = -4.80745077E-01; + COFD[5731] = 1.96733087E-02; + COFD[5732] = -2.21026839E+01; + COFD[5733] = 5.58514538E+00; + COFD[5734] = -4.80745077E-01; + COFD[5735] = 1.96733087E-02; + COFD[5736] = -1.86399466E+01; + COFD[5737] = 4.62613551E+00; + COFD[5738] = -3.84556396E-01; + COFD[5739] = 1.66292467E-02; + COFD[5740] = -2.20057654E+01; + COFD[5741] = 5.58446511E+00; + COFD[5742] = -4.79399331E-01; + COFD[5743] = 1.95652693E-02; + COFD[5744] = -2.20145165E+01; + COFD[5745] = 5.58446511E+00; + COFD[5746] = -4.79399331E-01; + COFD[5747] = 1.95652693E-02; + COFD[5748] = -2.04744654E+01; + COFD[5749] = 5.20758142E+00; + COFD[5750] = -4.52228888E-01; + COFD[5751] = 1.92507666E-02; + COFD[5752] = -2.19466069E+01; + COFD[5753] = 5.60963444E+00; + COFD[5754] = -4.89805286E-01; + COFD[5755] = 2.03017681E-02; + COFD[5756] = -2.05935629E+01; + COFD[5757] = 5.20758142E+00; + COFD[5758] = -4.52228888E-01; + COFD[5759] = 1.92507666E-02; + COFD[5760] = -2.20132020E+01; + COFD[5761] = 5.58514538E+00; + COFD[5762] = -4.80745077E-01; + COFD[5763] = 1.96733087E-02; + COFD[5764] = -2.08427122E+01; + COFD[5765] = 5.25600644E+00; + COFD[5766] = -4.57871767E-01; + COFD[5767] = 1.94701306E-02; + COFD[5768] = -2.08514440E+01; + COFD[5769] = 5.25600644E+00; + COFD[5770] = -4.57871767E-01; + COFD[5771] = 1.94701306E-02; + COFD[5772] = -2.09338424E+01; + COFD[5773] = 5.34818208E+00; + COFD[5774] = -4.68647061E-01; + COFD[5775] = 1.98910506E-02; + COFD[5776] = -2.20905386E+01; + COFD[5777] = 5.59135292E+00; + COFD[5778] = -4.85565630E-01; + COFD[5779] = 2.00429035E-02; + COFD[5780] = -2.20855406E+01; + COFD[5781] = 5.59135292E+00; + COFD[5782] = -4.85565630E-01; + COFD[5783] = 2.00429035E-02; + COFD[5784] = -2.09236046E+01; + COFD[5785] = 5.34818208E+00; + COFD[5786] = -4.68647061E-01; + COFD[5787] = 1.98910506E-02; + COFD[5788] = -2.19466069E+01; + COFD[5789] = 5.60963444E+00; + COFD[5790] = -4.89805286E-01; + COFD[5791] = 2.03017681E-02; + COFD[5792] = -2.23215598E+01; + COFD[5793] = 5.58492364E+00; + COFD[5794] = -4.81616278E-01; + COFD[5795] = 1.97467452E-02; + COFD[5796] = -2.23243039E+01; + COFD[5797] = 5.58492364E+00; + COFD[5798] = -4.81616278E-01; + COFD[5799] = 1.97467452E-02; + COFD[5800] = -2.22650489E+01; + COFD[5801] = 5.58492364E+00; + COFD[5802] = -4.81616278E-01; + COFD[5803] = 1.97467452E-02; + COFD[5804] = -2.20953550E+01; + COFD[5805] = 5.59135292E+00; + COFD[5806] = -4.85565630E-01; + COFD[5807] = 2.00429035E-02; + COFD[5808] = -1.87227616E+01; + COFD[5809] = 4.67999453E+00; + COFD[5810] = -3.91135253E-01; + COFD[5811] = 1.68982388E-02; + COFD[5812] = -2.15751878E+01; + COFD[5813] = 5.41314253E+00; + COFD[5814] = -4.73295218E-01; + COFD[5815] = 1.99399084E-02; + COFD[5816] = -2.15703792E+01; + COFD[5817] = 5.41314253E+00; + COFD[5818] = -4.73295218E-01; + COFD[5819] = 1.99399084E-02; + COFD[5820] = -2.19359284E+01; + COFD[5821] = 5.50125258E+00; + COFD[5822] = -4.62458530E-01; + COFD[5823] = 1.85853825E-02; + COFD[5824] = -2.06339289E+01; + COFD[5825] = 5.17526774E+00; + COFD[5826] = -4.48472252E-01; + COFD[5827] = 1.91050891E-02; + COFD[5828] = -2.25126786E+01; + COFD[5829] = 5.58516051E+00; + COFD[5830] = -4.80770924E-01; + COFD[5831] = 1.96753744E-02; + COFD[5832] = -2.15703792E+01; + COFD[5833] = 5.41314253E+00; + COFD[5834] = -4.73295218E-01; + COFD[5835] = 1.99399084E-02; + COFD[5836] = -2.14263690E+01; + COFD[5837] = 5.41729376E+00; + COFD[5838] = -4.73400094E-01; + COFD[5839] = 1.99269715E-02; + COFD[5840] = -2.23572298E+01; + COFD[5841] = 5.59211354E+00; + COFD[5842] = -4.85743878E-01; + COFD[5843] = 2.00538461E-02; + COFD[5844] = -2.24029540E+01; + COFD[5845] = 5.59211354E+00; + COFD[5846] = -4.85743878E-01; + COFD[5847] = 2.00538461E-02; + COFD[5848] = -2.24640130E+01; + COFD[5849] = 5.58407780E+00; + COFD[5850] = -4.82396234E-01; + COFD[5851] = 1.98159483E-02; + COFD[5852] = -2.25053207E+01; + COFD[5853] = 5.58471273E+00; + COFD[5854] = -4.82121410E-01; + COFD[5855] = 1.97898322E-02; + COFD[5856] = -1.10746000E+01; + COFD[5857] = 2.05124289E+00; + COFD[5858] = -5.16033882E-02; + COFD[5859] = 2.22378849E-03; + COFD[5860] = -1.98769866E+01; + COFD[5861] = 5.42182052E+00; + COFD[5862] = -4.73561326E-01; + COFD[5863] = 1.99169201E-02; + COFD[5864] = -2.01449613E+01; + COFD[5865] = 5.50980516E+00; + COFD[5866] = -4.64658637E-01; + COFD[5867] = 1.87242475E-02; + COFD[5868] = -2.01669253E+01; + COFD[5869] = 5.22451485E+00; + COFD[5870] = -4.54200398E-01; + COFD[5871] = 1.93273398E-02; + COFD[5872] = -2.14905910E+01; + COFD[5873] = 5.40307689E+00; + COFD[5874] = -4.43970851E-01; + COFD[5875] = 1.75551940E-02; + COFD[5876] = -2.12645656E+01; + COFD[5877] = 5.18674404E+00; + COFD[5878] = -4.06719624E-01; + COFD[5879] = 1.55766869E-02; + COFD[5880] = -2.16417698E+01; + COFD[5881] = 5.30418388E+00; + COFD[5882] = -4.26816026E-01; + COFD[5883] = 1.66399665E-02; + COFD[5884] = -1.76284291E+01; + COFD[5885] = 4.17234787E+00; + COFD[5886] = -3.28949672E-01; + COFD[5887] = 1.43520946E-02; + COFD[5888] = -1.85708430E+01; + COFD[5889] = 4.49214688E+00; + COFD[5890] = -3.68069551E-01; + COFD[5891] = 1.59509776E-02; + COFD[5892] = -1.79342732E+01; + COFD[5893] = 3.39707823E+00; + COFD[5894] = -1.29947591E-01; + COFD[5895] = 1.84599834E-03; + COFD[5896] = -1.97859750E+01; + COFD[5897] = 4.29845655E+00; + COFD[5898] = -2.66189098E-01; + COFD[5899] = 8.49267760E-03; + COFD[5900] = -2.17049238E+01; + COFD[5901] = 5.51601871E+00; + COFD[5902] = -4.65843688E-01; + COFD[5903] = 1.87908436E-02; + COFD[5904] = -1.65163449E+01; + COFD[5905] = 3.92040487E+00; + COFD[5906] = -2.97068442E-01; + COFD[5907] = 1.30000135E-02; + COFD[5908] = -2.18241978E+01; + COFD[5909] = 5.53135876E+00; + COFD[5910] = -4.85575727E-01; + COFD[5911] = 2.03514576E-02; + COFD[5912] = -2.21142583E+01; + COFD[5913] = 5.60110556E+00; + COFD[5914] = -4.91528477E-01; + COFD[5915] = 2.04879312E-02; + COFD[5916] = -1.64944536E+01; + COFD[5917] = 3.92040487E+00; + COFD[5918] = -2.97068442E-01; + COFD[5919] = 1.30000135E-02; + COFD[5920] = -1.61376098E+01; + COFD[5921] = 3.72316581E+00; + COFD[5922] = -2.71276511E-01; + COFD[5923] = 1.18720331E-02; + COFD[5924] = -2.00531585E+01; + COFD[5925] = 5.03246680E+00; + COFD[5926] = -4.32834135E-01; + COFD[5927] = 1.85437527E-02; + COFD[5928] = -1.88172570E+01; + COFD[5929] = 4.61688860E+00; + COFD[5930] = -3.83393972E-01; + COFD[5931] = 1.65802758E-02; + COFD[5932] = -1.82194419E+01; + COFD[5933] = 4.38314454E+00; + COFD[5934] = -3.54844523E-01; + COFD[5935] = 1.54154407E-02; + COFD[5936] = -1.64893397E+01; + COFD[5937] = 3.72316581E+00; + COFD[5938] = -2.71276511E-01; + COFD[5939] = 1.18720331E-02; + COFD[5940] = -2.07572816E+01; + COFD[5941] = 5.20655416E+00; + COFD[5942] = -4.52109025E-01; + COFD[5943] = 1.92460992E-02; + COFD[5944] = -1.64982254E+01; + COFD[5945] = 3.72316581E+00; + COFD[5946] = -2.71276511E-01; + COFD[5947] = 1.18720331E-02; + COFD[5948] = -2.02435759E+01; + COFD[5949] = 5.06106939E+00; + COFD[5950] = -4.36210404E-01; + COFD[5951] = 1.86769307E-02; + COFD[5952] = -2.04168324E+01; + COFD[5953] = 5.09044464E+00; + COFD[5954] = -4.39653461E-01; + COFD[5955] = 1.88117190E-02; + COFD[5956] = -2.09284284E+01; + COFD[5957] = 5.27132915E+00; + COFD[5958] = -4.59687334E-01; + COFD[5959] = 1.95419918E-02; + COFD[5960] = -1.76465671E+01; + COFD[5961] = 4.17522229E+00; + COFD[5962] = -3.29304746E-01; + COFD[5963] = 1.43667867E-02; + COFD[5964] = -1.87895820E+01; + COFD[5965] = 4.63624833E+00; + COFD[5966] = -3.85824028E-01; + COFD[5967] = 1.66825054E-02; + COFD[5968] = -1.88475990E+01; + COFD[5969] = 4.66032374E+00; + COFD[5970] = -3.88765098E-01; + COFD[5971] = 1.68027625E-02; + COFD[5972] = -2.22156460E+01; + COFD[5973] = 5.58494028E+00; + COFD[5974] = -4.79781537E-01; + COFD[5975] = 1.95945003E-02; + COFD[5976] = -2.22199156E+01; + COFD[5977] = 5.58494028E+00; + COFD[5978] = -4.79781537E-01; + COFD[5979] = 1.95945003E-02; + COFD[5980] = -1.88237219E+01; + COFD[5981] = 4.66032374E+00; + COFD[5982] = -3.88765098E-01; + COFD[5983] = 1.68027625E-02; + COFD[5984] = -2.20996478E+01; + COFD[5985] = 5.57484476E+00; + COFD[5986] = -4.77093049E-01; + COFD[5987] = 1.94230985E-02; + COFD[5988] = -2.21085353E+01; + COFD[5989] = 5.57484476E+00; + COFD[5990] = -4.77093049E-01; + COFD[5991] = 1.94230985E-02; + COFD[5992] = -2.06610750E+01; + COFD[5993] = 5.23890515E+00; + COFD[5994] = -4.55869588E-01; + COFD[5995] = 1.93918873E-02; + COFD[5996] = -2.20824303E+01; + COFD[5997] = 5.58453994E+00; + COFD[5998] = -4.82219525E-01; + COFD[5999] = 1.97988793E-02; + COFD[6000] = -2.07822154E+01; + COFD[6001] = 5.23890515E+00; + COFD[6002] = -4.55869588E-01; + COFD[6003] = 1.93918873E-02; + COFD[6004] = -2.21288401E+01; + COFD[6005] = 5.58494028E+00; + COFD[6006] = -4.79781537E-01; + COFD[6007] = 1.95945003E-02; + COFD[6008] = -2.10359547E+01; + COFD[6009] = 5.29364335E+00; + COFD[6010] = -4.62379007E-01; + COFD[6011] = 1.96508237E-02; + COFD[6012] = -2.10448225E+01; + COFD[6013] = 5.29364335E+00; + COFD[6014] = -4.62379007E-01; + COFD[6015] = 1.96508237E-02; + COFD[6016] = -2.10765998E+01; + COFD[6017] = 5.36137950E+00; + COFD[6018] = -4.69666459E-01; + COFD[6019] = 1.99071295E-02; + COFD[6020] = -2.21872863E+01; + COFD[6021] = 5.58380166E+00; + COFD[6022] = -4.83511478E-01; + COFD[6023] = 1.99104763E-02; + COFD[6024] = -2.21821956E+01; + COFD[6025] = 5.58380166E+00; + COFD[6026] = -4.83511478E-01; + COFD[6027] = 1.99104763E-02; + COFD[6028] = -2.10662114E+01; + COFD[6029] = 5.36137950E+00; + COFD[6030] = -4.69666459E-01; + COFD[6031] = 1.99071295E-02; + COFD[6032] = -2.20824303E+01; + COFD[6033] = 5.58453994E+00; + COFD[6034] = -4.82219525E-01; + COFD[6035] = 1.97988793E-02; + COFD[6036] = -2.24329968E+01; + COFD[6037] = 5.58514637E+00; + COFD[6038] = -4.80700722E-01; + COFD[6039] = 1.96696269E-02; + COFD[6040] = -2.24357995E+01; + COFD[6041] = 5.58514637E+00; + COFD[6042] = -4.80700722E-01; + COFD[6043] = 1.96696269E-02; + COFD[6044] = -2.23753492E+01; + COFD[6045] = 5.58514637E+00; + COFD[6046] = -4.80700722E-01; + COFD[6047] = 1.96696269E-02; + COFD[6048] = -2.21921928E+01; + COFD[6049] = 5.58380166E+00; + COFD[6050] = -4.83511478E-01; + COFD[6051] = 1.99104763E-02; + COFD[6052] = -1.89059659E+01; + COFD[6053] = 4.70485825E+00; + COFD[6054] = -3.93996696E-01; + COFD[6055] = 1.70073842E-02; + COFD[6056] = -2.16953931E+01; + COFD[6057] = 5.42046275E+00; + COFD[6058] = -4.73509484E-01; + COFD[6059] = 1.99196453E-02; + COFD[6060] = -2.16904944E+01; + COFD[6061] = 5.42046275E+00; + COFD[6062] = -4.73509484E-01; + COFD[6063] = 1.99196453E-02; + COFD[6064] = -2.20287974E+01; + COFD[6065] = 5.49134302E+00; + COFD[6066] = -4.60115742E-01; + COFD[6067] = 1.84422919E-02; + COFD[6068] = -2.08197966E+01; + COFD[6069] = 5.20655416E+00; + COFD[6070] = -4.52109025E-01; + COFD[6071] = 1.92460992E-02; + COFD[6072] = -2.26301383E+01; + COFD[6073] = 5.57725755E+00; + COFD[6074] = -4.77580873E-01; + COFD[6075] = 1.94512427E-02; + COFD[6076] = -2.16904944E+01; + COFD[6077] = 5.42046275E+00; + COFD[6078] = -4.73509484E-01; + COFD[6079] = 1.99196453E-02; + COFD[6080] = -2.15783516E+01; + COFD[6081] = 5.43555019E+00; + COFD[6082] = -4.75149564E-01; + COFD[6083] = 1.99783073E-02; + COFD[6084] = -2.25474194E+01; + COFD[6085] = 5.58468547E+00; + COFD[6086] = -4.79916168E-01; + COFD[6087] = 1.96069234E-02; + COFD[6088] = -2.25942347E+01; + COFD[6089] = 5.58468547E+00; + COFD[6090] = -4.79916168E-01; + COFD[6091] = 1.96069234E-02; + COFD[6092] = -2.25726737E+01; + COFD[6093] = 5.58488084E+00; + COFD[6094] = -4.81544316E-01; + COFD[6095] = 1.97409826E-02; + COFD[6096] = -2.26589749E+01; + COFD[6097] = 5.57475917E+00; + COFD[6098] = -4.77075818E-01; + COFD[6099] = 1.94221062E-02; + COFD[6100] = -1.13723790E+01; + COFD[6101] = 2.22317110E+00; + COFD[6102] = -7.57119196E-02; + COFD[6103] = 3.35184995E-03; + COFD[6104] = -2.02735838E+01; + COFD[6105] = 5.58925171E+00; + COFD[6106] = -4.90911320E-01; + COFD[6107] = 2.04973092E-02; + COFD[6108] = -1.98208774E+01; + COFD[6109] = 5.36762143E+00; + COFD[6110] = -4.37642582E-01; + COFD[6111] = 1.72123036E-02; + COFD[6112] = -2.05887083E+01; + COFD[6113] = 5.38856037E+00; + COFD[6114] = -4.71604187E-01; + COFD[6115] = 1.99267974E-02; + COFD[6116] = -2.11228655E+01; + COFD[6117] = 5.23079893E+00; + COFD[6118] = -4.14177614E-01; + COFD[6119] = 1.59685774E-02; + COFD[6120] = -2.06508165E+01; + COFD[6121] = 4.90143589E+00; + COFD[6122] = -3.60695157E-01; + COFD[6123] = 1.32250663E-02; + COFD[6124] = -2.11292736E+01; + COFD[6125] = 5.03941836E+00; + COFD[6126] = -3.82548739E-01; + COFD[6127] = 1.43287566E-02; + COFD[6128] = -1.81516924E+01; + COFD[6129] = 4.38013990E+00; + COFD[6130] = -3.54467740E-01; + COFD[6131] = 1.53996225E-02; + COFD[6132] = -1.91618695E+01; + COFD[6133] = 4.71821931E+00; + COFD[6134] = -3.95538639E-01; + COFD[6135] = 1.70664275E-02; + COFD[6136] = -1.64246612E+01; + COFD[6137] = 2.72358434E+00; + COFD[6138] = -3.07300817E-02; + COFD[6139] = -2.90304521E-03; + COFD[6140] = -1.87575921E+01; + COFD[6141] = 3.82853093E+00; + COFD[6142] = -1.94889309E-01; + COFD[6143] = 5.00252391E-03; + COFD[6144] = -2.14889842E+01; + COFD[6145] = 5.39903679E+00; + COFD[6146] = -4.43200294E-01; + COFD[6147] = 1.75120996E-02; + COFD[6148] = -1.70221427E+01; + COFD[6149] = 4.14240922E+00; + COFD[6150] = -3.25239774E-01; + COFD[6151] = 1.41980687E-02; + COFD[6152] = -2.21261131E+01; + COFD[6153] = 5.61210338E+00; + COFD[6154] = -4.90881283E-01; + COFD[6155] = 2.03783629E-02; + COFD[6156] = -2.21785742E+01; + COFD[6157] = 5.58211183E+00; + COFD[6158] = -4.82951086E-01; + COFD[6159] = 1.98724324E-02; + COFD[6160] = -1.69981218E+01; + COFD[6161] = 4.14240922E+00; + COFD[6162] = -3.25239774E-01; + COFD[6163] = 1.41980687E-02; + COFD[6164] = -1.67981155E+01; + COFD[6165] = 4.00828594E+00; + COFD[6166] = -3.08414344E-01; + COFD[6167] = 1.34907430E-02; + COFD[6168] = -2.04365356E+01; + COFD[6169] = 5.17510160E+00; + COFD[6170] = -4.48453379E-01; + COFD[6171] = 1.91043783E-02; + COFD[6172] = -1.93428869E+01; + COFD[6173] = 4.81988317E+00; + COFD[6174] = -4.07525037E-01; + COFD[6175] = 1.75375300E-02; + COFD[6176] = -1.87952734E+01; + COFD[6177] = 4.60768689E+00; + COFD[6178] = -3.82235384E-01; + COFD[6179] = 1.65314065E-02; + COFD[6180] = -1.71841337E+01; + COFD[6181] = 4.00828594E+00; + COFD[6182] = -3.08414344E-01; + COFD[6183] = 1.34907430E-02; + COFD[6184] = -2.12668934E+01; + COFD[6185] = 5.38135645E+00; + COFD[6186] = -4.71058360E-01; + COFD[6187] = 1.99188046E-02; + COFD[6188] = -1.71943511E+01; + COFD[6189] = 4.00828594E+00; + COFD[6190] = -3.08414344E-01; + COFD[6191] = 1.34907430E-02; + COFD[6192] = -2.07355522E+01; + COFD[6193] = 5.23705932E+00; + COFD[6194] = -4.55655792E-01; + COFD[6195] = 1.93836339E-02; + COFD[6196] = -2.09284284E+01; + COFD[6197] = 5.27132915E+00; + COFD[6198] = -4.59687334E-01; + COFD[6199] = 1.95419918E-02; + COFD[6200] = -2.13409653E+01; + COFD[6201] = 5.40460130E+00; + COFD[6202] = -4.72718910E-01; + COFD[6203] = 1.99362717E-02; + COFD[6204] = -1.81727580E+01; + COFD[6205] = 4.38391495E+00; + COFD[6206] = -3.54941287E-01; + COFD[6207] = 1.54195107E-02; + COFD[6208] = -1.92870195E+01; + COFD[6209] = 4.83375900E+00; + COFD[6210] = -4.09146560E-01; + COFD[6211] = 1.76006599E-02; + COFD[6212] = -1.93268471E+01; + COFD[6213] = 4.85015581E+00; + COFD[6214] = -4.10945109E-01; + COFD[6215] = 1.76651398E-02; + COFD[6216] = -2.21085656E+01; + COFD[6217] = 5.48540187E+00; + COFD[6218] = -4.58962148E-01; + COFD[6219] = 1.83770355E-02; + COFD[6220] = -2.21136628E+01; + COFD[6221] = 5.48540187E+00; + COFD[6222] = -4.58962148E-01; + COFD[6223] = 1.83770355E-02; + COFD[6224] = -1.93007584E+01; + COFD[6225] = 4.85015581E+00; + COFD[6226] = -4.10945109E-01; + COFD[6227] = 1.76651398E-02; + COFD[6228] = -2.19207310E+01; + COFD[6229] = 5.45216133E+00; + COFD[6230] = -4.52916925E-01; + COFD[6231] = 1.80456400E-02; + COFD[6232] = -2.19309504E+01; + COFD[6233] = 5.45216133E+00; + COFD[6234] = -4.52916925E-01; + COFD[6235] = 1.80456400E-02; + COFD[6236] = -2.11033850E+01; + COFD[6237] = 5.39439999E+00; + COFD[6238] = -4.72050184E-01; + COFD[6239] = 1.99336257E-02; + COFD[6240] = -2.20411752E+01; + COFD[6241] = 5.52696780E+00; + COFD[6242] = -4.67978555E-01; + COFD[6243] = 1.89119357E-02; + COFD[6244] = -2.12448540E+01; + COFD[6245] = 5.39439999E+00; + COFD[6246] = -4.72050184E-01; + COFD[6247] = 1.99336257E-02; + COFD[6248] = -2.20066230E+01; + COFD[6249] = 5.48540187E+00; + COFD[6250] = -4.58962148E-01; + COFD[6251] = 1.83770355E-02; + COFD[6252] = -2.14042101E+01; + COFD[6253] = 5.41122754E+00; + COFD[6254] = -4.73185889E-01; + COFD[6255] = 1.99407905E-02; + COFD[6256] = -2.14144081E+01; + COFD[6257] = 5.41122754E+00; + COFD[6258] = -4.73185889E-01; + COFD[6259] = 1.99407905E-02; + COFD[6260] = -2.14069138E+01; + COFD[6261] = 5.46685775E+00; + COFD[6262] = -4.78665416E-01; + COFD[6263] = 2.01093915E-02; + COFD[6264] = -2.22169115E+01; + COFD[6265] = 5.54251230E+00; + COFD[6266] = -4.70946314E-01; + COFD[6267] = 1.90785869E-02; + COFD[6268] = -2.22108868E+01; + COFD[6269] = 5.54251230E+00; + COFD[6270] = -4.70946314E-01; + COFD[6271] = 1.90785869E-02; + COFD[6272] = -2.13950667E+01; + COFD[6273] = 5.46685775E+00; + COFD[6274] = -4.78665416E-01; + COFD[6275] = 2.01093915E-02; + COFD[6276] = -2.20411752E+01; + COFD[6277] = 5.52696780E+00; + COFD[6278] = -4.67978555E-01; + COFD[6279] = 1.89119357E-02; + COFD[6280] = -2.23783985E+01; + COFD[6281] = 5.49916900E+00; + COFD[6282] = -4.61818485E-01; + COFD[6283] = 1.85431163E-02; + COFD[6284] = -2.23818113E+01; + COFD[6285] = 5.49916900E+00; + COFD[6286] = -4.61818485E-01; + COFD[6287] = 1.85431163E-02; + COFD[6288] = -2.23090759E+01; + COFD[6289] = 5.49916900E+00; + COFD[6290] = -4.61818485E-01; + COFD[6291] = 1.85431163E-02; + COFD[6292] = -2.22227289E+01; + COFD[6293] = 5.54251230E+00; + COFD[6294] = -4.70946314E-01; + COFD[6295] = 1.90785869E-02; + COFD[6296] = -1.94476319E+01; + COFD[6297] = 4.91446566E+00; + COFD[6298] = -4.18837152E-01; + COFD[6299] = 1.79893537E-02; + COFD[6300] = -2.22103038E+01; + COFD[6301] = 5.58604166E+00; + COFD[6302] = -4.90602184E-01; + COFD[6303] = 2.04880352E-02; + COFD[6304] = -2.22044951E+01; + COFD[6305] = 5.58604166E+00; + COFD[6306] = -4.90602184E-01; + COFD[6307] = 2.04880352E-02; + COFD[6308] = -2.16963306E+01; + COFD[6309] = 5.30214979E+00; + COFD[6310] = -4.26479693E-01; + COFD[6311] = 1.66224918E-02; + COFD[6312] = -2.13419955E+01; + COFD[6313] = 5.38135645E+00; + COFD[6314] = -4.71058360E-01; + COFD[6315] = 1.99188046E-02; + COFD[6316] = -2.25167846E+01; + COFD[6317] = 5.46124256E+00; + COFD[6318] = -4.54578536E-01; + COFD[6319] = 1.81369594E-02; + COFD[6320] = -2.22044951E+01; + COFD[6321] = 5.58604166E+00; + COFD[6322] = -4.90602184E-01; + COFD[6323] = 2.04880352E-02; + COFD[6324] = -2.20718235E+01; + COFD[6325] = 5.59642965E+00; + COFD[6326] = -4.91577716E-01; + COFD[6327] = 2.05159582E-02; + COFD[6328] = -2.24861259E+01; + COFD[6329] = 5.49889357E+00; + COFD[6330] = -4.61747991E-01; + COFD[6331] = 1.85387001E-02; + COFD[6332] = -2.25446275E+01; + COFD[6333] = 5.49889357E+00; + COFD[6334] = -4.61747991E-01; + COFD[6335] = 1.85387001E-02; + COFD[6336] = -2.25455232E+01; + COFD[6337] = 5.50497866E+00; + COFD[6338] = -4.63542914E-01; + COFD[6339] = 1.86562338E-02; + COFD[6340] = -2.25581279E+01; + COFD[6341] = 5.46468021E+00; + COFD[6342] = -4.55209583E-01; + COFD[6343] = 1.81716956E-02; + COFD[6344] = -1.10572924E+01; + COFD[6345] = 2.18412674E+00; + COFD[6346] = -7.55999551E-02; + COFD[6347] = 3.58592359E-03; + COFD[6348] = -1.74067977E+01; + COFD[6349] = 4.67552423E+00; + COFD[6350] = -3.90596619E-01; + COFD[6351] = 1.68765394E-02; + COFD[6352] = -1.89321135E+01; + COFD[6353] = 5.34900466E+00; + COFD[6354] = -4.68713337E-01; + COFD[6355] = 1.98922863E-02; + COFD[6356] = -1.74020666E+01; + COFD[6357] = 4.33576237E+00; + COFD[6358] = -3.48928536E-01; + COFD[6359] = 1.51682704E-02; + COFD[6360] = -2.06696182E+01; + COFD[6361] = 5.41702744E+00; + COFD[6362] = -4.73391657E-01; + COFD[6363] = 1.99276501E-02; + COFD[6364] = -2.13091713E+01; + COFD[6365] = 5.57469289E+00; + COFD[6366] = -4.89543617E-01; + COFD[6367] = 2.04581167E-02; + COFD[6368] = -2.12260941E+01; + COFD[6369] = 5.49649400E+00; + COFD[6370] = -4.81935855E-01; + COFD[6371] = 2.02285574E-02; + COFD[6372] = -1.50070196E+01; + COFD[6373] = 3.26470640E+00; + COFD[6374] = -2.13053988E-01; + COFD[6375] = 9.40186016E-03; + COFD[6376] = -1.58629911E+01; + COFD[6377] = 3.57066455E+00; + COFD[6378] = -2.52338413E-01; + COFD[6379] = 1.10869939E-02; + COFD[6380] = -2.14177778E+01; + COFD[6381] = 5.25799196E+00; + COFD[6382] = -4.18958993E-01; + COFD[6383] = 1.62251374E-02; + COFD[6384] = -2.17663510E+01; + COFD[6385] = 5.52608575E+00; + COFD[6386] = -4.67808476E-01; + COFD[6387] = 1.89023381E-02; + COFD[6388] = -2.04839689E+01; + COFD[6389] = 5.34597287E+00; + COFD[6390] = -4.68432650E-01; + COFD[6391] = 1.98846558E-02; + COFD[6392] = -1.40688708E+01; + COFD[6393] = 3.08120012E+00; + COFD[6394] = -1.89629903E-01; + COFD[6395] = 8.40361952E-03; + COFD[6396] = -1.93274744E+01; + COFD[6397] = 4.78129712E+00; + COFD[6398] = -4.03026683E-01; + COFD[6399] = 1.73629824E-02; + COFD[6400] = -1.97636132E+01; + COFD[6401] = 4.92081997E+00; + COFD[6402] = -4.19619817E-01; + COFD[6403] = 1.80216336E-02; + COFD[6404] = -1.40479621E+01; + COFD[6405] = 3.08120012E+00; + COFD[6406] = -1.89629903E-01; + COFD[6407] = 8.40361952E-03; + COFD[6408] = -1.39393858E+01; + COFD[6409] = 2.97564184E+00; + COFD[6410] = -1.76025309E-01; + COFD[6411] = 7.81869993E-03; + COFD[6412] = -1.73073090E+01; + COFD[6413] = 4.12887961E+00; + COFD[6414] = -3.23602002E-01; + COFD[6415] = 1.41318402E-02; + COFD[6416] = -1.59905537E+01; + COFD[6417] = 3.65193013E+00; + COFD[6418] = -2.62438866E-01; + COFD[6419] = 1.15064399E-02; + COFD[6420] = -1.55605823E+01; + COFD[6421] = 3.47339631E+00; + COFD[6422] = -2.39946241E-01; + COFD[6423] = 1.05591452E-02; + COFD[6424] = -1.42898099E+01; + COFD[6425] = 2.97564184E+00; + COFD[6426] = -1.76025309E-01; + COFD[6427] = 7.81869993E-03; + COFD[6428] = -1.80071294E+01; + COFD[6429] = 4.31656593E+00; + COFD[6430] = -3.46539554E-01; + COFD[6431] = 1.50688196E-02; + COFD[6432] = -1.42981213E+01; + COFD[6433] = 2.97564184E+00; + COFD[6434] = -1.76025309E-01; + COFD[6435] = 7.81869993E-03; + COFD[6436] = -1.74778409E+01; + COFD[6437] = 4.14792932E+00; + COFD[6438] = -3.25920382E-01; + COFD[6439] = 1.42261620E-02; + COFD[6440] = -1.76465671E+01; + COFD[6441] = 4.17522229E+00; + COFD[6442] = -3.29304746E-01; + COFD[6443] = 1.43667867E-02; + COFD[6444] = -1.81727580E+01; + COFD[6445] = 4.38391495E+00; + COFD[6446] = -3.54941287E-01; + COFD[6447] = 1.54195107E-02; + COFD[6448] = -1.50233391E+01; + COFD[6449] = 3.26660767E+00; + COFD[6450] = -2.13287177E-01; + COFD[6451] = 9.41137857E-03; + COFD[6452] = -1.59535888E+01; + COFD[6453] = 3.66023858E+00; + COFD[6454] = -2.63401043E-01; + COFD[6455] = 1.15432000E-02; + COFD[6456] = -1.59862997E+01; + COFD[6457] = 3.67388294E+00; + COFD[6458] = -2.64990709E-01; + COFD[6459] = 1.16042706E-02; + COFD[6460] = -2.04960284E+01; + COFD[6461] = 5.19614628E+00; + COFD[6462] = -4.50889164E-01; + COFD[6463] = 1.91983328E-02; + COFD[6464] = -2.04999596E+01; + COFD[6465] = 5.19614628E+00; + COFD[6466] = -4.50889164E-01; + COFD[6467] = 1.91983328E-02; + COFD[6468] = -1.59634493E+01; + COFD[6469] = 3.67388294E+00; + COFD[6470] = -2.64990709E-01; + COFD[6471] = 1.16042706E-02; + COFD[6472] = -2.05045498E+01; + COFD[6473] = 5.23843909E+00; + COFD[6474] = -4.55815614E-01; + COFD[6475] = 1.93898040E-02; + COFD[6476] = -2.05128629E+01; + COFD[6477] = 5.23843909E+00; + COFD[6478] = -4.55815614E-01; + COFD[6479] = 1.93898040E-02; + COFD[6480] = -1.79127672E+01; + COFD[6481] = 4.35148286E+00; + COFD[6482] = -3.50886647E-01; + COFD[6483] = 1.52498573E-02; + COFD[6484] = -2.02642156E+01; + COFD[6485] = 5.14499744E+00; + COFD[6486] = -4.45694433E-01; + COFD[6487] = 1.90318647E-02; + COFD[6488] = -1.80253427E+01; + COFD[6489] = 4.35148286E+00; + COFD[6490] = -3.50886647E-01; + COFD[6491] = 1.52498573E-02; + COFD[6492] = -2.04155526E+01; + COFD[6493] = 5.19614628E+00; + COFD[6494] = -4.50889164E-01; + COFD[6495] = 1.91983328E-02; + COFD[6496] = -1.82872262E+01; + COFD[6497] = 4.40289649E+00; + COFD[6498] = -3.57289765E-01; + COFD[6499] = 1.55166804E-02; + COFD[6500] = -1.82955206E+01; + COFD[6501] = 4.40289649E+00; + COFD[6502] = -3.57289765E-01; + COFD[6503] = 1.55166804E-02; + COFD[6504] = -1.83391714E+01; + COFD[6505] = 4.48570999E+00; + COFD[6506] = -3.67301524E-01; + COFD[6507] = 1.59204254E-02; + COFD[6508] = -2.02969667E+01; + COFD[6509] = 5.11106992E+00; + COFD[6510] = -4.42047129E-01; + COFD[6511] = 1.89042990E-02; + COFD[6512] = -2.02922626E+01; + COFD[6513] = 5.11106992E+00; + COFD[6514] = -4.42047129E-01; + COFD[6515] = 1.89042990E-02; + COFD[6516] = -1.83294195E+01; + COFD[6517] = 4.48570999E+00; + COFD[6518] = -3.67301524E-01; + COFD[6519] = 1.59204254E-02; + COFD[6520] = -2.02642156E+01; + COFD[6521] = 5.14499744E+00; + COFD[6522] = -4.45694433E-01; + COFD[6523] = 1.90318647E-02; + COFD[6524] = -2.06595614E+01; + COFD[6525] = 5.16748146E+00; + COFD[6526] = -4.47594939E-01; + COFD[6527] = 1.90724110E-02; + COFD[6528] = -2.06621215E+01; + COFD[6529] = 5.16748146E+00; + COFD[6530] = -4.47594939E-01; + COFD[6531] = 1.90724110E-02; + COFD[6532] = -2.06066370E+01; + COFD[6533] = 5.16748146E+00; + COFD[6534] = -4.47594939E-01; + COFD[6535] = 1.90724110E-02; + COFD[6536] = -2.03014971E+01; + COFD[6537] = 5.11106992E+00; + COFD[6538] = -4.42047129E-01; + COFD[6539] = 1.89042990E-02; + COFD[6540] = -1.60261598E+01; + COFD[6541] = 3.73312045E+00; + COFD[6542] = -2.72579779E-01; + COFD[6543] = 1.19290272E-02; + COFD[6544] = -1.92379203E+01; + COFD[6545] = 4.67033934E+00; + COFD[6546] = -3.89971551E-01; + COFD[6547] = 1.68513441E-02; + COFD[6548] = -1.92333972E+01; + COFD[6549] = 4.67033934E+00; + COFD[6550] = -3.89971551E-01; + COFD[6551] = 1.68513441E-02; + COFD[6552] = -2.09276274E+01; + COFD[6553] = 5.37381486E+00; + COFD[6554] = -4.70526046E-01; + COFD[6555] = 1.99137630E-02; + COFD[6556] = -1.80645453E+01; + COFD[6557] = 4.31656593E+00; + COFD[6558] = -3.46539554E-01; + COFD[6559] = 1.50688196E-02; + COFD[6560] = -2.10315520E+01; + COFD[6561] = 5.23478573E+00; + COFD[6562] = -4.55392326E-01; + COFD[6563] = 1.93734575E-02; + COFD[6564] = -1.92333972E+01; + COFD[6565] = 4.67033934E+00; + COFD[6566] = -3.89971551E-01; + COFD[6567] = 1.68513441E-02; + COFD[6568] = -1.91118387E+01; + COFD[6569] = 4.68715685E+00; + COFD[6570] = -3.91979493E-01; + COFD[6571] = 1.69314004E-02; + COFD[6572] = -2.08375623E+01; + COFD[6573] = 5.19389295E+00; + COFD[6574] = -4.50624734E-01; + COFD[6575] = 1.91879604E-02; + COFD[6576] = -2.08798961E+01; + COFD[6577] = 5.19389295E+00; + COFD[6578] = -4.50624734E-01; + COFD[6579] = 1.91879604E-02; + COFD[6580] = -2.07772206E+01; + COFD[6581] = 5.15349215E+00; + COFD[6582] = -4.46370204E-01; + COFD[6583] = 1.90435756E-02; + COFD[6584] = -2.10793864E+01; + COFD[6585] = 5.24121675E+00; + COFD[6586] = -4.56137208E-01; + COFD[6587] = 1.94022126E-02; + COFD[6588] = -1.06408030E+01; + COFD[6589] = 1.97475419E+00; + COFD[6590] = -4.23691481E-02; + COFD[6591] = 1.85547168E-03; + COFD[6592] = -1.86991242E+01; + COFD[6593] = 5.11940021E+00; + COFD[6594] = -4.43008837E-01; + COFD[6595] = 1.89412562E-02; + COFD[6596] = -1.98464681E+01; + COFD[6597] = 5.60101442E+00; + COFD[6598] = -4.91535597E-01; + COFD[6599] = 2.04889897E-02; + COFD[6600] = -1.86104156E+01; + COFD[6601] = 4.79573907E+00; + COFD[6602] = -4.04700856E-01; + COFD[6603] = 1.74275149E-02; + COFD[6604] = -2.12855306E+01; + COFD[6605] = 5.58478165E+00; + COFD[6606] = -4.83791385E-01; + COFD[6607] = 1.99287687E-02; + COFD[6608] = -2.14780026E+01; + COFD[6609] = 5.54943214E+00; + COFD[6610] = -4.72272137E-01; + COFD[6611] = 1.91530733E-02; + COFD[6612] = -2.16140671E+01; + COFD[6613] = 5.58521241E+00; + COFD[6614] = -4.81037513E-01; + COFD[6615] = 1.96972092E-02; + COFD[6616] = -1.59373048E+01; + COFD[6617] = 3.65838982E+00; + COFD[6618] = -2.63186304E-01; + COFD[6619] = 1.15349654E-02; + COFD[6620] = -1.70002758E+01; + COFD[6621] = 4.05379636E+00; + COFD[6622] = -3.14193604E-01; + COFD[6623] = 1.37367146E-02; + COFD[6624] = -1.99460122E+01; + COFD[6625] = 4.54083387E+00; + COFD[6626] = -3.03584967E-01; + COFD[6627] = 1.03452252E-02; + COFD[6628] = -2.10511352E+01; + COFD[6629] = 5.13029325E+00; + COFD[6630] = -3.97319631E-01; + COFD[6631] = 1.50870864E-02; + COFD[6632] = -2.12897234E+01; + COFD[6633] = 5.60074033E+00; + COFD[6634] = -4.91555947E-01; + COFD[6635] = 2.04920844E-02; + COFD[6636] = -1.49976264E+01; + COFD[6637] = 3.46140064E+00; + COFD[6638] = -2.38440092E-01; + COFD[6639] = 1.04960087E-02; + COFD[6640] = -2.03978095E+01; + COFD[6641] = 5.19958613E+00; + COFD[6642] = -4.51293780E-01; + COFD[6643] = 1.92142473E-02; + COFD[6644] = -2.08655159E+01; + COFD[6645] = 5.34807788E+00; + COFD[6646] = -4.68639387E-01; + COFD[6647] = 1.98909554E-02; + COFD[6648] = -1.49811086E+01; + COFD[6649] = 3.46140064E+00; + COFD[6650] = -2.38440092E-01; + COFD[6651] = 1.04960087E-02; + COFD[6652] = -1.47490042E+01; + COFD[6653] = 3.30594991E+00; + COFD[6654] = -2.18182207E-01; + COFD[6655] = 9.61429447E-03; + COFD[6656] = -1.84105655E+01; + COFD[6657] = 4.57222514E+00; + COFD[6658] = -3.77814024E-01; + COFD[6659] = 1.63470195E-02; + COFD[6660] = -1.72020052E+01; + COFD[6661] = 4.15546817E+00; + COFD[6662] = -3.26855150E-01; + COFD[6663] = 1.42649916E-02; + COFD[6664] = -1.66437037E+01; + COFD[6665] = 3.92993514E+00; + COFD[6666] = -2.98305855E-01; + COFD[6667] = 1.30538105E-02; + COFD[6668] = -1.50476709E+01; + COFD[6669] = 3.30594991E+00; + COFD[6670] = -2.18182207E-01; + COFD[6671] = 9.61429447E-03; + COFD[6672] = -1.91509865E+01; + COFD[6673] = 4.78094221E+00; + COFD[6674] = -4.02985837E-01; + COFD[6675] = 1.73614221E-02; + COFD[6676] = -1.50536817E+01; + COFD[6677] = 3.30594991E+00; + COFD[6678] = -2.18182207E-01; + COFD[6679] = 9.61429447E-03; + COFD[6680] = -1.85916151E+01; + COFD[6681] = 4.59643893E+00; + COFD[6682] = -3.80823304E-01; + COFD[6683] = 1.64720603E-02; + COFD[6684] = -1.87895820E+01; + COFD[6685] = 4.63624833E+00; + COFD[6686] = -3.85824028E-01; + COFD[6687] = 1.66825054E-02; + COFD[6688] = -1.92870195E+01; + COFD[6689] = 4.83375900E+00; + COFD[6690] = -4.09146560E-01; + COFD[6691] = 1.76006599E-02; + COFD[6692] = -1.59535888E+01; + COFD[6693] = 3.66023858E+00; + COFD[6694] = -2.63401043E-01; + COFD[6695] = 1.15432000E-02; + COFD[6696] = -1.72189057E+01; + COFD[6697] = 4.16886779E+00; + COFD[6698] = -3.28518156E-01; + COFD[6699] = 1.43341626E-02; + COFD[6700] = -1.72749444E+01; + COFD[6701] = 4.19029808E+00; + COFD[6702] = -3.31177076E-01; + COFD[6703] = 1.44446234E-02; + COFD[6704] = -2.13903621E+01; + COFD[6705] = 5.52422470E+00; + COFD[6706] = -4.84872944E-01; + COFD[6707] = 2.03298213E-02; + COFD[6708] = -2.13930376E+01; + COFD[6709] = 5.52422470E+00; + COFD[6710] = -4.84872944E-01; + COFD[6711] = 2.03298213E-02; + COFD[6712] = -1.72567321E+01; + COFD[6713] = 4.19029808E+00; + COFD[6714] = -3.31177076E-01; + COFD[6715] = 1.44446234E-02; + COFD[6716] = -2.14033214E+01; + COFD[6717] = 5.55346617E+00; + COFD[6718] = -4.87783156E-01; + COFD[6719] = 2.04210886E-02; + COFD[6720] = -2.14093335E+01; + COFD[6721] = 5.55346617E+00; + COFD[6722] = -4.87783156E-01; + COFD[6723] = 2.04210886E-02; + COFD[6724] = -1.90714672E+01; + COFD[6725] = 4.80830699E+00; + COFD[6726] = -4.06171933E-01; + COFD[6727] = 1.74848791E-02; + COFD[6728] = -2.11383407E+01; + COFD[6729] = 5.45547108E+00; + COFD[6730] = -4.77406975E-01; + COFD[6731] = 2.00634422E-02; + COFD[6732] = -1.91508521E+01; + COFD[6733] = 4.80830699E+00; + COFD[6734] = -4.06171933E-01; + COFD[6735] = 1.74848791E-02; + COFD[6736] = -2.13341461E+01; + COFD[6737] = 5.52422470E+00; + COFD[6738] = -4.84872944E-01; + COFD[6739] = 2.03298213E-02; + COFD[6740] = -1.94136453E+01; + COFD[6741] = 4.84669430E+00; + COFD[6742] = -4.10571455E-01; + COFD[6743] = 1.76520543E-02; + COFD[6744] = -1.94196427E+01; + COFD[6745] = 4.84669430E+00; + COFD[6746] = -4.10571455E-01; + COFD[6747] = 1.76520543E-02; + COFD[6748] = -1.95233657E+01; + COFD[6749] = 4.94787350E+00; + COFD[6750] = -4.22829292E-01; + COFD[6751] = 1.81487163E-02; + COFD[6752] = -2.11352006E+01; + COFD[6753] = 5.41773516E+00; + COFD[6754] = -4.73414338E-01; + COFD[6755] = 1.99258685E-02; + COFD[6756] = -2.11319559E+01; + COFD[6757] = 5.41773516E+00; + COFD[6758] = -4.73414338E-01; + COFD[6759] = 1.99258685E-02; + COFD[6760] = -1.95162103E+01; + COFD[6761] = 4.94787350E+00; + COFD[6762] = -4.22829292E-01; + COFD[6763] = 1.81487163E-02; + COFD[6764] = -2.11383407E+01; + COFD[6765] = 5.45547108E+00; + COFD[6766] = -4.77406975E-01; + COFD[6767] = 2.00634422E-02; + COFD[6768] = -2.15433753E+01; + COFD[6769] = 5.49964831E+00; + COFD[6770] = -4.82275380E-01; + COFD[6771] = 2.02405072E-02; + COFD[6772] = -2.15450677E+01; + COFD[6773] = 5.49964831E+00; + COFD[6774] = -4.82275380E-01; + COFD[6775] = 2.02405072E-02; + COFD[6776] = -2.15077378E+01; + COFD[6777] = 5.49964831E+00; + COFD[6778] = -4.82275380E-01; + COFD[6779] = 2.02405072E-02; + COFD[6780] = -2.11383166E+01; + COFD[6781] = 5.41773516E+00; + COFD[6782] = -4.73414338E-01; + COFD[6783] = 1.99258685E-02; + COFD[6784] = -1.72328937E+01; + COFD[6785] = 4.24011069E+00; + COFD[6786] = -3.37339810E-01; + COFD[6787] = 1.46996679E-02; + COFD[6788] = -2.03566557E+01; + COFD[6789] = 5.11453301E+00; + COFD[6790] = -4.42447016E-01; + COFD[6791] = 1.89196698E-02; + COFD[6792] = -2.03535452E+01; + COFD[6793] = 5.11453301E+00; + COFD[6794] = -4.42447016E-01; + COFD[6795] = 1.89196698E-02; + COFD[6796] = -2.16571512E+01; + COFD[6797] = 5.61229743E+00; + COFD[6798] = -4.91428747E-01; + COFD[6799] = 2.04226556E-02; + COFD[6800] = -1.91897061E+01; + COFD[6801] = 4.78094221E+00; + COFD[6802] = -4.02985837E-01; + COFD[6803] = 1.73614221E-02; + COFD[6804] = -2.18743050E+01; + COFD[6805] = 5.55157183E+00; + COFD[6806] = -4.87594776E-01; + COFD[6807] = 2.04151798E-02; + COFD[6808] = -2.03535452E+01; + COFD[6809] = 5.11453301E+00; + COFD[6810] = -4.42447016E-01; + COFD[6811] = 1.89196698E-02; + COFD[6812] = -2.02328798E+01; + COFD[6813] = 5.12963391E+00; + COFD[6814] = -4.44146826E-01; + COFD[6815] = 1.89829640E-02; + COFD[6816] = -2.17119679E+01; + COFD[6817] = 5.52476751E+00; + COFD[6818] = -4.84924688E-01; + COFD[6819] = 2.03313200E-02; + COFD[6820] = -2.17389869E+01; + COFD[6821] = 5.52476751E+00; + COFD[6822] = -4.84924688E-01; + COFD[6823] = 2.03313200E-02; + COFD[6824] = -2.16166331E+01; + COFD[6825] = 5.47241072E+00; + COFD[6826] = -4.79282681E-01; + COFD[6827] = 2.01321048E-02; + COFD[6828] = -2.19109466E+01; + COFD[6829] = 5.55612429E+00; + COFD[6830] = -4.88014219E-01; + COFD[6831] = 2.04266025E-02; + COFD[6832] = -1.06378220E+01; + COFD[6833] = 1.96812092E+00; + COFD[6834] = -4.12916209E-02; + COFD[6835] = 1.79859562E-03; + COFD[6836] = -1.87649310E+01; + COFD[6837] = 5.13632434E+00; + COFD[6838] = -4.44839477E-01; + COFD[6839] = 1.90058471E-02; + COFD[6840] = -1.98835300E+01; + COFD[6841] = 5.60351565E+00; + COFD[6842] = -4.91242346E-01; + COFD[6843] = 2.04517521E-02; + COFD[6844] = -1.86684338E+01; + COFD[6845] = 4.81578087E+00; + COFD[6846] = -4.07045630E-01; + COFD[6847] = 1.75188847E-02; + COFD[6848] = -2.11150452E+01; + COFD[6849] = 5.58680198E+00; + COFD[6850] = -4.90676264E-01; + COFD[6851] = 2.04903046E-02; + COFD[6852] = -2.14161791E+01; + COFD[6853] = 5.58383094E+00; + COFD[6854] = -4.82465209E-01; + COFD[6855] = 1.98229521E-02; + COFD[6856] = -2.16230624E+01; + COFD[6857] = 5.58510296E+00; + COFD[6858] = -4.80329935E-01; + COFD[6859] = 1.96391108E-02; + COFD[6860] = -1.59685456E+01; + COFD[6861] = 3.67140538E+00; + COFD[6862] = -2.64690812E-01; + COFD[6863] = 1.15922062E-02; + COFD[6864] = -1.70512998E+01; + COFD[6865] = 4.07611397E+00; + COFD[6866] = -3.17016326E-01; + COFD[6867] = 1.38564090E-02; + COFD[6868] = -2.01599754E+01; + COFD[6869] = 4.66007116E+00; + COFD[6870] = -3.22441471E-01; + COFD[6871] = 1.12944130E-02; + COFD[6872] = -2.13184861E+01; + COFD[6873] = 5.30411314E+00; + COFD[6874] = -4.26804331E-01; + COFD[6875] = 1.66393590E-02; + COFD[6876] = -2.10489998E+01; + COFD[6877] = 5.53859192E+00; + COFD[6878] = -4.86285742E-01; + COFD[6879] = 2.03731899E-02; + COFD[6880] = -1.50462004E+01; + COFD[6881] = 3.47945612E+00; + COFD[6882] = -2.40703722E-01; + COFD[6883] = 1.05907441E-02; + COFD[6884] = -2.04375511E+01; + COFD[6885] = 5.21714051E+00; + COFD[6886] = -4.53342820E-01; + COFD[6887] = 1.92940769E-02; + COFD[6888] = -2.06570723E+01; + COFD[6889] = 5.28304555E+00; + COFD[6890] = -4.61095222E-01; + COFD[6891] = 1.95986518E-02; + COFD[6892] = -1.50302096E+01; + COFD[6893] = 3.47945612E+00; + COFD[6894] = -2.40703722E-01; + COFD[6895] = 1.05907441E-02; + COFD[6896] = -1.48134175E+01; + COFD[6897] = 3.33113524E+00; + COFD[6898] = -2.21479057E-01; + COFD[6899] = 9.75837737E-03; + COFD[6900] = -1.79433622E+01; + COFD[6901] = 4.41364291E+00; + COFD[6902] = -3.58612420E-01; + COFD[6903] = 1.55710875E-02; + COFD[6904] = -1.72419558E+01; + COFD[6905] = 4.17261565E+00; + COFD[6906] = -3.28982865E-01; + COFD[6907] = 1.43534734E-02; + COFD[6908] = -1.67097239E+01; + COFD[6909] = 3.95813366E+00; + COFD[6910] = -3.01970405E-01; + COFD[6911] = 1.32132947E-02; + COFD[6912] = -1.51054023E+01; + COFD[6913] = 3.33113524E+00; + COFD[6914] = -2.21479057E-01; + COFD[6915] = 9.75837737E-03; + COFD[6916] = -1.91970365E+01; + COFD[6917] = 4.80030220E+00; + COFD[6918] = -4.05235041E-01; + COFD[6919] = 1.74483531E-02; + COFD[6920] = -1.51111629E+01; + COFD[6921] = 3.33113524E+00; + COFD[6922] = -2.21479057E-01; + COFD[6923] = 9.75837737E-03; + COFD[6924] = -1.86635843E+01; + COFD[6925] = 4.62613551E+00; + COFD[6926] = -3.84556396E-01; + COFD[6927] = 1.66292467E-02; + COFD[6928] = -1.88475990E+01; + COFD[6929] = 4.66032374E+00; + COFD[6930] = -3.88765098E-01; + COFD[6931] = 1.68027625E-02; + COFD[6932] = -1.93268471E+01; + COFD[6933] = 4.85015581E+00; + COFD[6934] = -4.10945109E-01; + COFD[6935] = 1.76651398E-02; + COFD[6936] = -1.59862997E+01; + COFD[6937] = 3.67388294E+00; + COFD[6938] = -2.64990709E-01; + COFD[6939] = 1.16042706E-02; + COFD[6940] = -1.72749444E+01; + COFD[6941] = 4.19029808E+00; + COFD[6942] = -3.31177076E-01; + COFD[6943] = 1.44446234E-02; + COFD[6944] = -1.73374523E+01; + COFD[6945] = 4.21416723E+00; + COFD[6946] = -3.34163932E-01; + COFD[6947] = 1.45697432E-02; + COFD[6948] = -2.14324837E+01; + COFD[6949] = 5.54007827E+00; + COFD[6950] = -4.86434511E-01; + COFD[6951] = 2.03779006E-02; + COFD[6952] = -2.14350314E+01; + COFD[6953] = 5.54007827E+00; + COFD[6954] = -4.86434511E-01; + COFD[6955] = 2.03779006E-02; + COFD[6956] = -1.73198022E+01; + COFD[6957] = 4.21416723E+00; + COFD[6958] = -3.34163932E-01; + COFD[6959] = 1.45697432E-02; + COFD[6960] = -2.14391914E+01; + COFD[6961] = 5.56531152E+00; + COFD[6962] = -4.88789821E-01; + COFD[6963] = 2.04437116E-02; + COFD[6964] = -2.14449532E+01; + COFD[6965] = 5.56531152E+00; + COFD[6966] = -4.88789821E-01; + COFD[6967] = 2.04437116E-02; + COFD[6968] = -1.91236366E+01; + COFD[6969] = 4.82869066E+00; + COFD[6970] = -4.08564514E-01; + COFD[6971] = 1.75784675E-02; + COFD[6972] = -2.09612533E+01; + COFD[6973] = 5.40870099E+00; + COFD[6974] = -4.73017610E-01; + COFD[6975] = 1.99399066E-02; + COFD[6976] = -1.91995143E+01; + COFD[6977] = 4.82869066E+00; + COFD[6978] = -4.08564514E-01; + COFD[6979] = 1.75784675E-02; + COFD[6980] = -2.13788057E+01; + COFD[6981] = 5.54007827E+00; + COFD[6982] = -4.86434511E-01; + COFD[6983] = 2.03779006E-02; + COFD[6984] = -1.94761598E+01; + COFD[6985] = 4.87180830E+00; + COFD[6986] = -4.13582958E-01; + COFD[6987] = 1.77726094E-02; + COFD[6988] = -1.94819074E+01; + COFD[6989] = 4.87180830E+00; + COFD[6990] = -4.13582958E-01; + COFD[6991] = 1.77726094E-02; + COFD[6992] = -1.95836976E+01; + COFD[6993] = 4.97133070E+00; + COFD[6994] = -4.25604177E-01; + COFD[6995] = 1.82582594E-02; + COFD[6996] = -2.11637883E+01; + COFD[6997] = 5.42846112E+00; + COFD[6998] = -4.74321870E-01; + COFD[6999] = 1.99459749E-02; + COFD[7000] = -2.11606942E+01; + COFD[7001] = 5.42846112E+00; + COFD[7002] = -4.74321870E-01; + COFD[7003] = 1.99459749E-02; + COFD[7004] = -1.95768293E+01; + COFD[7005] = 4.97133070E+00; + COFD[7006] = -4.25604177E-01; + COFD[7007] = 1.82582594E-02; + COFD[7008] = -2.09612533E+01; + COFD[7009] = 5.40870099E+00; + COFD[7010] = -4.73017610E-01; + COFD[7011] = 1.99399066E-02; + COFD[7012] = -2.15927745E+01; + COFD[7013] = 5.51982454E+00; + COFD[7014] = -4.84452039E-01; + COFD[7015] = 2.03175522E-02; + COFD[7016] = -2.15943815E+01; + COFD[7017] = 5.51982454E+00; + COFD[7018] = -4.84452039E-01; + COFD[7019] = 2.03175522E-02; + COFD[7020] = -2.15588743E+01; + COFD[7021] = 5.51982454E+00; + COFD[7022] = -4.84452039E-01; + COFD[7023] = 2.03175522E-02; + COFD[7024] = -2.11667588E+01; + COFD[7025] = 5.42846112E+00; + COFD[7026] = -4.74321870E-01; + COFD[7027] = 1.99459749E-02; + COFD[7028] = -1.72828280E+01; + COFD[7029] = 4.26063341E+00; + COFD[7030] = -3.39848064E-01; + COFD[7031] = 1.48021313E-02; + COFD[7032] = -2.04000934E+01; + COFD[7033] = 5.13279789E+00; + COFD[7034] = -4.44474174E-01; + COFD[7035] = 1.89937678E-02; + COFD[7036] = -2.03971282E+01; + COFD[7037] = 5.13279789E+00; + COFD[7038] = -4.44474174E-01; + COFD[7039] = 1.89937678E-02; + COFD[7040] = -2.16641936E+01; + COFD[7041] = 5.61201619E+00; + COFD[7042] = -4.90763024E-01; + COFD[7043] = 2.03690162E-02; + COFD[7044] = -1.92338742E+01; + COFD[7045] = 4.80030220E+00; + COFD[7046] = -4.05235041E-01; + COFD[7047] = 1.74483531E-02; + COFD[7048] = -2.18164854E+01; + COFD[7049] = 5.53950393E+00; + COFD[7050] = -4.86376204E-01; + COFD[7051] = 2.03760106E-02; + COFD[7052] = -2.03971282E+01; + COFD[7053] = 5.13279789E+00; + COFD[7054] = -4.44474174E-01; + COFD[7055] = 1.89937678E-02; + COFD[7056] = -2.02692375E+01; + COFD[7057] = 5.14418672E+00; + COFD[7058] = -4.45631004E-01; + COFD[7059] = 1.90308403E-02; + COFD[7060] = -2.13848835E+01; + COFD[7061] = 5.42586215E+00; + COFD[7062] = -4.74018491E-01; + COFD[7063] = 1.99341267E-02; + COFD[7064] = -2.14104513E+01; + COFD[7065] = 5.42586215E+00; + COFD[7066] = -4.74018491E-01; + COFD[7067] = 1.99341267E-02; + COFD[7068] = -2.16681781E+01; + COFD[7069] = 5.49424988E+00; + COFD[7070] = -4.81693878E-01; + COFD[7071] = 2.02200205E-02; + COFD[7072] = -2.17199727E+01; + COFD[7073] = 5.50491679E+00; + COFD[7074] = -4.82850225E-01; + COFD[7075] = 2.02611393E-02; + COFD[7076] = -1.27755111E+01; + COFD[7077] = 2.78343759E+00; + COFD[7078] = -1.51239891E-01; + COFD[7079] = 6.75259809E-03; + COFD[7080] = -2.00151872E+01; + COFD[7081] = 5.23105395E+00; + COFD[7082] = -4.14222193E-01; + COFD[7083] = 1.59709624E-02; + COFD[7084] = -1.68415435E+01; + COFD[7085] = 3.84348277E+00; + COFD[7086] = -1.97186727E-01; + COFD[7087] = 5.11563898E-03; + COFD[7088] = -2.14119631E+01; + COFD[7089] = 5.50170033E+00; + COFD[7090] = -4.62605469E-01; + COFD[7091] = 1.85952510E-02; + COFD[7092] = -1.86698547E+01; + COFD[7093] = 3.99324794E+00; + COFD[7094] = -2.20009400E-01; + COFD[7095] = 6.23486913E-03; + COFD[7096] = -1.73650141E+01; + COFD[7097] = 3.30076573E+00; + COFD[7098] = -1.15643333E-01; + COFD[7099] = 1.15786554E-03; + COFD[7100] = -1.71210008E+01; + COFD[7101] = 3.07957371E+00; + COFD[7102] = -8.29530731E-02; + COFD[7103] = -4.08199184E-04; + COFD[7104] = -2.04749444E+01; + COFD[7105] = 5.19267047E+00; + COFD[7106] = -4.50481413E-01; + COFD[7107] = 1.91823447E-02; + COFD[7108] = -2.12690837E+01; + COFD[7109] = 5.41712776E+00; + COFD[7110] = -4.73394821E-01; + COFD[7111] = 1.99273933E-02; + COFD[7112] = -1.01200919E+01; + COFD[7113] = -1.07173991E-01; + COFD[7114] = 3.76576681E-01; + COFD[7115] = -2.19804722E-02; + COFD[7116] = -1.38254692E+01; + COFD[7117] = 1.55563608E+00; + COFD[7118] = 1.39449244E-01; + COFD[7119] = -1.09599405E-02; + COFD[7120] = -1.92626578E+01; + COFD[7121] = 4.22627146E+00; + COFD[7122] = -2.55181433E-01; + COFD[7123] = 7.95198535E-03; + COFD[7124] = -1.93627737E+01; + COFD[7125] = 4.98286777E+00; + COFD[7126] = -4.26970814E-01; + COFD[7127] = 1.83122917E-02; + COFD[7128] = -2.15146744E+01; + COFD[7129] = 5.08866657E+00; + COFD[7130] = -3.90537478E-01; + COFD[7131] = 1.47382569E-02; + COFD[7132] = -2.13753224E+01; + COFD[7133] = 4.99600957E+00; + COFD[7134] = -3.75604938E-01; + COFD[7135] = 1.39760603E-02; + COFD[7136] = -1.93383434E+01; + COFD[7137] = 4.98286777E+00; + COFD[7138] = -4.26970814E-01; + COFD[7139] = 1.83122917E-02; + COFD[7140] = -1.90746027E+01; + COFD[7141] = 4.83076737E+00; + COFD[7142] = -4.08802573E-01; + COFD[7143] = 1.75875241E-02; + COFD[7144] = -2.18852473E+01; + COFD[7145] = 5.61202855E+00; + COFD[7146] = -4.90777439E-01; + COFD[7147] = 2.03701468E-02; + COFD[7148] = -2.14421741E+01; + COFD[7149] = 5.50968951E+00; + COFD[7150] = -4.83370652E-01; + COFD[7151] = 2.02798340E-02; + COFD[7152] = -2.10503040E+01; + COFD[7153] = 5.37710408E+00; + COFD[7154] = -4.70743467E-01; + COFD[7155] = 1.99147079E-02; + COFD[7156] = -1.94682196E+01; + COFD[7157] = 4.83076737E+00; + COFD[7158] = -4.08802573E-01; + COFD[7159] = 1.75875241E-02; + COFD[7160] = -2.21296240E+01; + COFD[7161] = 5.50583166E+00; + COFD[7162] = -4.63753262E-01; + COFD[7163] = 1.86693462E-02; + COFD[7164] = -1.94787077E+01; + COFD[7165] = 4.83076737E+00; + COFD[7166] = -4.08802573E-01; + COFD[7167] = 1.75875241E-02; + COFD[7168] = -2.20984956E+01; + COFD[7169] = 5.58514538E+00; + COFD[7170] = -4.80745077E-01; + COFD[7171] = 1.96733087E-02; + COFD[7172] = -2.22156460E+01; + COFD[7173] = 5.58494028E+00; + COFD[7174] = -4.79781537E-01; + COFD[7175] = 1.95945003E-02; + COFD[7176] = -2.21085656E+01; + COFD[7177] = 5.48540187E+00; + COFD[7178] = -4.58962148E-01; + COFD[7179] = 1.83770355E-02; + COFD[7180] = -2.04960284E+01; + COFD[7181] = 5.19614628E+00; + COFD[7182] = -4.50889164E-01; + COFD[7183] = 1.91983328E-02; + COFD[7184] = -2.13903621E+01; + COFD[7185] = 5.52422470E+00; + COFD[7186] = -4.84872944E-01; + COFD[7187] = 2.03298213E-02; + COFD[7188] = -2.14324837E+01; + COFD[7189] = 5.54007827E+00; + COFD[7190] = -4.86434511E-01; + COFD[7191] = 2.03779006E-02; + COFD[7192] = -1.97726152E+01; + COFD[7193] = 4.22062499E+00; + COFD[7194] = -2.54326872E-01; + COFD[7195] = 7.91017784E-03; + COFD[7196] = -1.97778884E+01; + COFD[7197] = 4.22062499E+00; + COFD[7198] = -2.54326872E-01; + COFD[7199] = 7.91017784E-03; + COFD[7200] = -2.14059721E+01; + COFD[7201] = 5.54007827E+00; + COFD[7202] = -4.86434511E-01; + COFD[7203] = 2.03779006E-02; + COFD[7204] = -1.93957955E+01; + COFD[7205] = 4.10954793E+00; + COFD[7206] = -2.37523329E-01; + COFD[7207] = 7.08858141E-03; + COFD[7208] = -1.94062855E+01; + COFD[7209] = 4.10954793E+00; + COFD[7210] = -2.37523329E-01; + COFD[7211] = 7.08858141E-03; + COFD[7212] = -2.19184773E+01; + COFD[7213] = 5.49906960E+00; + COFD[7214] = -4.61793001E-01; + COFD[7215] = 1.85415189E-02; + COFD[7216] = -2.04462800E+01; + COFD[7217] = 4.60682543E+00; + COFD[7218] = -3.13971634E-01; + COFD[7219] = 1.08661011E-02; + COFD[7220] = -2.20641618E+01; + COFD[7221] = 5.49906960E+00; + COFD[7222] = -4.61793001E-01; + COFD[7223] = 1.85415189E-02; + COFD[7224] = -1.96675141E+01; + COFD[7225] = 4.22062499E+00; + COFD[7226] = -2.54326872E-01; + COFD[7227] = 7.91017784E-03; + COFD[7228] = -2.21239132E+01; + COFD[7229] = 5.47072190E+00; + COFD[7230] = -4.56301261E-01; + COFD[7231] = 1.82313566E-02; + COFD[7232] = -2.21343816E+01; + COFD[7233] = 5.47072190E+00; + COFD[7234] = -4.56301261E-01; + COFD[7235] = 1.82313566E-02; + COFD[7236] = -2.18447802E+01; + COFD[7237] = 5.40298848E+00; + COFD[7238] = -4.43954594E-01; + COFD[7239] = 1.75542998E-02; + COFD[7240] = -2.04106644E+01; + COFD[7241] = 4.50250781E+00; + COFD[7242] = -2.97622106E-01; + COFD[7243] = 1.00481473E-02; + COFD[7244] = -2.04044432E+01; + COFD[7245] = 4.50250781E+00; + COFD[7246] = -2.97622106E-01; + COFD[7247] = 1.00481473E-02; + COFD[7248] = -2.18326395E+01; + COFD[7249] = 5.40298848E+00; + COFD[7250] = -4.43954594E-01; + COFD[7251] = 1.75542998E-02; + COFD[7252] = -2.04462800E+01; + COFD[7253] = 4.60682543E+00; + COFD[7254] = -3.13971634E-01; + COFD[7255] = 1.08661011E-02; + COFD[7256] = -2.01825558E+01; + COFD[7257] = 4.29138907E+00; + COFD[7258] = -2.65108149E-01; + COFD[7259] = 8.43949637E-03; + COFD[7260] = -2.01861015E+01; + COFD[7261] = 4.29138907E+00; + COFD[7262] = -2.65108149E-01; + COFD[7263] = 8.43949637E-03; + COFD[7264] = -2.01107270E+01; + COFD[7265] = 4.29138907E+00; + COFD[7266] = -2.65108149E-01; + COFD[7267] = 8.43949637E-03; + COFD[7268] = -2.04166740E+01; + COFD[7269] = 4.50250781E+00; + COFD[7270] = -2.97622106E-01; + COFD[7271] = 1.00481473E-02; + COFD[7272] = -2.14795260E+01; + COFD[7273] = 5.56978987E+00; + COFD[7274] = -4.89141980E-01; + COFD[7275] = 2.04499210E-02; + COFD[7276] = -2.19988907E+01; + COFD[7277] = 5.23595129E+00; + COFD[7278] = -4.15079064E-01; + COFD[7279] = 1.60168286E-02; + COFD[7280] = -2.19928901E+01; + COFD[7281] = 5.23595129E+00; + COFD[7282] = -4.15079064E-01; + COFD[7283] = 1.60168286E-02; + COFD[7284] = -1.85763556E+01; + COFD[7285] = 3.70911349E+00; + COFD[7286] = -1.76610648E-01; + COFD[7287] = 4.10440582E-03; + COFD[7288] = -2.22074251E+01; + COFD[7289] = 5.50583166E+00; + COFD[7290] = -4.63753262E-01; + COFD[7291] = 1.86693462E-02; + COFD[7292] = -2.02262277E+01; + COFD[7293] = 4.22278378E+00; + COFD[7294] = -2.54653500E-01; + COFD[7295] = 7.92616085E-03; + COFD[7296] = -2.19928901E+01; + COFD[7297] = 5.23595129E+00; + COFD[7298] = -4.15079064E-01; + COFD[7299] = 1.60168286E-02; + COFD[7300] = -2.17944833E+01; + COFD[7301] = 5.21869603E+00; + COFD[7302] = -4.12084772E-01; + COFD[7303] = 1.58573035E-02; + COFD[7304] = -2.07196972E+01; + COFD[7305] = 4.50717028E+00; + COFD[7306] = -2.98347915E-01; + COFD[7307] = 1.00843213E-02; + COFD[7308] = -2.07808277E+01; + COFD[7309] = 4.50717028E+00; + COFD[7310] = -2.98347915E-01; + COFD[7311] = 1.00843213E-02; + COFD[7312] = -2.04951624E+01; + COFD[7313] = 4.35736390E+00; + COFD[7314] = -2.75209007E-01; + COFD[7315] = 8.93706208E-03; + COFD[7316] = -2.04822188E+01; + COFD[7317] = 4.33083619E+00; + COFD[7318] = -2.71138753E-01; + COFD[7319] = 8.73620166E-03; + COFD[7320] = -1.27763346E+01; + COFD[7321] = 2.78343759E+00; + COFD[7322] = -1.51239891E-01; + COFD[7323] = 6.75259809E-03; + COFD[7324] = -2.00156186E+01; + COFD[7325] = 5.23105395E+00; + COFD[7326] = -4.14222193E-01; + COFD[7327] = 1.59709624E-02; + COFD[7328] = -1.68417636E+01; + COFD[7329] = 3.84348277E+00; + COFD[7330] = -1.97186727E-01; + COFD[7331] = 5.11563898E-03; + COFD[7332] = -2.14146331E+01; + COFD[7333] = 5.50170033E+00; + COFD[7334] = -4.62605469E-01; + COFD[7335] = 1.85952510E-02; + COFD[7336] = -1.86726486E+01; + COFD[7337] = 3.99324794E+00; + COFD[7338] = -2.20009400E-01; + COFD[7339] = 6.23486913E-03; + COFD[7340] = -1.73679281E+01; + COFD[7341] = 3.30076573E+00; + COFD[7342] = -1.15643333E-01; + COFD[7343] = 1.15786554E-03; + COFD[7344] = -1.71252665E+01; + COFD[7345] = 3.07957371E+00; + COFD[7346] = -8.29530731E-02; + COFD[7347] = -4.08199184E-04; + COFD[7348] = -2.04788760E+01; + COFD[7349] = 5.19267047E+00; + COFD[7350] = -4.50481413E-01; + COFD[7351] = 1.91823447E-02; + COFD[7352] = -2.12739255E+01; + COFD[7353] = 5.41712776E+00; + COFD[7354] = -4.73394821E-01; + COFD[7355] = 1.99273933E-02; + COFD[7356] = -1.01245143E+01; + COFD[7357] = -1.07173991E-01; + COFD[7358] = 3.76576681E-01; + COFD[7359] = -2.19804722E-02; + COFD[7360] = -1.38298143E+01; + COFD[7361] = 1.55563608E+00; + COFD[7362] = 1.39449244E-01; + COFD[7363] = -1.09599405E-02; + COFD[7364] = -1.92654545E+01; + COFD[7365] = 4.22627146E+00; + COFD[7366] = -2.55181433E-01; + COFD[7367] = 7.95198535E-03; + COFD[7368] = -1.93654467E+01; + COFD[7369] = 4.98286777E+00; + COFD[7370] = -4.26970814E-01; + COFD[7371] = 1.83122917E-02; + COFD[7372] = -2.15198891E+01; + COFD[7373] = 5.08866657E+00; + COFD[7374] = -3.90537478E-01; + COFD[7375] = 1.47382569E-02; + COFD[7376] = -2.13805945E+01; + COFD[7377] = 4.99600957E+00; + COFD[7378] = -3.75604938E-01; + COFD[7379] = 1.39760603E-02; + COFD[7380] = -1.93408886E+01; + COFD[7381] = 4.98286777E+00; + COFD[7382] = -4.26970814E-01; + COFD[7383] = 1.83122917E-02; + COFD[7384] = -1.90770160E+01; + COFD[7385] = 4.83076737E+00; + COFD[7386] = -4.08802573E-01; + COFD[7387] = 1.75875241E-02; + COFD[7388] = -2.18894336E+01; + COFD[7389] = 5.61202855E+00; + COFD[7390] = -4.90777439E-01; + COFD[7391] = 2.03701468E-02; + COFD[7392] = -2.14462771E+01; + COFD[7393] = 5.50968951E+00; + COFD[7394] = -4.83370652E-01; + COFD[7395] = 2.02798340E-02; + COFD[7396] = -2.10545716E+01; + COFD[7397] = 5.37710408E+00; + COFD[7398] = -4.70743467E-01; + COFD[7399] = 1.99147079E-02; + COFD[7400] = -1.94722390E+01; + COFD[7401] = 4.83076737E+00; + COFD[7402] = -4.08802573E-01; + COFD[7403] = 1.75875241E-02; + COFD[7404] = -2.21347214E+01; + COFD[7405] = 5.50583166E+00; + COFD[7406] = -4.63753262E-01; + COFD[7407] = 1.86693462E-02; + COFD[7408] = -1.94828127E+01; + COFD[7409] = 4.83076737E+00; + COFD[7410] = -4.08802573E-01; + COFD[7411] = 1.75875241E-02; + COFD[7412] = -2.21026839E+01; + COFD[7413] = 5.58514538E+00; + COFD[7414] = -4.80745077E-01; + COFD[7415] = 1.96733087E-02; + COFD[7416] = -2.22199156E+01; + COFD[7417] = 5.58494028E+00; + COFD[7418] = -4.79781537E-01; + COFD[7419] = 1.95945003E-02; + COFD[7420] = -2.21136628E+01; + COFD[7421] = 5.48540187E+00; + COFD[7422] = -4.58962148E-01; + COFD[7423] = 1.83770355E-02; + COFD[7424] = -2.04999596E+01; + COFD[7425] = 5.19614628E+00; + COFD[7426] = -4.50889164E-01; + COFD[7427] = 1.91983328E-02; + COFD[7428] = -2.13930376E+01; + COFD[7429] = 5.52422470E+00; + COFD[7430] = -4.84872944E-01; + COFD[7431] = 2.03298213E-02; + COFD[7432] = -2.14350314E+01; + COFD[7433] = 5.54007827E+00; + COFD[7434] = -4.86434511E-01; + COFD[7435] = 2.03779006E-02; + COFD[7436] = -1.97778884E+01; + COFD[7437] = 4.22062499E+00; + COFD[7438] = -2.54326872E-01; + COFD[7439] = 7.91017784E-03; + COFD[7440] = -1.97832178E+01; + COFD[7441] = 4.22062499E+00; + COFD[7442] = -2.54326872E-01; + COFD[7443] = 7.91017784E-03; + COFD[7444] = -2.14083879E+01; + COFD[7445] = 5.54007827E+00; + COFD[7446] = -4.86434511E-01; + COFD[7447] = 2.03779006E-02; + COFD[7448] = -1.93998145E+01; + COFD[7449] = 4.10954793E+00; + COFD[7450] = -2.37523329E-01; + COFD[7451] = 7.08858141E-03; + COFD[7452] = -1.94103902E+01; + COFD[7453] = 4.10954793E+00; + COFD[7454] = -2.37523329E-01; + COFD[7455] = 7.08858141E-03; + COFD[7456] = -2.19224124E+01; + COFD[7457] = 5.49906960E+00; + COFD[7458] = -4.61793001E-01; + COFD[7459] = 1.85415189E-02; + COFD[7460] = -2.04504680E+01; + COFD[7461] = 4.60682543E+00; + COFD[7462] = -3.13971634E-01; + COFD[7463] = 1.08661011E-02; + COFD[7464] = -2.20694351E+01; + COFD[7465] = 5.49906960E+00; + COFD[7466] = -4.61793001E-01; + COFD[7467] = 1.85415189E-02; + COFD[7468] = -1.96717834E+01; + COFD[7469] = 4.22062499E+00; + COFD[7470] = -2.54326872E-01; + COFD[7471] = 7.91017784E-03; + COFD[7472] = -2.21279360E+01; + COFD[7473] = 5.47072190E+00; + COFD[7474] = -4.56301261E-01; + COFD[7475] = 1.82313566E-02; + COFD[7476] = -2.21384899E+01; + COFD[7477] = 5.47072190E+00; + COFD[7478] = -4.56301261E-01; + COFD[7479] = 1.82313566E-02; + COFD[7480] = -2.18486252E+01; + COFD[7481] = 5.40298848E+00; + COFD[7482] = -4.43954594E-01; + COFD[7483] = 1.75542998E-02; + COFD[7484] = -2.04157030E+01; + COFD[7485] = 4.50250781E+00; + COFD[7486] = -2.97622106E-01; + COFD[7487] = 1.00481473E-02; + COFD[7488] = -2.04094191E+01; + COFD[7489] = 4.50250781E+00; + COFD[7490] = -2.97622106E-01; + COFD[7491] = 1.00481473E-02; + COFD[7492] = -2.18363919E+01; + COFD[7493] = 5.40298848E+00; + COFD[7494] = -4.43954594E-01; + COFD[7495] = 1.75542998E-02; + COFD[7496] = -2.04504680E+01; + COFD[7497] = 4.60682543E+00; + COFD[7498] = -3.13971634E-01; + COFD[7499] = 1.08661011E-02; + COFD[7500] = -2.01885174E+01; + COFD[7501] = 4.29138907E+00; + COFD[7502] = -2.65108149E-01; + COFD[7503] = 8.43949637E-03; + COFD[7504] = -2.01921058E+01; + COFD[7505] = 4.29138907E+00; + COFD[7506] = -2.65108149E-01; + COFD[7507] = 8.43949637E-03; + COFD[7508] = -2.01158867E+01; + COFD[7509] = 4.29138907E+00; + COFD[7510] = -2.65108149E-01; + COFD[7511] = 8.43949637E-03; + COFD[7512] = -2.04217738E+01; + COFD[7513] = 4.50250781E+00; + COFD[7514] = -2.97622106E-01; + COFD[7515] = 1.00481473E-02; + COFD[7516] = -2.14844379E+01; + COFD[7517] = 5.56978987E+00; + COFD[7518] = -4.89141980E-01; + COFD[7519] = 2.04499210E-02; + COFD[7520] = -2.20039932E+01; + COFD[7521] = 5.23595129E+00; + COFD[7522] = -4.15079064E-01; + COFD[7523] = 1.60168286E-02; + COFD[7524] = -2.19979314E+01; + COFD[7525] = 5.23595129E+00; + COFD[7526] = -4.15079064E-01; + COFD[7527] = 1.60168286E-02; + COFD[7528] = -1.85802889E+01; + COFD[7529] = 3.70911349E+00; + COFD[7530] = -1.76610648E-01; + COFD[7531] = 4.10440582E-03; + COFD[7532] = -2.22133859E+01; + COFD[7533] = 5.50583166E+00; + COFD[7534] = -4.63753262E-01; + COFD[7535] = 1.86693462E-02; + COFD[7536] = -2.02327203E+01; + COFD[7537] = 4.22278378E+00; + COFD[7538] = -2.54653500E-01; + COFD[7539] = 7.92616085E-03; + COFD[7540] = -2.19979314E+01; + COFD[7541] = 5.23595129E+00; + COFD[7542] = -4.15079064E-01; + COFD[7543] = 1.60168286E-02; + COFD[7544] = -2.17994620E+01; + COFD[7545] = 5.21869603E+00; + COFD[7546] = -4.12084772E-01; + COFD[7547] = 1.58573035E-02; + COFD[7548] = -2.07261897E+01; + COFD[7549] = 4.50717028E+00; + COFD[7550] = -2.98347915E-01; + COFD[7551] = 1.00843213E-02; + COFD[7552] = -2.07881708E+01; + COFD[7553] = 4.50717028E+00; + COFD[7554] = -2.98347915E-01; + COFD[7555] = 1.00843213E-02; + COFD[7556] = -2.05015862E+01; + COFD[7557] = 4.35736390E+00; + COFD[7558] = -2.75209007E-01; + COFD[7559] = 8.93706208E-03; + COFD[7560] = -2.04891591E+01; + COFD[7561] = 4.33083619E+00; + COFD[7562] = -2.71138753E-01; + COFD[7563] = 8.73620166E-03; + COFD[7564] = -1.06303242E+01; + COFD[7565] = 1.96812092E+00; + COFD[7566] = -4.12916209E-02; + COFD[7567] = 1.79859562E-03; + COFD[7568] = -1.87607008E+01; + COFD[7569] = 5.13632434E+00; + COFD[7570] = -4.44839477E-01; + COFD[7571] = 1.90058471E-02; + COFD[7572] = -1.98812775E+01; + COFD[7573] = 5.60351565E+00; + COFD[7574] = -4.91242346E-01; + COFD[7575] = 2.04517521E-02; + COFD[7576] = -1.86502453E+01; + COFD[7577] = 4.81578087E+00; + COFD[7578] = -4.07045630E-01; + COFD[7579] = 1.75188847E-02; + COFD[7580] = -2.10963289E+01; + COFD[7581] = 5.58680198E+00; + COFD[7582] = -4.90676264E-01; + COFD[7583] = 2.04903046E-02; + COFD[7584] = -2.13969677E+01; + COFD[7585] = 5.58383094E+00; + COFD[7586] = -4.82465209E-01; + COFD[7587] = 1.98229521E-02; + COFD[7588] = -2.15991964E+01; + COFD[7589] = 5.58510296E+00; + COFD[7590] = -4.80329935E-01; + COFD[7591] = 1.96391108E-02; + COFD[7592] = -1.59456940E+01; + COFD[7593] = 3.67140538E+00; + COFD[7594] = -2.64690812E-01; + COFD[7595] = 1.15922062E-02; + COFD[7596] = -1.70258526E+01; + COFD[7597] = 4.07611397E+00; + COFD[7598] = -3.17016326E-01; + COFD[7599] = 1.38564090E-02; + COFD[7600] = -2.01356595E+01; + COFD[7601] = 4.66007116E+00; + COFD[7602] = -3.22441471E-01; + COFD[7603] = 1.12944130E-02; + COFD[7604] = -2.12943904E+01; + COFD[7605] = 5.30411314E+00; + COFD[7606] = -4.26804331E-01; + COFD[7607] = 1.66393590E-02; + COFD[7608] = -2.10302713E+01; + COFD[7609] = 5.53859192E+00; + COFD[7610] = -4.86285742E-01; + COFD[7611] = 2.03731899E-02; + COFD[7612] = -1.50279989E+01; + COFD[7613] = 3.47945612E+00; + COFD[7614] = -2.40703722E-01; + COFD[7615] = 1.05907441E-02; + COFD[7616] = -2.04111786E+01; + COFD[7617] = 5.21714051E+00; + COFD[7618] = -4.53342820E-01; + COFD[7619] = 1.92940769E-02; + COFD[7620] = -2.06305634E+01; + COFD[7621] = 5.28304555E+00; + COFD[7622] = -4.61095222E-01; + COFD[7623] = 1.95986518E-02; + COFD[7624] = -1.50125710E+01; + COFD[7625] = 3.47945612E+00; + COFD[7626] = -2.40703722E-01; + COFD[7627] = 1.05907441E-02; + COFD[7628] = -1.47963816E+01; + COFD[7629] = 3.33113524E+00; + COFD[7630] = -2.21479057E-01; + COFD[7631] = 9.75837737E-03; + COFD[7632] = -1.79197302E+01; + COFD[7633] = 4.41364291E+00; + COFD[7634] = -3.58612420E-01; + COFD[7635] = 1.55710875E-02; + COFD[7636] = -1.72185743E+01; + COFD[7637] = 4.17261565E+00; + COFD[7638] = -3.28982865E-01; + COFD[7639] = 1.43534734E-02; + COFD[7640] = -1.66858523E+01; + COFD[7641] = 3.95813366E+00; + COFD[7642] = -3.01970405E-01; + COFD[7643] = 1.32132947E-02; + COFD[7644] = -1.50822766E+01; + COFD[7645] = 3.33113524E+00; + COFD[7646] = -2.21479057E-01; + COFD[7647] = 9.75837737E-03; + COFD[7648] = -1.91709473E+01; + COFD[7649] = 4.80030220E+00; + COFD[7650] = -4.05235041E-01; + COFD[7651] = 1.74483531E-02; + COFD[7652] = -1.50877753E+01; + COFD[7653] = 3.33113524E+00; + COFD[7654] = -2.21479057E-01; + COFD[7655] = 9.75837737E-03; + COFD[7656] = -1.86399466E+01; + COFD[7657] = 4.62613551E+00; + COFD[7658] = -3.84556396E-01; + COFD[7659] = 1.66292467E-02; + COFD[7660] = -1.88237219E+01; + COFD[7661] = 4.66032374E+00; + COFD[7662] = -3.88765098E-01; + COFD[7663] = 1.68027625E-02; + COFD[7664] = -1.93007584E+01; + COFD[7665] = 4.85015581E+00; + COFD[7666] = -4.10945109E-01; + COFD[7667] = 1.76651398E-02; + COFD[7668] = -1.59634493E+01; + COFD[7669] = 3.67388294E+00; + COFD[7670] = -2.64990709E-01; + COFD[7671] = 1.16042706E-02; + COFD[7672] = -1.72567321E+01; + COFD[7673] = 4.19029808E+00; + COFD[7674] = -3.31177076E-01; + COFD[7675] = 1.44446234E-02; + COFD[7676] = -1.73198022E+01; + COFD[7677] = 4.21416723E+00; + COFD[7678] = -3.34163932E-01; + COFD[7679] = 1.45697432E-02; + COFD[7680] = -2.14059721E+01; + COFD[7681] = 5.54007827E+00; + COFD[7682] = -4.86434511E-01; + COFD[7683] = 2.03779006E-02; + COFD[7684] = -2.14083879E+01; + COFD[7685] = 5.54007827E+00; + COFD[7686] = -4.86434511E-01; + COFD[7687] = 2.03779006E-02; + COFD[7688] = -1.73027539E+01; + COFD[7689] = 4.21416723E+00; + COFD[7690] = -3.34163932E-01; + COFD[7691] = 1.45697432E-02; + COFD[7692] = -2.14160667E+01; + COFD[7693] = 5.56531152E+00; + COFD[7694] = -4.88789821E-01; + COFD[7695] = 2.04437116E-02; + COFD[7696] = -2.14215667E+01; + COFD[7697] = 5.56531152E+00; + COFD[7698] = -4.88789821E-01; + COFD[7699] = 2.04437116E-02; + COFD[7700] = -1.91007739E+01; + COFD[7701] = 4.82869066E+00; + COFD[7702] = -4.08564514E-01; + COFD[7703] = 1.75784675E-02; + COFD[7704] = -2.09376165E+01; + COFD[7705] = 5.40870099E+00; + COFD[7706] = -4.73017610E-01; + COFD[7707] = 1.99399066E-02; + COFD[7708] = -1.91730027E+01; + COFD[7709] = 4.82869066E+00; + COFD[7710] = -4.08564514E-01; + COFD[7711] = 1.75784675E-02; + COFD[7712] = -2.13549295E+01; + COFD[7713] = 5.54007827E+00; + COFD[7714] = -4.86434511E-01; + COFD[7715] = 2.03779006E-02; + COFD[7716] = -1.94530234E+01; + COFD[7717] = 4.87180830E+00; + COFD[7718] = -4.13582958E-01; + COFD[7719] = 1.77726094E-02; + COFD[7720] = -1.94585097E+01; + COFD[7721] = 4.87180830E+00; + COFD[7722] = -4.13582958E-01; + COFD[7723] = 1.77726094E-02; + COFD[7724] = -1.95611219E+01; + COFD[7725] = 4.97133070E+00; + COFD[7726] = -4.25604177E-01; + COFD[7727] = 1.82582594E-02; + COFD[7728] = -2.11378438E+01; + COFD[7729] = 5.42846112E+00; + COFD[7730] = -4.74321870E-01; + COFD[7731] = 1.99459749E-02; + COFD[7732] = -2.11349057E+01; + COFD[7733] = 5.42846112E+00; + COFD[7734] = -4.74321870E-01; + COFD[7735] = 1.99459749E-02; + COFD[7736] = -1.95545548E+01; + COFD[7737] = 4.97133070E+00; + COFD[7738] = -4.25604177E-01; + COFD[7739] = 1.82582594E-02; + COFD[7740] = -2.09376165E+01; + COFD[7741] = 5.40870099E+00; + COFD[7742] = -4.73017610E-01; + COFD[7743] = 1.99399066E-02; + COFD[7744] = -2.15647437E+01; + COFD[7745] = 5.51982454E+00; + COFD[7746] = -4.84452039E-01; + COFD[7747] = 2.03175522E-02; + COFD[7748] = -2.15662629E+01; + COFD[7749] = 5.51982454E+00; + COFD[7750] = -4.84452039E-01; + COFD[7751] = 2.03175522E-02; + COFD[7752] = -2.15326336E+01; + COFD[7753] = 5.51982454E+00; + COFD[7754] = -4.84452039E-01; + COFD[7755] = 2.03175522E-02; + COFD[7756] = -2.11406636E+01; + COFD[7757] = 5.42846112E+00; + COFD[7758] = -4.74321870E-01; + COFD[7759] = 1.99459749E-02; + COFD[7760] = -1.72572011E+01; + COFD[7761] = 4.26063341E+00; + COFD[7762] = -3.39848064E-01; + COFD[7763] = 1.48021313E-02; + COFD[7764] = -2.03739918E+01; + COFD[7765] = 5.13279789E+00; + COFD[7766] = -4.44474174E-01; + COFD[7767] = 1.89937678E-02; + COFD[7768] = -2.03711770E+01; + COFD[7769] = 5.13279789E+00; + COFD[7770] = -4.44474174E-01; + COFD[7771] = 1.89937678E-02; + COFD[7772] = -2.16413364E+01; + COFD[7773] = 5.61201619E+00; + COFD[7774] = -4.90763024E-01; + COFD[7775] = 2.03690162E-02; + COFD[7776] = -1.92058451E+01; + COFD[7777] = 4.80030220E+00; + COFD[7778] = -4.05235041E-01; + COFD[7779] = 1.74483531E-02; + COFD[7780] = -2.17874109E+01; + COFD[7781] = 5.53950393E+00; + COFD[7782] = -4.86376204E-01; + COFD[7783] = 2.03760106E-02; + COFD[7784] = -2.03711770E+01; + COFD[7785] = 5.13279789E+00; + COFD[7786] = -4.44474174E-01; + COFD[7787] = 1.89937678E-02; + COFD[7788] = -2.02434420E+01; + COFD[7789] = 5.14418672E+00; + COFD[7790] = -4.45631004E-01; + COFD[7791] = 1.90308403E-02; + COFD[7792] = -2.13558091E+01; + COFD[7793] = 5.42586215E+00; + COFD[7794] = -4.74018491E-01; + COFD[7795] = 1.99341267E-02; + COFD[7796] = -2.13798972E+01; + COFD[7797] = 5.42586215E+00; + COFD[7798] = -4.74018491E-01; + COFD[7799] = 1.99341267E-02; + COFD[7800] = -2.16392330E+01; + COFD[7801] = 5.49424988E+00; + COFD[7802] = -4.81693878E-01; + COFD[7803] = 2.02200205E-02; + COFD[7804] = -2.16900923E+01; + COFD[7805] = 5.50491679E+00; + COFD[7806] = -4.82850225E-01; + COFD[7807] = 2.02611393E-02; + COFD[7808] = -1.28023920E+01; + COFD[7809] = 2.80677775E+00; + COFD[7810] = -1.54228900E-01; + COFD[7811] = 6.88017863E-03; + COFD[7812] = -1.99127897E+01; + COFD[7813] = 5.18518706E+00; + COFD[7814] = -4.06462699E-01; + COFD[7815] = 1.55633596E-02; + COFD[7816] = -1.66433391E+01; + COFD[7817] = 3.75528739E+00; + COFD[7818] = -1.83648747E-01; + COFD[7819] = 4.44922718E-03; + COFD[7820] = -2.13211457E+01; + COFD[7821] = 5.48664536E+00; + COFD[7822] = -4.59202364E-01; + COFD[7823] = 1.83905996E-02; + COFD[7824] = -1.83712024E+01; + COFD[7825] = 3.89136305E+00; + COFD[7826] = -2.04539678E-01; + COFD[7827] = 5.47767494E-03; + COFD[7828] = -1.70190606E+01; + COFD[7829] = 3.18129500E+00; + COFD[7830] = -9.79323017E-02; + COFD[7831] = 3.07241731E-04; + COFD[7832] = -1.66594961E+01; + COFD[7833] = 2.92467951E+00; + COFD[7834] = -6.02468024E-02; + COFD[7835] = -1.49200554E-03; + COFD[7836] = -2.04837275E+01; + COFD[7837] = 5.23511316E+00; + COFD[7838] = -4.55430278E-01; + COFD[7839] = 1.93749238E-02; + COFD[7840] = -2.12283132E+01; + COFD[7841] = 5.44680905E+00; + COFD[7842] = -4.76469936E-01; + COFD[7843] = 2.00301629E-02; + COFD[7844] = -9.61743083E+00; + COFD[7845] = -2.71960054E-01; + COFD[7846] = 3.99769857E-01; + COFD[7847] = -2.30453054E-02; + COFD[7848] = -1.33446256E+01; + COFD[7849] = 1.39608487E+00; + COFD[7850] = 1.62377977E-01; + COFD[7851] = -1.20335230E-02; + COFD[7852] = -1.89428039E+01; + COFD[7853] = 4.11490576E+00; + COFD[7854] = -2.38333952E-01; + COFD[7855] = 7.12818549E-03; + COFD[7856] = -1.93999876E+01; + COFD[7857] = 5.02567894E+00; + COFD[7858] = -4.32045169E-01; + COFD[7859] = 1.85132214E-02; + COFD[7860] = -2.12561878E+01; + COFD[7861] = 5.02655210E+00; + COFD[7862] = -3.80484710E-01; + COFD[7863] = 1.42237445E-02; + COFD[7864] = -2.10777067E+01; + COFD[7865] = 4.91759395E+00; + COFD[7866] = -3.63243795E-01; + COFD[7867] = 1.33534426E-02; + COFD[7868] = -1.93788167E+01; + COFD[7869] = 5.02567894E+00; + COFD[7870] = -4.32045169E-01; + COFD[7871] = 1.85132214E-02; + COFD[7872] = -1.91063851E+01; + COFD[7873] = 4.86821670E+00; + COFD[7874] = -4.13144121E-01; + COFD[7875] = 1.77546701E-02; + COFD[7876] = -2.17739766E+01; + COFD[7877] = 5.60446592E+00; + COFD[7878] = -4.88533521E-01; + COFD[7879] = 2.02225721E-02; + COFD[7880] = -2.14224305E+01; + COFD[7881] = 5.54010695E+00; + COFD[7882] = -4.86437421E-01; + COFD[7883] = 2.03779949E-02; + COFD[7884] = -2.09924698E+01; + COFD[7885] = 5.39401640E+00; + COFD[7886] = -4.72026580E-01; + COFD[7887] = 1.99336592E-02; + COFD[7888] = -1.94610714E+01; + COFD[7889] = 4.86821670E+00; + COFD[7890] = -4.13144121E-01; + COFD[7891] = 1.77546701E-02; + COFD[7892] = -2.19965754E+01; + COFD[7893] = 5.49642957E+00; + COFD[7894] = -4.61132993E-01; + COFD[7895] = 1.85004773E-02; + COFD[7896] = -1.94695336E+01; + COFD[7897] = 4.86821670E+00; + COFD[7898] = -4.13144121E-01; + COFD[7899] = 1.77546701E-02; + COFD[7900] = -2.20057654E+01; + COFD[7901] = 5.58446511E+00; + COFD[7902] = -4.79399331E-01; + COFD[7903] = 1.95652693E-02; + COFD[7904] = -2.20996478E+01; + COFD[7905] = 5.57484476E+00; + COFD[7906] = -4.77093049E-01; + COFD[7907] = 1.94230985E-02; + COFD[7908] = -2.19207310E+01; + COFD[7909] = 5.45216133E+00; + COFD[7910] = -4.52916925E-01; + COFD[7911] = 1.80456400E-02; + COFD[7912] = -2.05045498E+01; + COFD[7913] = 5.23843909E+00; + COFD[7914] = -4.55815614E-01; + COFD[7915] = 1.93898040E-02; + COFD[7916] = -2.14033214E+01; + COFD[7917] = 5.55346617E+00; + COFD[7918] = -4.87783156E-01; + COFD[7919] = 2.04210886E-02; + COFD[7920] = -2.14391914E+01; + COFD[7921] = 5.56531152E+00; + COFD[7922] = -4.88789821E-01; + COFD[7923] = 2.04437116E-02; + COFD[7924] = -1.93957955E+01; + COFD[7925] = 4.10954793E+00; + COFD[7926] = -2.37523329E-01; + COFD[7927] = 7.08858141E-03; + COFD[7928] = -1.93998145E+01; + COFD[7929] = 4.10954793E+00; + COFD[7930] = -2.37523329E-01; + COFD[7931] = 7.08858141E-03; + COFD[7932] = -2.14160667E+01; + COFD[7933] = 5.56531152E+00; + COFD[7934] = -4.88789821E-01; + COFD[7935] = 2.04437116E-02; + COFD[7936] = -1.90328637E+01; + COFD[7937] = 3.99221757E+00; + COFD[7938] = -2.19854880E-01; + COFD[7939] = 6.22736279E-03; + COFD[7940] = -1.90413276E+01; + COFD[7941] = 3.99221757E+00; + COFD[7942] = -2.19854880E-01; + COFD[7943] = 6.22736279E-03; + COFD[7944] = -2.17783194E+01; + COFD[7945] = 5.47519298E+00; + COFD[7946] = -4.57113040E-01; + COFD[7947] = 1.82758312E-02; + COFD[7948] = -2.01801599E+01; + COFD[7949] = 4.53183330E+00; + COFD[7950] = -3.02186760E-01; + COFD[7951] = 1.02756490E-02; + COFD[7952] = -2.18931333E+01; + COFD[7953] = 5.47519298E+00; + COFD[7954] = -4.57113040E-01; + COFD[7955] = 1.82758312E-02; + COFD[7956] = -1.93136681E+01; + COFD[7957] = 4.10954793E+00; + COFD[7958] = -2.37523329E-01; + COFD[7959] = 7.08858141E-03; + COFD[7960] = -2.19615526E+01; + COFD[7961] = 5.43750833E+00; + COFD[7962] = -4.50273329E-01; + COFD[7963] = 1.79013718E-02; + COFD[7964] = -2.19699976E+01; + COFD[7965] = 5.43750833E+00; + COFD[7966] = -4.50273329E-01; + COFD[7967] = 1.79013718E-02; + COFD[7968] = -2.16814654E+01; + COFD[7969] = 5.36811769E+00; + COFD[7970] = -4.37727086E-01; + COFD[7971] = 1.72167686E-02; + COFD[7972] = -2.00963017E+01; + COFD[7973] = 4.41511629E+00; + COFD[7974] = -2.84086963E-01; + COFD[7975] = 9.37586971E-03; + COFD[7976] = -2.00914970E+01; + COFD[7977] = 4.41511629E+00; + COFD[7978] = -2.84086963E-01; + COFD[7979] = 9.37586971E-03; + COFD[7980] = -2.16715459E+01; + COFD[7981] = 5.36811769E+00; + COFD[7982] = -4.37727086E-01; + COFD[7983] = 1.72167686E-02; + COFD[7984] = -2.01801599E+01; + COFD[7985] = 4.53183330E+00; + COFD[7986] = -3.02186760E-01; + COFD[7987] = 1.02756490E-02; + COFD[7988] = -1.98087325E+01; + COFD[7989] = 4.18758010E+00; + COFD[7990] = -2.49327776E-01; + COFD[7991] = 7.66559103E-03; + COFD[7992] = -1.98113552E+01; + COFD[7993] = 4.18758010E+00; + COFD[7994] = -2.49327776E-01; + COFD[7995] = 7.66559103E-03; + COFD[7996] = -1.97545845E+01; + COFD[7997] = 4.18758010E+00; + COFD[7998] = -2.49327776E-01; + COFD[7999] = 7.66559103E-03; + COFD[8000] = -2.01009300E+01; + COFD[8001] = 4.41511629E+00; + COFD[8002] = -2.84086963E-01; + COFD[8003] = 9.37586971E-03; + COFD[8004] = -2.14204113E+01; + COFD[8005] = 5.59268435E+00; + COFD[8006] = -4.91232974E-01; + COFD[8007] = 2.05064746E-02; + COFD[8008] = -2.17871702E+01; + COFD[8009] = 5.19232842E+00; + COFD[8010] = -4.07643284E-01; + COFD[8011] = 1.56246434E-02; + COFD[8012] = -2.17825494E+01; + COFD[8013] = 5.19232842E+00; + COFD[8014] = -4.07643284E-01; + COFD[8015] = 1.56246434E-02; + COFD[8016] = -1.82289590E+01; + COFD[8017] = 3.59760627E+00; + COFD[8018] = -1.59809307E-01; + COFD[8019] = 3.28676045E-03; + COFD[8020] = -2.20553126E+01; + COFD[8021] = 5.49642957E+00; + COFD[8022] = -4.61132993E-01; + COFD[8023] = 1.85004773E-02; + COFD[8024] = -1.98244125E+01; + COFD[8025] = 4.11158627E+00; + COFD[8026] = -2.37831519E-01; + COFD[8027] = 7.10363413E-03; + COFD[8028] = -2.17825494E+01; + COFD[8029] = 5.19232842E+00; + COFD[8030] = -4.07643284E-01; + COFD[8031] = 1.56246434E-02; + COFD[8032] = -2.15702394E+01; + COFD[8033] = 5.16868516E+00; + COFD[8034] = -4.03721581E-01; + COFD[8035] = 1.54206640E-02; + COFD[8036] = -2.03761905E+01; + COFD[8037] = 4.42052429E+00; + COFD[8038] = -2.84918346E-01; + COFD[8039] = 9.41699476E-03; + COFD[8040] = -2.04196723E+01; + COFD[8041] = 4.42052429E+00; + COFD[8042] = -2.84918346E-01; + COFD[8043] = 9.41699476E-03; + COFD[8044] = -2.01339021E+01; + COFD[8045] = 4.26288736E+00; + COFD[8046] = -2.60750547E-01; + COFD[8047] = 8.22517339E-03; + COFD[8048] = -2.01058148E+01; + COFD[8049] = 4.23458126E+00; + COFD[8050] = -2.56439402E-01; + COFD[8051] = 8.01352157E-03; + COFD[8052] = -1.28044308E+01; + COFD[8053] = 2.80677775E+00; + COFD[8054] = -1.54228900E-01; + COFD[8055] = 6.88017863E-03; + COFD[8056] = -1.99138813E+01; + COFD[8057] = 5.18518706E+00; + COFD[8058] = -4.06462699E-01; + COFD[8059] = 1.55633596E-02; + COFD[8060] = -1.66439029E+01; + COFD[8061] = 3.75528739E+00; + COFD[8062] = -1.83648747E-01; + COFD[8063] = 4.44922718E-03; + COFD[8064] = -2.13271471E+01; + COFD[8065] = 5.48664536E+00; + COFD[8066] = -4.59202364E-01; + COFD[8067] = 1.83905996E-02; + COFD[8068] = -1.83774437E+01; + COFD[8069] = 3.89136305E+00; + COFD[8070] = -2.04539678E-01; + COFD[8071] = 5.47767494E-03; + COFD[8072] = -1.70255316E+01; + COFD[8073] = 3.18129500E+00; + COFD[8074] = -9.79323017E-02; + COFD[8075] = 3.07241731E-04; + COFD[8076] = -1.66683771E+01; + COFD[8077] = 2.92467951E+00; + COFD[8078] = -6.02468024E-02; + COFD[8079] = -1.49200554E-03; + COFD[8080] = -2.04920412E+01; + COFD[8081] = 5.23511316E+00; + COFD[8082] = -4.55430278E-01; + COFD[8083] = 1.93749238E-02; + COFD[8084] = -2.12381320E+01; + COFD[8085] = 5.44680905E+00; + COFD[8086] = -4.76469936E-01; + COFD[8087] = 2.00301629E-02; + COFD[8088] = -9.62657182E+00; + COFD[8089] = -2.71960054E-01; + COFD[8090] = 3.99769857E-01; + COFD[8091] = -2.30453054E-02; + COFD[8092] = -1.33536387E+01; + COFD[8093] = 1.39608487E+00; + COFD[8094] = 1.62377977E-01; + COFD[8095] = -1.20335230E-02; + COFD[8096] = -1.89490508E+01; + COFD[8097] = 4.11490576E+00; + COFD[8098] = -2.38333952E-01; + COFD[8099] = 7.12818549E-03; + COFD[8100] = -1.94059948E+01; + COFD[8101] = 5.02567894E+00; + COFD[8102] = -4.32045169E-01; + COFD[8103] = 1.85132214E-02; + COFD[8104] = -2.12665882E+01; + COFD[8105] = 5.02655210E+00; + COFD[8106] = -3.80484710E-01; + COFD[8107] = 1.42237445E-02; + COFD[8108] = -2.10881951E+01; + COFD[8109] = 4.91759395E+00; + COFD[8110] = -3.63243795E-01; + COFD[8111] = 1.33534426E-02; + COFD[8112] = -1.93845735E+01; + COFD[8113] = 5.02567894E+00; + COFD[8114] = -4.32045169E-01; + COFD[8115] = 1.85132214E-02; + COFD[8116] = -1.91118798E+01; + COFD[8117] = 4.86821670E+00; + COFD[8118] = -4.13144121E-01; + COFD[8119] = 1.77546701E-02; + COFD[8120] = -2.17827245E+01; + COFD[8121] = 5.60446592E+00; + COFD[8122] = -4.88533521E-01; + COFD[8123] = 2.02225721E-02; + COFD[8124] = -2.14310373E+01; + COFD[8125] = 5.54010695E+00; + COFD[8126] = -4.86437421E-01; + COFD[8127] = 2.03779949E-02; + COFD[8128] = -2.10013540E+01; + COFD[8129] = 5.39401640E+00; + COFD[8130] = -4.72026580E-01; + COFD[8131] = 1.99336592E-02; + COFD[8132] = -1.94695359E+01; + COFD[8133] = 4.86821670E+00; + COFD[8134] = -4.13144121E-01; + COFD[8135] = 1.77546701E-02; + COFD[8136] = -2.20067950E+01; + COFD[8137] = 5.49642957E+00; + COFD[8138] = -4.61132993E-01; + COFD[8139] = 1.85004773E-02; + COFD[8140] = -1.94781439E+01; + COFD[8141] = 4.86821670E+00; + COFD[8142] = -4.13144121E-01; + COFD[8143] = 1.77546701E-02; + COFD[8144] = -2.20145165E+01; + COFD[8145] = 5.58446511E+00; + COFD[8146] = -4.79399331E-01; + COFD[8147] = 1.95652693E-02; + COFD[8148] = -2.21085353E+01; + COFD[8149] = 5.57484476E+00; + COFD[8150] = -4.77093049E-01; + COFD[8151] = 1.94230985E-02; + COFD[8152] = -2.19309504E+01; + COFD[8153] = 5.45216133E+00; + COFD[8154] = -4.52916925E-01; + COFD[8155] = 1.80456400E-02; + COFD[8156] = -2.05128629E+01; + COFD[8157] = 5.23843909E+00; + COFD[8158] = -4.55815614E-01; + COFD[8159] = 1.93898040E-02; + COFD[8160] = -2.14093335E+01; + COFD[8161] = 5.55346617E+00; + COFD[8162] = -4.87783156E-01; + COFD[8163] = 2.04210886E-02; + COFD[8164] = -2.14449532E+01; + COFD[8165] = 5.56531152E+00; + COFD[8166] = -4.88789821E-01; + COFD[8167] = 2.04437116E-02; + COFD[8168] = -1.94062855E+01; + COFD[8169] = 4.10954793E+00; + COFD[8170] = -2.37523329E-01; + COFD[8171] = 7.08858141E-03; + COFD[8172] = -1.94103902E+01; + COFD[8173] = 4.10954793E+00; + COFD[8174] = -2.37523329E-01; + COFD[8175] = 7.08858141E-03; + COFD[8176] = -2.14215667E+01; + COFD[8177] = 5.56531152E+00; + COFD[8178] = -4.88789821E-01; + COFD[8179] = 2.04437116E-02; + COFD[8180] = -1.90413276E+01; + COFD[8181] = 3.99221757E+00; + COFD[8182] = -2.19854880E-01; + COFD[8183] = 6.22736279E-03; + COFD[8184] = -1.90499374E+01; + COFD[8185] = 3.99221757E+00; + COFD[8186] = -2.19854880E-01; + COFD[8187] = 6.22736279E-03; + COFD[8188] = -2.17866392E+01; + COFD[8189] = 5.47519298E+00; + COFD[8190] = -4.57113040E-01; + COFD[8191] = 1.82758312E-02; + COFD[8192] = -2.01889105E+01; + COFD[8193] = 4.53183330E+00; + COFD[8194] = -3.02186760E-01; + COFD[8195] = 1.02756490E-02; + COFD[8196] = -2.19036234E+01; + COFD[8197] = 5.47519298E+00; + COFD[8198] = -4.57113040E-01; + COFD[8199] = 1.82758312E-02; + COFD[8200] = -1.93225550E+01; + COFD[8201] = 4.10954793E+00; + COFD[8202] = -2.37523329E-01; + COFD[8203] = 7.08858141E-03; + COFD[8204] = -2.19700230E+01; + COFD[8205] = 5.43750833E+00; + COFD[8206] = -4.50273329E-01; + COFD[8207] = 1.79013718E-02; + COFD[8208] = -2.19786136E+01; + COFD[8209] = 5.43750833E+00; + COFD[8210] = -4.50273329E-01; + COFD[8211] = 1.79013718E-02; + COFD[8212] = -2.16896292E+01; + COFD[8213] = 5.36811769E+00; + COFD[8214] = -4.37727086E-01; + COFD[8215] = 1.72167686E-02; + COFD[8216] = -2.01064300E+01; + COFD[8217] = 4.41511629E+00; + COFD[8218] = -2.84086963E-01; + COFD[8219] = 9.37586971E-03; + COFD[8220] = -2.01015275E+01; + COFD[8221] = 4.41511629E+00; + COFD[8222] = -2.84086963E-01; + COFD[8223] = 9.37586971E-03; + COFD[8224] = -2.16795481E+01; + COFD[8225] = 5.36811769E+00; + COFD[8226] = -4.37727086E-01; + COFD[8227] = 1.72167686E-02; + COFD[8228] = -2.01889105E+01; + COFD[8229] = 4.53183330E+00; + COFD[8230] = -3.02186760E-01; + COFD[8231] = 1.02756490E-02; + COFD[8232] = -1.98202421E+01; + COFD[8233] = 4.18758010E+00; + COFD[8234] = -2.49327776E-01; + COFD[8235] = 7.66559103E-03; + COFD[8236] = -1.98229261E+01; + COFD[8237] = 4.18758010E+00; + COFD[8238] = -2.49327776E-01; + COFD[8239] = 7.66559103E-03; + COFD[8240] = -1.97649005E+01; + COFD[8241] = 4.18758010E+00; + COFD[8242] = -2.49327776E-01; + COFD[8243] = 7.66559103E-03; + COFD[8244] = -2.01111534E+01; + COFD[8245] = 4.41511629E+00; + COFD[8246] = -2.84086963E-01; + COFD[8247] = 9.37586971E-03; + COFD[8248] = -2.14303411E+01; + COFD[8249] = 5.59268435E+00; + COFD[8250] = -4.91232974E-01; + COFD[8251] = 2.05064746E-02; + COFD[8252] = -2.17973977E+01; + COFD[8253] = 5.19232842E+00; + COFD[8254] = -4.07643284E-01; + COFD[8255] = 1.56246434E-02; + COFD[8256] = -2.17926818E+01; + COFD[8257] = 5.19232842E+00; + COFD[8258] = -4.07643284E-01; + COFD[8259] = 1.56246434E-02; + COFD[8260] = -1.82372758E+01; + COFD[8261] = 3.59760627E+00; + COFD[8262] = -1.59809307E-01; + COFD[8263] = 3.28676045E-03; + COFD[8264] = -2.20668209E+01; + COFD[8265] = 5.49642957E+00; + COFD[8266] = -4.61132993E-01; + COFD[8267] = 1.85004773E-02; + COFD[8268] = -1.98366682E+01; + COFD[8269] = 4.11158627E+00; + COFD[8270] = -2.37831519E-01; + COFD[8271] = 7.10363413E-03; + COFD[8272] = -2.17926818E+01; + COFD[8273] = 5.19232842E+00; + COFD[8274] = -4.07643284E-01; + COFD[8275] = 1.56246434E-02; + COFD[8276] = -2.15802742E+01; + COFD[8277] = 5.16868516E+00; + COFD[8278] = -4.03721581E-01; + COFD[8279] = 1.54206640E-02; + COFD[8280] = -2.03884462E+01; + COFD[8281] = 4.42052429E+00; + COFD[8282] = -2.84918346E-01; + COFD[8283] = 9.41699476E-03; + COFD[8284] = -2.04330565E+01; + COFD[8285] = 4.42052429E+00; + COFD[8286] = -2.84918346E-01; + COFD[8287] = 9.41699476E-03; + COFD[8288] = -2.01460631E+01; + COFD[8289] = 4.26288736E+00; + COFD[8290] = -2.60750547E-01; + COFD[8291] = 8.22517339E-03; + COFD[8292] = -2.01186744E+01; + COFD[8293] = 4.23458126E+00; + COFD[8294] = -2.56439402E-01; + COFD[8295] = 8.01352157E-03; + COFD[8296] = -1.12028425E+01; + COFD[8297] = 2.19692366E+00; + COFD[8298] = -7.20367063E-02; + COFD[8299] = 3.18018707E-03; + COFD[8300] = -2.01140369E+01; + COFD[8301] = 5.57271363E+00; + COFD[8302] = -4.89372545E-01; + COFD[8303] = 2.04540441E-02; + COFD[8304] = -1.97613794E+01; + COFD[8305] = 5.39499776E+00; + COFD[8306] = -4.42432444E-01; + COFD[8307] = 1.74692203E-02; + COFD[8308] = -2.03871559E+01; + COFD[8309] = 5.37680049E+00; + COFD[8310] = -4.70723258E-01; + COFD[8311] = 1.99146081E-02; + COFD[8312] = -2.12767073E+01; + COFD[8313] = 5.44234939E+00; + COFD[8314] = -4.51144215E-01; + COFD[8315] = 1.79488154E-02; + COFD[8316] = -2.10068723E+01; + COFD[8317] = 5.18360873E+00; + COFD[8318] = -4.06202270E-01; + COFD[8319] = 1.55498514E-02; + COFD[8320] = -2.10225345E+01; + COFD[8321] = 5.08229479E+00; + COFD[8322] = -3.89506066E-01; + COFD[8323] = 1.46854310E-02; + COFD[8324] = -1.78915878E+01; + COFD[8325] = 4.34783995E+00; + COFD[8326] = -3.50433116E-01; + COFD[8327] = 1.52309711E-02; + COFD[8328] = -1.89000409E+01; + COFD[8329] = 4.69504199E+00; + COFD[8330] = -3.92875140E-01; + COFD[8331] = 1.69649943E-02; + COFD[8332] = -1.70467863E+01; + COFD[8333] = 3.09748997E+00; + COFD[8334] = -8.55850464E-02; + COFD[8335] = -2.82557611E-04; + COFD[8336] = -1.94449945E+01; + COFD[8337] = 4.25616055E+00; + COFD[8338] = -2.59721621E-01; + COFD[8339] = 8.17455029E-03; + COFD[8340] = -2.14554085E+01; + COFD[8341] = 5.49954241E+00; + COFD[8342] = -4.61923217E-01; + COFD[8343] = 1.85498638E-02; + COFD[8344] = -1.68038304E+01; + COFD[8345] = 4.11954900E+00; + COFD[8346] = -3.22470391E-01; + COFD[8347] = 1.40859564E-02; + COFD[8348] = -2.18998197E+01; + COFD[8349] = 5.60915557E+00; + COFD[8350] = -4.91375208E-01; + COFD[8351] = 2.04340880E-02; + COFD[8352] = -2.19716064E+01; + COFD[8353] = 5.60952432E+00; + COFD[8354] = -4.89772776E-01; + COFD[8355] = 2.02996344E-02; + COFD[8356] = -1.67829100E+01; + COFD[8357] = 4.11954900E+00; + COFD[8358] = -3.22470391E-01; + COFD[8359] = 1.40859564E-02; + COFD[8360] = -1.65737166E+01; + COFD[8361] = 3.97643927E+00; + COFD[8362] = -3.04329729E-01; + COFD[8363] = 1.33151803E-02; + COFD[8364] = -1.98482418E+01; + COFD[8365] = 5.04656060E+00; + COFD[8366] = -4.34494805E-01; + COFD[8367] = 1.86091155E-02; + COFD[8368] = -1.90830870E+01; + COFD[8369] = 4.79203814E+00; + COFD[8370] = -4.04267572E-01; + COFD[8371] = 1.74106078E-02; + COFD[8372] = -1.85142366E+01; + COFD[8373] = 4.57087115E+00; + COFD[8374] = -3.77646752E-01; + COFD[8375] = 1.63401140E-02; + COFD[8376] = -1.69272372E+01; + COFD[8377] = 3.97643927E+00; + COFD[8378] = -3.04329729E-01; + COFD[8379] = 1.33151803E-02; + COFD[8380] = -2.10271807E+01; + COFD[8381] = 5.37007354E+00; + COFD[8382] = -4.70253376E-01; + COFD[8383] = 1.99105715E-02; + COFD[8384] = -1.69355553E+01; + COFD[8385] = 3.97643927E+00; + COFD[8386] = -3.04329729E-01; + COFD[8387] = 1.33151803E-02; + COFD[8388] = -2.04744654E+01; + COFD[8389] = 5.20758142E+00; + COFD[8390] = -4.52228888E-01; + COFD[8391] = 1.92507666E-02; + COFD[8392] = -2.06610750E+01; + COFD[8393] = 5.23890515E+00; + COFD[8394] = -4.55869588E-01; + COFD[8395] = 1.93918873E-02; + COFD[8396] = -2.11033850E+01; + COFD[8397] = 5.39439999E+00; + COFD[8398] = -4.72050184E-01; + COFD[8399] = 1.99336257E-02; + COFD[8400] = -1.79127672E+01; + COFD[8401] = 4.35148286E+00; + COFD[8402] = -3.50886647E-01; + COFD[8403] = 1.52498573E-02; + COFD[8404] = -1.90714672E+01; + COFD[8405] = 4.80830699E+00; + COFD[8406] = -4.06171933E-01; + COFD[8407] = 1.74848791E-02; + COFD[8408] = -1.91236366E+01; + COFD[8409] = 4.82869066E+00; + COFD[8410] = -4.08564514E-01; + COFD[8411] = 1.75784675E-02; + COFD[8412] = -2.19184773E+01; + COFD[8413] = 5.49906960E+00; + COFD[8414] = -4.61793001E-01; + COFD[8415] = 1.85415189E-02; + COFD[8416] = -2.19224124E+01; + COFD[8417] = 5.49906960E+00; + COFD[8418] = -4.61793001E-01; + COFD[8419] = 1.85415189E-02; + COFD[8420] = -1.91007739E+01; + COFD[8421] = 4.82869066E+00; + COFD[8422] = -4.08564514E-01; + COFD[8423] = 1.75784675E-02; + COFD[8424] = -2.17783194E+01; + COFD[8425] = 5.47519298E+00; + COFD[8426] = -4.57113040E-01; + COFD[8427] = 1.82758312E-02; + COFD[8428] = -2.17866392E+01; + COFD[8429] = 5.47519298E+00; + COFD[8430] = -4.57113040E-01; + COFD[8431] = 1.82758312E-02; + COFD[8432] = -2.08843749E+01; + COFD[8433] = 5.38250415E+00; + COFD[8434] = -4.71144140E-01; + COFD[8435] = 1.99199779E-02; + COFD[8436] = -2.19147934E+01; + COFD[8437] = 5.58503445E+00; + COFD[8438] = -4.79552117E-01; + COFD[8439] = 1.95750393E-02; + COFD[8440] = -2.09970495E+01; + COFD[8441] = 5.38250415E+00; + COFD[8442] = -4.71144140E-01; + COFD[8443] = 1.99199779E-02; + COFD[8444] = -2.18379284E+01; + COFD[8445] = 5.49906960E+00; + COFD[8446] = -4.61793001E-01; + COFD[8447] = 1.85415189E-02; + COFD[8448] = -2.11941357E+01; + COFD[8449] = 5.40060531E+00; + COFD[8450] = -4.72449699E-01; + COFD[8451] = 1.99345817E-02; + COFD[8452] = -2.12024367E+01; + COFD[8453] = 5.40060531E+00; + COFD[8454] = -4.72449699E-01; + COFD[8455] = 1.99345817E-02; + COFD[8456] = -2.11533624E+01; + COFD[8457] = 5.43893233E+00; + COFD[8458] = -4.75546039E-01; + COFD[8459] = 1.99938690E-02; + COFD[8460] = -2.20456090E+01; + COFD[8461] = 5.56049839E+00; + COFD[8462] = -4.74367872E-01; + COFD[8463] = 1.92702787E-02; + COFD[8464] = -2.20409005E+01; + COFD[8465] = 5.56049839E+00; + COFD[8466] = -4.74367872E-01; + COFD[8467] = 1.92702787E-02; + COFD[8468] = -2.11436031E+01; + COFD[8469] = 5.43893233E+00; + COFD[8470] = -4.75546039E-01; + COFD[8471] = 1.99938690E-02; + COFD[8472] = -2.19147934E+01; + COFD[8473] = 5.58503445E+00; + COFD[8474] = -4.79552117E-01; + COFD[8475] = 1.95750393E-02; + COFD[8476] = -2.21629205E+01; + COFD[8477] = 5.50506115E+00; + COFD[8478] = -4.63563533E-01; + COFD[8479] = 1.86575247E-02; + COFD[8480] = -2.21654834E+01; + COFD[8481] = 5.50506115E+00; + COFD[8482] = -4.63563533E-01; + COFD[8483] = 1.86575247E-02; + COFD[8484] = -2.21099420E+01; + COFD[8485] = 5.50506115E+00; + COFD[8486] = -4.63563533E-01; + COFD[8487] = 1.86575247E-02; + COFD[8488] = -2.20501438E+01; + COFD[8489] = 5.56049839E+00; + COFD[8490] = -4.74367872E-01; + COFD[8491] = 1.92702787E-02; + COFD[8492] = -1.91380322E+01; + COFD[8493] = 4.87703209E+00; + COFD[8494] = -4.14222202E-01; + COFD[8495] = 1.77987878E-02; + COFD[8496] = -2.19672145E+01; + COFD[8497] = 5.57026255E+00; + COFD[8498] = -4.89178491E-01; + COFD[8499] = 2.04505218E-02; + COFD[8500] = -2.19626871E+01; + COFD[8501] = 5.57026255E+00; + COFD[8502] = -4.89178491E-01; + COFD[8503] = 2.04505218E-02; + COFD[8504] = -2.15770159E+01; + COFD[8505] = 5.33381390E+00; + COFD[8506] = -4.31852786E-01; + COFD[8507] = 1.69055954E-02; + COFD[8508] = -2.10846550E+01; + COFD[8509] = 5.37007354E+00; + COFD[8510] = -4.70253376E-01; + COFD[8511] = 1.99105715E-02; + COFD[8512] = -2.23450686E+01; + COFD[8513] = 5.49927389E+00; + COFD[8514] = -4.61845436E-01; + COFD[8515] = 1.85448066E-02; + COFD[8516] = -2.19626871E+01; + COFD[8517] = 5.57026255E+00; + COFD[8518] = -4.89178491E-01; + COFD[8519] = 2.04505218E-02; + COFD[8520] = -2.18233152E+01; + COFD[8521] = 5.57940140E+00; + COFD[8522] = -4.89964112E-01; + COFD[8523] = 2.04689539E-02; + COFD[8524] = -2.23164765E+01; + COFD[8525] = 5.56206434E+00; + COFD[8526] = -4.74660059E-01; + COFD[8527] = 1.92865159E-02; + COFD[8528] = -2.23588608E+01; + COFD[8529] = 5.56206434E+00; + COFD[8530] = -4.74660059E-01; + COFD[8531] = 1.92865159E-02; + COFD[8532] = -2.23453726E+01; + COFD[8533] = 5.51955083E+00; + COFD[8534] = -4.66538424E-01; + COFD[8535] = 1.88304070E-02; + COFD[8536] = -2.23673539E+01; + COFD[8537] = 5.51274249E+00; + COFD[8538] = -4.65211755E-01; + COFD[8539] = 1.87551544E-02; + COFD[8540] = -1.26266203E+01; + COFD[8541] = 2.72716229E+00; + COFD[8542] = -1.44028410E-01; + COFD[8543] = 6.44452753E-03; + COFD[8544] = -2.01533613E+01; + COFD[8545] = 5.30680536E+00; + COFD[8546] = -4.27249375E-01; + COFD[8547] = 1.66624789E-02; + COFD[8548] = -1.71711107E+01; + COFD[8549] = 3.99320895E+00; + COFD[8550] = -2.20003552E-01; + COFD[8551] = 6.23458504E-03; + COFD[8552] = -2.14228044E+01; + COFD[8553] = 5.55398840E+00; + COFD[8554] = -4.73143245E-01; + COFD[8555] = 1.92019917E-02; + COFD[8556] = -1.73675170E+01; + COFD[8557] = 3.39359486E+00; + COFD[8558] = -1.30431479E-01; + COFD[8559] = 1.95481403E-03; + COFD[8560] = -1.64045655E+01; + COFD[8561] = 2.89237199E+00; + COFD[8562] = -5.73821276E-02; + COFD[8563] = -1.51675871E-03; + COFD[8564] = -1.78587597E+01; + COFD[8565] = 3.46012129E+00; + COFD[8566] = -1.39321422E-01; + COFD[8567] = 2.29713028E-03; + COFD[8568] = -2.02341772E+01; + COFD[8569] = 5.13953239E+00; + COFD[8570] = -4.45176192E-01; + COFD[8571] = 1.90172140E-02; + COFD[8572] = -2.10509435E+01; + COFD[8573] = 5.38473930E+00; + COFD[8574] = -4.71310853E-01; + COFD[8575] = 1.99222346E-02; + COFD[8576] = -1.11126030E+01; + COFD[8577] = 3.90113957E-01; + COFD[8578] = 3.02700955E-01; + COFD[8579] = -1.83972666E-02; + COFD[8580] = -1.37463448E+01; + COFD[8581] = 1.56625302E+00; + COFD[8582] = 1.35712273E-01; + COFD[8583] = -1.06489262E-02; + COFD[8584] = -1.82953379E+01; + COFD[8585] = 3.82052323E+00; + COFD[8586] = -1.97327746E-01; + COFD[8587] = 5.27317946E-03; + COFD[8588] = -1.97755836E+01; + COFD[8589] = 5.13121224E+00; + COFD[8590] = -4.44310133E-01; + COFD[8591] = 1.89883550E-02; + COFD[8592] = -2.15492411E+01; + COFD[8593] = 5.20389756E+00; + COFD[8594] = -4.12553154E-01; + COFD[8595] = 1.59728058E-02; + COFD[8596] = -2.05808416E+01; + COFD[8597] = 4.70441666E+00; + COFD[8598] = -3.35148579E-01; + COFD[8599] = 1.21338314E-02; + COFD[8600] = -1.87654664E+01; + COFD[8601] = 4.79683898E+00; + COFD[8602] = -4.04829719E-01; + COFD[8603] = 1.74325475E-02; + COFD[8604] = -1.85705122E+01; + COFD[8605] = 4.67076124E+00; + COFD[8606] = -3.90022427E-01; + COFD[8607] = 1.68533953E-02; + COFD[8608] = -2.14475649E+01; + COFD[8609] = 5.32064919E+00; + COFD[8610] = -4.34921818E-01; + COFD[8611] = 1.72425743E-02; + COFD[8612] = -2.08540781E+01; + COFD[8613] = 5.33777847E+00; + COFD[8614] = -4.63800132E-01; + COFD[8615] = 1.95389214E-02; + COFD[8616] = -2.05238229E+01; + COFD[8617] = 5.23355494E+00; + COFD[8618] = -4.55249645E-01; + COFD[8619] = 1.93679438E-02; + COFD[8620] = -1.89290850E+01; + COFD[8621] = 4.67076124E+00; + COFD[8622] = -3.90022427E-01; + COFD[8623] = 1.68533953E-02; + COFD[8624] = -2.20875832E+01; + COFD[8625] = 5.58518321E+00; + COFD[8626] = -4.80534235E-01; + COFD[8627] = 1.96556393E-02; + COFD[8628] = -1.89378338E+01; + COFD[8629] = 4.67076124E+00; + COFD[8630] = -3.90022427E-01; + COFD[8631] = 1.68533953E-02; + COFD[8632] = -2.19466069E+01; + COFD[8633] = 5.60963444E+00; + COFD[8634] = -4.89805286E-01; + COFD[8635] = 2.03017681E-02; + COFD[8636] = -2.20824303E+01; + COFD[8637] = 5.58453994E+00; + COFD[8638] = -4.82219525E-01; + COFD[8639] = 1.97988793E-02; + COFD[8640] = -2.20411752E+01; + COFD[8641] = 5.52696780E+00; + COFD[8642] = -4.67978555E-01; + COFD[8643] = 1.89119357E-02; + COFD[8644] = -2.02642156E+01; + COFD[8645] = 5.14499744E+00; + COFD[8646] = -4.45694433E-01; + COFD[8647] = 1.90318647E-02; + COFD[8648] = -2.11383407E+01; + COFD[8649] = 5.45547108E+00; + COFD[8650] = -4.77406975E-01; + COFD[8651] = 2.00634422E-02; + COFD[8652] = -2.09612533E+01; + COFD[8653] = 5.40870099E+00; + COFD[8654] = -4.73017610E-01; + COFD[8655] = 1.99399066E-02; + COFD[8656] = -2.04462800E+01; + COFD[8657] = 4.60682543E+00; + COFD[8658] = -3.13971634E-01; + COFD[8659] = 1.08661011E-02; + COFD[8660] = -2.04504680E+01; + COFD[8661] = 4.60682543E+00; + COFD[8662] = -3.13971634E-01; + COFD[8663] = 1.08661011E-02; + COFD[8664] = -2.09376165E+01; + COFD[8665] = 5.40870099E+00; + COFD[8666] = -4.73017610E-01; + COFD[8667] = 1.99399066E-02; + COFD[8668] = -2.01801599E+01; + COFD[8669] = 4.53183330E+00; + COFD[8670] = -3.02186760E-01; + COFD[8671] = 1.02756490E-02; + COFD[8672] = -2.01889105E+01; + COFD[8673] = 4.53183330E+00; + COFD[8674] = -3.02186760E-01; + COFD[8675] = 1.02756490E-02; + COFD[8676] = -2.19147934E+01; + COFD[8677] = 5.58503445E+00; + COFD[8678] = -4.79552117E-01; + COFD[8679] = 1.95750393E-02; + COFD[8680] = -1.95876943E+01; + COFD[8681] = 4.27642977E+00; + COFD[8682] = -2.68040785E-01; + COFD[8683] = 8.77649540E-03; + COFD[8684] = -2.20338827E+01; + COFD[8685] = 5.58503445E+00; + COFD[8686] = -4.79552117E-01; + COFD[8687] = 1.95750393E-02; + COFD[8688] = -2.03609926E+01; + COFD[8689] = 4.60682543E+00; + COFD[8690] = -3.13971634E-01; + COFD[8691] = 1.08661011E-02; + COFD[8692] = -2.21384769E+01; + COFD[8693] = 5.56656297E+00; + COFD[8694] = -4.75500048E-01; + COFD[8695] = 1.93332291E-02; + COFD[8696] = -2.21472082E+01; + COFD[8697] = 5.56656297E+00; + COFD[8698] = -4.75500048E-01; + COFD[8699] = 1.93332291E-02; + COFD[8700] = -2.18947765E+01; + COFD[8701] = 5.51302074E+00; + COFD[8702] = -4.65263979E-01; + COFD[8703] = 1.87580679E-02; + COFD[8704] = -2.09272370E+01; + COFD[8705] = 4.82184721E+00; + COFD[8706] = -3.48128875E-01; + COFD[8707] = 1.25918978E-02; + COFD[8708] = -2.09222393E+01; + COFD[8709] = 4.82184721E+00; + COFD[8710] = -3.48128875E-01; + COFD[8711] = 1.25918978E-02; + COFD[8712] = -2.18845393E+01; + COFD[8713] = 5.51302074E+00; + COFD[8714] = -4.65263979E-01; + COFD[8715] = 1.87580679E-02; + COFD[8716] = -1.95876943E+01; + COFD[8717] = 4.27642977E+00; + COFD[8718] = -2.68040785E-01; + COFD[8719] = 8.77649540E-03; + COFD[8720] = -2.07921114E+01; + COFD[8721] = 4.65728078E+00; + COFD[8722] = -3.22002062E-01; + COFD[8723] = 1.12723316E-02; + COFD[8724] = -2.07948552E+01; + COFD[8725] = 4.65728078E+00; + COFD[8726] = -3.22002062E-01; + COFD[8727] = 1.12723316E-02; + COFD[8728] = -2.07356051E+01; + COFD[8729] = 4.65728078E+00; + COFD[8730] = -3.22002062E-01; + COFD[8731] = 1.12723316E-02; + COFD[8732] = -2.09320530E+01; + COFD[8733] = 4.82184721E+00; + COFD[8734] = -3.48128875E-01; + COFD[8735] = 1.25918978E-02; + COFD[8736] = -2.09241584E+01; + COFD[8737] = 5.42316225E+00; + COFD[8738] = -4.73702801E-01; + COFD[8739] = 1.99217718E-02; + COFD[8740] = -2.21761978E+01; + COFD[8741] = 5.41196486E+00; + COFD[8742] = -4.45632422E-01; + COFD[8743] = 1.76474237E-02; + COFD[8744] = -2.21713895E+01; + COFD[8745] = 5.41196486E+00; + COFD[8746] = -4.45632422E-01; + COFD[8747] = 1.76474237E-02; + COFD[8748] = -1.93995810E+01; + COFD[8749] = 4.14577053E+00; + COFD[8750] = -2.43003893E-01; + COFD[8751] = 7.35638742E-03; + COFD[8752] = -2.21488664E+01; + COFD[8753] = 5.58518321E+00; + COFD[8754] = -4.80534235E-01; + COFD[8755] = 1.96556393E-02; + COFD[8756] = -2.01632111E+01; + COFD[8757] = 4.29734054E+00; + COFD[8758] = -2.69996092E-01; + COFD[8759] = 8.82119324E-03; + COFD[8760] = -2.21713895E+01; + COFD[8761] = 5.41196486E+00; + COFD[8762] = -4.45632422E-01; + COFD[8763] = 1.76474237E-02; + COFD[8764] = -2.19873490E+01; + COFD[8765] = 5.39977369E+00; + COFD[8766] = -4.43340854E-01; + COFD[8767] = 1.75199613E-02; + COFD[8768] = -1.96644017E+01; + COFD[8769] = 4.10243990E+00; + COFD[8770] = -2.41017885E-01; + COFD[8771] = 7.43578670E-03; + COFD[8772] = -1.97101215E+01; + COFD[8773] = 4.10243990E+00; + COFD[8774] = -2.41017885E-01; + COFD[8775] = 7.43578670E-03; + COFD[8776] = -2.10615193E+01; + COFD[8777] = 4.70949316E+00; + COFD[8778] = -3.30249025E-01; + COFD[8779] = 1.16875502E-02; + COFD[8780] = -1.97650745E+01; + COFD[8781] = 4.10064199E+00; + COFD[8782] = -2.40931135E-01; + COFD[8783] = 7.43213546E-03; + COFD[8784] = -1.12286915E+01; + COFD[8785] = 2.19692366E+00; + COFD[8786] = -7.20367063E-02; + COFD[8787] = 3.18018707E-03; + COFD[8788] = -2.01277502E+01; + COFD[8789] = 5.57271363E+00; + COFD[8790] = -4.89372545E-01; + COFD[8791] = 2.04540441E-02; + COFD[8792] = -1.97684269E+01; + COFD[8793] = 5.39499776E+00; + COFD[8794] = -4.42432444E-01; + COFD[8795] = 1.74692203E-02; + COFD[8796] = -2.04663905E+01; + COFD[8797] = 5.37680049E+00; + COFD[8798] = -4.70723258E-01; + COFD[8799] = 1.99146081E-02; + COFD[8800] = -2.13593210E+01; + COFD[8801] = 5.44234939E+00; + COFD[8802] = -4.51144215E-01; + COFD[8803] = 1.79488154E-02; + COFD[8804] = -2.10927388E+01; + COFD[8805] = 5.18360873E+00; + COFD[8806] = -4.06202270E-01; + COFD[8807] = 1.55498514E-02; + COFD[8808] = -2.11435790E+01; + COFD[8809] = 5.08229479E+00; + COFD[8810] = -3.89506066E-01; + COFD[8811] = 1.46854310E-02; + COFD[8812] = -1.80041722E+01; + COFD[8813] = 4.34783995E+00; + COFD[8814] = -3.50433116E-01; + COFD[8815] = 1.52309711E-02; + COFD[8816] = -1.90353269E+01; + COFD[8817] = 4.69504199E+00; + COFD[8818] = -3.92875140E-01; + COFD[8819] = 1.69649943E-02; + COFD[8820] = -1.71717461E+01; + COFD[8821] = 3.09748997E+00; + COFD[8822] = -8.55850464E-02; + COFD[8823] = -2.82557611E-04; + COFD[8824] = -1.95680251E+01; + COFD[8825] = 4.25616055E+00; + COFD[8826] = -2.59721621E-01; + COFD[8827] = 8.17455029E-03; + COFD[8828] = -2.15381011E+01; + COFD[8829] = 5.49954241E+00; + COFD[8830] = -4.61923217E-01; + COFD[8831] = 1.85498638E-02; + COFD[8832] = -1.68831470E+01; + COFD[8833] = 4.11954900E+00; + COFD[8834] = -3.22470391E-01; + COFD[8835] = 1.40859564E-02; + COFD[8836] = -2.20441059E+01; + COFD[8837] = 5.60915557E+00; + COFD[8838] = -4.91375208E-01; + COFD[8839] = 2.04340880E-02; + COFD[8840] = -2.21172640E+01; + COFD[8841] = 5.60952432E+00; + COFD[8842] = -4.89772776E-01; + COFD[8843] = 2.02996344E-02; + COFD[8844] = -1.68587167E+01; + COFD[8845] = 4.11954900E+00; + COFD[8846] = -3.22470391E-01; + COFD[8847] = 1.40859564E-02; + COFD[8848] = -1.66458715E+01; + COFD[8849] = 3.97643927E+00; + COFD[8850] = -3.04329729E-01; + COFD[8851] = 1.33151803E-02; + COFD[8852] = -1.99672900E+01; + COFD[8853] = 5.04656060E+00; + COFD[8854] = -4.34494805E-01; + COFD[8855] = 1.86091155E-02; + COFD[8856] = -1.92000288E+01; + COFD[8857] = 4.79203814E+00; + COFD[8858] = -4.04267572E-01; + COFD[8859] = 1.74106078E-02; + COFD[8860] = -1.86353290E+01; + COFD[8861] = 4.57087115E+00; + COFD[8862] = -3.77646752E-01; + COFD[8863] = 1.63401140E-02; + COFD[8864] = -1.70420598E+01; + COFD[8865] = 3.97643927E+00; + COFD[8866] = -3.04329729E-01; + COFD[8867] = 1.33151803E-02; + COFD[8868] = -2.11686555E+01; + COFD[8869] = 5.37007354E+00; + COFD[8870] = -4.70253376E-01; + COFD[8871] = 1.99105715E-02; + COFD[8872] = -1.70525479E+01; + COFD[8873] = 3.97643927E+00; + COFD[8874] = -3.04329729E-01; + COFD[8875] = 1.33151803E-02; + COFD[8876] = -2.05935629E+01; + COFD[8877] = 5.20758142E+00; + COFD[8878] = -4.52228888E-01; + COFD[8879] = 1.92507666E-02; + COFD[8880] = -2.07822154E+01; + COFD[8881] = 5.23890515E+00; + COFD[8882] = -4.55869588E-01; + COFD[8883] = 1.93918873E-02; + COFD[8884] = -2.12448540E+01; + COFD[8885] = 5.39439999E+00; + COFD[8886] = -4.72050184E-01; + COFD[8887] = 1.99336257E-02; + COFD[8888] = -1.80253427E+01; + COFD[8889] = 4.35148286E+00; + COFD[8890] = -3.50886647E-01; + COFD[8891] = 1.52498573E-02; + COFD[8892] = -1.91508521E+01; + COFD[8893] = 4.80830699E+00; + COFD[8894] = -4.06171933E-01; + COFD[8895] = 1.74848791E-02; + COFD[8896] = -1.91995143E+01; + COFD[8897] = 4.82869066E+00; + COFD[8898] = -4.08564514E-01; + COFD[8899] = 1.75784675E-02; + COFD[8900] = -2.20641618E+01; + COFD[8901] = 5.49906960E+00; + COFD[8902] = -4.61793001E-01; + COFD[8903] = 1.85415189E-02; + COFD[8904] = -2.20694351E+01; + COFD[8905] = 5.49906960E+00; + COFD[8906] = -4.61793001E-01; + COFD[8907] = 1.85415189E-02; + COFD[8908] = -1.91730027E+01; + COFD[8909] = 4.82869066E+00; + COFD[8910] = -4.08564514E-01; + COFD[8911] = 1.75784675E-02; + COFD[8912] = -2.18931333E+01; + COFD[8913] = 5.47519298E+00; + COFD[8914] = -4.57113040E-01; + COFD[8915] = 1.82758312E-02; + COFD[8916] = -2.19036234E+01; + COFD[8917] = 5.47519298E+00; + COFD[8918] = -4.57113040E-01; + COFD[8919] = 1.82758312E-02; + COFD[8920] = -2.09970495E+01; + COFD[8921] = 5.38250415E+00; + COFD[8922] = -4.71144140E-01; + COFD[8923] = 1.99199779E-02; + COFD[8924] = -2.20338827E+01; + COFD[8925] = 5.58503445E+00; + COFD[8926] = -4.79552117E-01; + COFD[8927] = 1.95750393E-02; + COFD[8928] = -2.11427341E+01; + COFD[8929] = 5.38250415E+00; + COFD[8930] = -4.71144140E-01; + COFD[8931] = 1.99199779E-02; + COFD[8932] = -2.19590608E+01; + COFD[8933] = 5.49906960E+00; + COFD[8934] = -4.61793001E-01; + COFD[8935] = 1.85415189E-02; + COFD[8936] = -2.13090457E+01; + COFD[8937] = 5.40060531E+00; + COFD[8938] = -4.72449699E-01; + COFD[8939] = 1.99345817E-02; + COFD[8940] = -2.13195141E+01; + COFD[8941] = 5.40060531E+00; + COFD[8942] = -4.72449699E-01; + COFD[8943] = 1.99345817E-02; + COFD[8944] = -2.12637304E+01; + COFD[8945] = 5.43893233E+00; + COFD[8946] = -4.75546039E-01; + COFD[8947] = 1.99938690E-02; + COFD[8948] = -2.21856668E+01; + COFD[8949] = 5.56049839E+00; + COFD[8950] = -4.74367872E-01; + COFD[8951] = 1.92702787E-02; + COFD[8952] = -2.21794456E+01; + COFD[8953] = 5.56049839E+00; + COFD[8954] = -4.74367872E-01; + COFD[8955] = 1.92702787E-02; + COFD[8956] = -2.12515896E+01; + COFD[8957] = 5.43893233E+00; + COFD[8958] = -4.75546039E-01; + COFD[8959] = 1.99938690E-02; + COFD[8960] = -2.20338827E+01; + COFD[8961] = 5.58503445E+00; + COFD[8962] = -4.79552117E-01; + COFD[8963] = 1.95750393E-02; + COFD[8964] = -2.23247419E+01; + COFD[8965] = 5.50506115E+00; + COFD[8966] = -4.63563533E-01; + COFD[8967] = 1.86575247E-02; + COFD[8968] = -2.23282876E+01; + COFD[8969] = 5.50506115E+00; + COFD[8970] = -4.63563533E-01; + COFD[8971] = 1.86575247E-02; + COFD[8972] = -2.22529131E+01; + COFD[8973] = 5.50506115E+00; + COFD[8974] = -4.63563533E-01; + COFD[8975] = 1.86575247E-02; + COFD[8976] = -2.21916764E+01; + COFD[8977] = 5.56049839E+00; + COFD[8978] = -4.74367872E-01; + COFD[8979] = 1.92702787E-02; + COFD[8980] = -1.92750251E+01; + COFD[8981] = 4.87703209E+00; + COFD[8982] = -4.14222202E-01; + COFD[8983] = 1.77987878E-02; + COFD[8984] = -2.21088107E+01; + COFD[8985] = 5.57026255E+00; + COFD[8986] = -4.89178491E-01; + COFD[8987] = 2.04505218E-02; + COFD[8988] = -2.21028100E+01; + COFD[8989] = 5.57026255E+00; + COFD[8990] = -4.89178491E-01; + COFD[8991] = 2.04505218E-02; + COFD[8992] = -2.16896455E+01; + COFD[8993] = 5.33381390E+00; + COFD[8994] = -4.31852786E-01; + COFD[8995] = 1.69055954E-02; + COFD[8996] = -2.12464567E+01; + COFD[8997] = 5.37007354E+00; + COFD[8998] = -4.70253376E-01; + COFD[8999] = 1.99105715E-02; + COFD[9000] = -2.25189742E+01; + COFD[9001] = 5.49927389E+00; + COFD[9002] = -4.61845436E-01; + COFD[9003] = 1.85448066E-02; + COFD[9004] = -2.21028100E+01; + COFD[9005] = 5.57026255E+00; + COFD[9006] = -4.89178491E-01; + COFD[9007] = 2.04505218E-02; + COFD[9008] = -2.19619271E+01; + COFD[9009] = 5.57940140E+00; + COFD[9010] = -4.89964112E-01; + COFD[9011] = 2.04689539E-02; + COFD[9012] = -2.24903820E+01; + COFD[9013] = 5.56206434E+00; + COFD[9014] = -4.74660059E-01; + COFD[9015] = 1.92865159E-02; + COFD[9016] = -2.25515126E+01; + COFD[9017] = 5.56206434E+00; + COFD[9018] = -4.74660059E-01; + COFD[9019] = 1.92865159E-02; + COFD[9020] = -2.25177314E+01; + COFD[9021] = 5.51955083E+00; + COFD[9022] = -4.66538424E-01; + COFD[9023] = 1.88304070E-02; + COFD[9024] = -2.25512189E+01; + COFD[9025] = 5.51274249E+00; + COFD[9026] = -4.65211755E-01; + COFD[9027] = 1.87551544E-02; + COFD[9028] = -1.27574933E+01; + COFD[9029] = 2.78343759E+00; + COFD[9030] = -1.51239891E-01; + COFD[9031] = 6.75259809E-03; + COFD[9032] = -2.00056636E+01; + COFD[9033] = 5.23105395E+00; + COFD[9034] = -4.14222193E-01; + COFD[9035] = 1.59709624E-02; + COFD[9036] = -1.68366591E+01; + COFD[9037] = 3.84348277E+00; + COFD[9038] = -1.97186727E-01; + COFD[9039] = 5.11563898E-03; + COFD[9040] = -2.13558560E+01; + COFD[9041] = 5.50170033E+00; + COFD[9042] = -4.62605469E-01; + COFD[9043] = 1.85952510E-02; + COFD[9044] = -1.86112978E+01; + COFD[9045] = 3.99324794E+00; + COFD[9046] = -2.20009400E-01; + COFD[9047] = 6.23486913E-03; + COFD[9048] = -1.73040947E+01; + COFD[9049] = 3.30076573E+00; + COFD[9050] = -1.15643333E-01; + COFD[9051] = 1.15786554E-03; + COFD[9052] = -1.70342659E+01; + COFD[9053] = 3.07957371E+00; + COFD[9054] = -8.29530731E-02; + COFD[9055] = -4.08199184E-04; + COFD[9056] = -2.03944620E+01; + COFD[9057] = 5.19267047E+00; + COFD[9058] = -4.50481413E-01; + COFD[9059] = 1.91823447E-02; + COFD[9060] = -2.11717616E+01; + COFD[9061] = 5.41712776E+00; + COFD[9062] = -4.73394821E-01; + COFD[9063] = 1.99273933E-02; + COFD[9064] = -1.00304541E+01; + COFD[9065] = -1.07173991E-01; + COFD[9066] = 3.76576681E-01; + COFD[9067] = -2.19804722E-02; + COFD[9068] = -1.37372625E+01; + COFD[9069] = 1.55563608E+00; + COFD[9070] = 1.39449244E-01; + COFD[9071] = -1.09599405E-02; + COFD[9072] = -1.92040436E+01; + COFD[9073] = 4.22627146E+00; + COFD[9074] = -2.55181433E-01; + COFD[9075] = 7.95198535E-03; + COFD[9076] = -1.93066072E+01; + COFD[9077] = 4.98286777E+00; + COFD[9078] = -4.26970814E-01; + COFD[9079] = 1.83122917E-02; + COFD[9080] = -2.14106219E+01; + COFD[9081] = 5.08866657E+00; + COFD[9082] = -3.90537478E-01; + COFD[9083] = 1.47382569E-02; + COFD[9084] = -2.12702415E+01; + COFD[9085] = 4.99600957E+00; + COFD[9086] = -3.75604938E-01; + COFD[9087] = 1.39760603E-02; + COFD[9088] = -1.92847168E+01; + COFD[9089] = 4.98286777E+00; + COFD[9090] = -4.26970814E-01; + COFD[9091] = 1.83122917E-02; + COFD[9092] = -1.90236134E+01; + COFD[9093] = 4.83076737E+00; + COFD[9094] = -4.08802573E-01; + COFD[9095] = 1.75875241E-02; + COFD[9096] = -2.17999903E+01; + COFD[9097] = 5.61202855E+00; + COFD[9098] = -4.90777439E-01; + COFD[9099] = 2.03701468E-02; + COFD[9100] = -2.13584749E+01; + COFD[9101] = 5.50968951E+00; + COFD[9102] = -4.83370652E-01; + COFD[9103] = 2.02798340E-02; + COFD[9104] = -2.09635336E+01; + COFD[9105] = 5.37710408E+00; + COFD[9106] = -4.70743467E-01; + COFD[9107] = 1.99147079E-02; + COFD[9108] = -1.93860858E+01; + COFD[9109] = 4.83076737E+00; + COFD[9110] = -4.08802573E-01; + COFD[9111] = 1.75875241E-02; + COFD[9112] = -2.20276771E+01; + COFD[9113] = 5.50583166E+00; + COFD[9114] = -4.63753262E-01; + COFD[9115] = 1.86693462E-02; + COFD[9116] = -1.93949709E+01; + COFD[9117] = 4.83076737E+00; + COFD[9118] = -4.08802573E-01; + COFD[9119] = 1.75875241E-02; + COFD[9120] = -2.20132020E+01; + COFD[9121] = 5.58514538E+00; + COFD[9122] = -4.80745077E-01; + COFD[9123] = 1.96733087E-02; + COFD[9124] = -2.21288401E+01; + COFD[9125] = 5.58494028E+00; + COFD[9126] = -4.79781537E-01; + COFD[9127] = 1.95945003E-02; + COFD[9128] = -2.20066230E+01; + COFD[9129] = 5.48540187E+00; + COFD[9130] = -4.58962148E-01; + COFD[9131] = 1.83770355E-02; + COFD[9132] = -2.04155526E+01; + COFD[9133] = 5.19614628E+00; + COFD[9134] = -4.50889164E-01; + COFD[9135] = 1.91983328E-02; + COFD[9136] = -2.13341461E+01; + COFD[9137] = 5.52422470E+00; + COFD[9138] = -4.84872944E-01; + COFD[9139] = 2.03298213E-02; + COFD[9140] = -2.13788057E+01; + COFD[9141] = 5.54007827E+00; + COFD[9142] = -4.86434511E-01; + COFD[9143] = 2.03779006E-02; + COFD[9144] = -1.96675141E+01; + COFD[9145] = 4.22062499E+00; + COFD[9146] = -2.54326872E-01; + COFD[9147] = 7.91017784E-03; + COFD[9148] = -1.96717834E+01; + COFD[9149] = 4.22062499E+00; + COFD[9150] = -2.54326872E-01; + COFD[9151] = 7.91017784E-03; + COFD[9152] = -2.13549295E+01; + COFD[9153] = 5.54007827E+00; + COFD[9154] = -4.86434511E-01; + COFD[9155] = 2.03779006E-02; + COFD[9156] = -1.93136681E+01; + COFD[9157] = 4.10954793E+00; + COFD[9158] = -2.37523329E-01; + COFD[9159] = 7.08858141E-03; + COFD[9160] = -1.93225550E+01; + COFD[9161] = 4.10954793E+00; + COFD[9162] = -2.37523329E-01; + COFD[9163] = 7.08858141E-03; + COFD[9164] = -2.18379284E+01; + COFD[9165] = 5.49906960E+00; + COFD[9166] = -4.61793001E-01; + COFD[9167] = 1.85415189E-02; + COFD[9168] = -2.03609926E+01; + COFD[9169] = 4.60682543E+00; + COFD[9170] = -3.13971634E-01; + COFD[9171] = 1.08661011E-02; + COFD[9172] = -2.19590608E+01; + COFD[9173] = 5.49906960E+00; + COFD[9174] = -4.61793001E-01; + COFD[9175] = 1.85415189E-02; + COFD[9176] = -1.95807142E+01; + COFD[9177] = 4.22062499E+00; + COFD[9178] = -2.54326872E-01; + COFD[9179] = 7.91017784E-03; + COFD[9180] = -2.20417148E+01; + COFD[9181] = 5.47072190E+00; + COFD[9182] = -4.56301261E-01; + COFD[9183] = 1.82313566E-02; + COFD[9184] = -2.20505821E+01; + COFD[9185] = 5.47072190E+00; + COFD[9186] = -4.56301261E-01; + COFD[9187] = 1.82313566E-02; + COFD[9188] = -2.17659314E+01; + COFD[9189] = 5.40298848E+00; + COFD[9190] = -4.43954594E-01; + COFD[9191] = 1.75542998E-02; + COFD[9192] = -2.03097777E+01; + COFD[9193] = 4.50250781E+00; + COFD[9194] = -2.97622106E-01; + COFD[9195] = 1.00481473E-02; + COFD[9196] = -2.03046874E+01; + COFD[9197] = 4.50250781E+00; + COFD[9198] = -2.97622106E-01; + COFD[9199] = 1.00481473E-02; + COFD[9200] = -2.17555436E+01; + COFD[9201] = 5.40298848E+00; + COFD[9202] = -4.43954594E-01; + COFD[9203] = 1.75542998E-02; + COFD[9204] = -2.03609926E+01; + COFD[9205] = 4.60682543E+00; + COFD[9206] = -3.13971634E-01; + COFD[9207] = 1.08661011E-02; + COFD[9208] = -2.00653030E+01; + COFD[9209] = 4.29138907E+00; + COFD[9210] = -2.65108149E-01; + COFD[9211] = 8.43949637E-03; + COFD[9212] = -2.00681054E+01; + COFD[9213] = 4.29138907E+00; + COFD[9214] = -2.65108149E-01; + COFD[9215] = 8.43949637E-03; + COFD[9216] = -2.00076598E+01; + COFD[9217] = 4.29138907E+00; + COFD[9218] = -2.65108149E-01; + COFD[9219] = 8.43949637E-03; + COFD[9220] = -2.03146838E+01; + COFD[9221] = 4.50250781E+00; + COFD[9222] = -2.97622106E-01; + COFD[9223] = 1.00481473E-02; + COFD[9224] = -2.13809298E+01; + COFD[9225] = 5.56978987E+00; + COFD[9226] = -4.89141980E-01; + COFD[9227] = 2.04499210E-02; + COFD[9228] = -2.18968530E+01; + COFD[9229] = 5.23595129E+00; + COFD[9230] = -4.15079064E-01; + COFD[9231] = 1.60168286E-02; + COFD[9232] = -2.18919546E+01; + COFD[9233] = 5.23595129E+00; + COFD[9234] = -4.15079064E-01; + COFD[9235] = 1.60168286E-02; + COFD[9236] = -1.84958399E+01; + COFD[9237] = 3.70911349E+00; + COFD[9238] = -1.76610648E-01; + COFD[9239] = 4.10440582E-03; + COFD[9240] = -2.20901872E+01; + COFD[9241] = 5.50583166E+00; + COFD[9242] = -4.63753262E-01; + COFD[9243] = 1.86693462E-02; + COFD[9244] = -2.00998120E+01; + COFD[9245] = 4.22278378E+00; + COFD[9246] = -2.54653500E-01; + COFD[9247] = 7.92616085E-03; + COFD[9248] = -2.18919546E+01; + COFD[9249] = 5.23595129E+00; + COFD[9250] = -4.15079064E-01; + COFD[9251] = 1.60168286E-02; + COFD[9252] = -2.16946776E+01; + COFD[9253] = 5.21869603E+00; + COFD[9254] = -4.12084772E-01; + COFD[9255] = 1.58573035E-02; + COFD[9256] = -2.05932814E+01; + COFD[9257] = 4.50717028E+00; + COFD[9258] = -2.98347915E-01; + COFD[9259] = 1.00843213E-02; + COFD[9260] = -2.06400924E+01; + COFD[9261] = 4.50717028E+00; + COFD[9262] = -2.98347915E-01; + COFD[9263] = 1.00843213E-02; + COFD[9264] = -2.03699224E+01; + COFD[9265] = 4.35736390E+00; + COFD[9266] = -2.75209007E-01; + COFD[9267] = 8.93706208E-03; + COFD[9268] = -2.03482112E+01; + COFD[9269] = 4.33083619E+00; + COFD[9270] = -2.71138753E-01; + COFD[9271] = 8.73620166E-03; + COFD[9272] = -1.15618487E+01; + COFD[9273] = 2.23774809E+00; + COFD[9274] = -7.77498570E-02; + COFD[9275] = 3.44696867E-03; + COFD[9276] = -2.04842352E+01; + COFD[9277] = 5.59819404E+00; + COFD[9278] = -4.91684442E-01; + COFD[9279] = 2.05157922E-02; + COFD[9280] = -1.99855013E+01; + COFD[9281] = 5.34906915E+00; + COFD[9282] = -4.34466359E-01; + COFD[9283] = 1.70440799E-02; + COFD[9284] = -2.07327438E+01; + COFD[9285] = 5.39558653E+00; + COFD[9286] = -4.72123537E-01; + COFD[9287] = 1.99335513E-02; + COFD[9288] = -2.14960815E+01; + COFD[9289] = 5.40622355E+00; + COFD[9290] = -4.44553931E-01; + COFD[9291] = 1.75874049E-02; + COFD[9292] = -2.11602792E+01; + COFD[9293] = 5.12483234E+00; + COFD[9294] = -3.96415670E-01; + COFD[9295] = 1.50401854E-02; + COFD[9296] = -2.11436895E+01; + COFD[9297] = 5.01095019E+00; + COFD[9298] = -3.77990423E-01; + COFD[9299] = 1.40971075E-02; + COFD[9300] = -1.82676973E+01; + COFD[9301] = 4.39946659E+00; + COFD[9302] = -3.56868594E-01; + COFD[9303] = 1.54994010E-02; + COFD[9304] = -1.92547019E+01; + COFD[9305] = 4.73376018E+00; + COFD[9306] = -3.97364410E-01; + COFD[9307] = 1.71378839E-02; + COFD[9308] = -1.69188755E+01; + COFD[9309] = 2.92427782E+00; + COFD[9310] = -6.01879172E-02; + COFD[9311] = -1.49481859E-03; + COFD[9312] = -1.94360410E+01; + COFD[9313] = 4.13091476E+00; + COFD[9314] = -2.40757165E-01; + COFD[9315] = 7.24660497E-03; + COFD[9316] = -2.16826703E+01; + COFD[9317] = 5.47242411E+00; + COFD[9318] = -4.56609920E-01; + COFD[9319] = 1.82482558E-02; + COFD[9320] = -1.71774170E+01; + COFD[9321] = 4.15807461E+00; + COFD[9322] = -3.27178539E-01; + COFD[9323] = 1.42784349E-02; + COFD[9324] = -2.21667604E+01; + COFD[9325] = 5.61184810E+00; + COFD[9326] = -4.90475494E-01; + COFD[9327] = 2.03460683E-02; + COFD[9328] = -2.21956170E+01; + COFD[9329] = 5.59422886E+00; + COFD[9330] = -4.86227276E-01; + COFD[9331] = 2.00832499E-02; + COFD[9332] = -1.71562350E+01; + COFD[9333] = 4.15807461E+00; + COFD[9334] = -3.27178539E-01; + COFD[9335] = 1.42784349E-02; + COFD[9336] = -1.69523031E+01; + COFD[9337] = 4.02785315E+00; + COFD[9338] = -3.10927046E-01; + COFD[9339] = 1.35989016E-02; + COFD[9340] = -2.02204980E+01; + COFD[9341] = 5.09186391E+00; + COFD[9342] = -4.39819996E-01; + COFD[9343] = 1.88182487E-02; + COFD[9344] = -1.94464568E+01; + COFD[9345] = 4.83315784E+00; + COFD[9346] = -4.09077071E-01; + COFD[9347] = 1.75979892E-02; + COFD[9348] = -1.89161618E+01; + COFD[9349] = 4.63070324E+00; + COFD[9350] = -3.85129868E-01; + COFD[9351] = 1.66533788E-02; + COFD[9352] = -1.72936328E+01; + COFD[9353] = 4.02785315E+00; + COFD[9354] = -3.10927046E-01; + COFD[9355] = 1.35989016E-02; + COFD[9356] = -2.13305236E+01; + COFD[9357] = 5.38866843E+00; + COFD[9358] = -4.71613324E-01; + COFD[9359] = 1.99269979E-02; + COFD[9360] = -1.73021015E+01; + COFD[9361] = 4.02785315E+00; + COFD[9362] = -3.10927046E-01; + COFD[9363] = 1.35989016E-02; + COFD[9364] = -2.08427122E+01; + COFD[9365] = 5.25600644E+00; + COFD[9366] = -4.57871767E-01; + COFD[9367] = 1.94701306E-02; + COFD[9368] = -2.10359547E+01; + COFD[9369] = 5.29364335E+00; + COFD[9370] = -4.62379007E-01; + COFD[9371] = 1.96508237E-02; + COFD[9372] = -2.14042101E+01; + COFD[9373] = 5.41122754E+00; + COFD[9374] = -4.73185889E-01; + COFD[9375] = 1.99407905E-02; + COFD[9376] = -1.82872262E+01; + COFD[9377] = 4.40289649E+00; + COFD[9378] = -3.57289765E-01; + COFD[9379] = 1.55166804E-02; + COFD[9380] = -1.94136453E+01; + COFD[9381] = 4.84669430E+00; + COFD[9382] = -4.10571455E-01; + COFD[9383] = 1.76520543E-02; + COFD[9384] = -1.94761598E+01; + COFD[9385] = 4.87180830E+00; + COFD[9386] = -4.13582958E-01; + COFD[9387] = 1.77726094E-02; + COFD[9388] = -2.21239132E+01; + COFD[9389] = 5.47072190E+00; + COFD[9390] = -4.56301261E-01; + COFD[9391] = 1.82313566E-02; + COFD[9392] = -2.21279360E+01; + COFD[9393] = 5.47072190E+00; + COFD[9394] = -4.56301261E-01; + COFD[9395] = 1.82313566E-02; + COFD[9396] = -1.94530234E+01; + COFD[9397] = 4.87180830E+00; + COFD[9398] = -4.13582958E-01; + COFD[9399] = 1.77726094E-02; + COFD[9400] = -2.19615526E+01; + COFD[9401] = 5.43750833E+00; + COFD[9402] = -4.50273329E-01; + COFD[9403] = 1.79013718E-02; + COFD[9404] = -2.19700230E+01; + COFD[9405] = 5.43750833E+00; + COFD[9406] = -4.50273329E-01; + COFD[9407] = 1.79013718E-02; + COFD[9408] = -2.11941357E+01; + COFD[9409] = 5.40060531E+00; + COFD[9410] = -4.72449699E-01; + COFD[9411] = 1.99345817E-02; + COFD[9412] = -2.21384769E+01; + COFD[9413] = 5.56656297E+00; + COFD[9414] = -4.75500048E-01; + COFD[9415] = 1.93332291E-02; + COFD[9416] = -2.13090457E+01; + COFD[9417] = 5.40060531E+00; + COFD[9418] = -4.72449699E-01; + COFD[9419] = 1.99345817E-02; + COFD[9420] = -2.20417148E+01; + COFD[9421] = 5.47072190E+00; + COFD[9422] = -4.56301261E-01; + COFD[9423] = 1.82313566E-02; + COFD[9424] = -2.14737294E+01; + COFD[9425] = 5.41585806E+00; + COFD[9426] = -4.73359323E-01; + COFD[9427] = 1.99310239E-02; + COFD[9428] = -2.14821808E+01; + COFD[9429] = 5.41585806E+00; + COFD[9430] = -4.73359323E-01; + COFD[9431] = 1.99310239E-02; + COFD[9432] = -2.15223076E+01; + COFD[9433] = 5.48426911E+00; + COFD[9434] = -4.80606512E-01; + COFD[9435] = 2.01811046E-02; + COFD[9436] = -2.22377782E+01; + COFD[9437] = 5.53139819E+00; + COFD[9438] = -4.68828555E-01; + COFD[9439] = 1.89597887E-02; + COFD[9440] = -2.22329692E+01; + COFD[9441] = 5.53139819E+00; + COFD[9442] = -4.68828555E-01; + COFD[9443] = 1.89597887E-02; + COFD[9444] = -2.15123809E+01; + COFD[9445] = 5.48426911E+00; + COFD[9446] = -4.80606512E-01; + COFD[9447] = 2.01811046E-02; + COFD[9448] = -2.21384769E+01; + COFD[9449] = 5.56656297E+00; + COFD[9450] = -4.75500048E-01; + COFD[9451] = 1.93332291E-02; + COFD[9452] = -2.23843314E+01; + COFD[9453] = 5.49239750E+00; + COFD[9454] = -4.60320987E-01; + COFD[9455] = 1.84538922E-02; + COFD[9456] = -2.23869568E+01; + COFD[9457] = 5.49239750E+00; + COFD[9458] = -4.60320987E-01; + COFD[9459] = 1.84538922E-02; + COFD[9460] = -2.23301307E+01; + COFD[9461] = 5.49239750E+00; + COFD[9462] = -4.60320987E-01; + COFD[9463] = 1.84538922E-02; + COFD[9464] = -2.22424107E+01; + COFD[9465] = 5.53139819E+00; + COFD[9466] = -4.68828555E-01; + COFD[9467] = 1.89597887E-02; + COFD[9468] = -1.95737273E+01; + COFD[9469] = 4.93449043E+00; + COFD[9470] = -4.21243802E-01; + COFD[9471] = 1.80859966E-02; + COFD[9472] = -2.22647082E+01; + COFD[9473] = 5.59632316E+00; + COFD[9474] = -4.91568011E-01; + COFD[9475] = 2.05156966E-02; + COFD[9476] = -2.22600832E+01; + COFD[9477] = 5.59632316E+00; + COFD[9478] = -4.91568011E-01; + COFD[9479] = 2.05156966E-02; + COFD[9480] = -2.17187767E+01; + COFD[9481] = 5.27918976E+00; + COFD[9482] = -4.22661981E-01; + COFD[9483] = 1.64234395E-02; + COFD[9484] = -2.13893177E+01; + COFD[9485] = 5.38866843E+00; + COFD[9486] = -4.71613324E-01; + COFD[9487] = 1.99269979E-02; + COFD[9488] = -2.25186587E+01; + COFD[9489] = 5.47136127E+00; + COFD[9490] = -4.56417141E-01; + COFD[9491] = 1.82376994E-02; + COFD[9492] = -2.22600832E+01; + COFD[9493] = 5.59632316E+00; + COFD[9494] = -4.91568011E-01; + COFD[9495] = 2.05156966E-02; + COFD[9496] = -2.21242875E+01; + COFD[9497] = 5.60010742E+00; + COFD[9498] = -4.91597429E-01; + COFD[9499] = 2.04987718E-02; + COFD[9500] = -2.24931512E+01; + COFD[9501] = 5.53283133E+00; + COFD[9502] = -4.69102080E-01; + COFD[9503] = 1.89751498E-02; + COFD[9504] = -2.25366826E+01; + COFD[9505] = 5.53283133E+00; + COFD[9506] = -4.69102080E-01; + COFD[9507] = 1.89751498E-02; + COFD[9508] = -2.25413437E+01; + COFD[9509] = 5.50120512E+00; + COFD[9510] = -4.62443198E-01; + COFD[9511] = 1.85843565E-02; + COFD[9512] = -2.25745184E+01; + COFD[9513] = 5.49898805E+00; + COFD[9514] = -4.61772128E-01; + COFD[9515] = 1.85402114E-02; + COFD[9516] = -1.15638818E+01; + COFD[9517] = 2.23774809E+00; + COFD[9518] = -7.77498570E-02; + COFD[9519] = 3.44696867E-03; + COFD[9520] = -2.04853237E+01; + COFD[9521] = 5.59819404E+00; + COFD[9522] = -4.91684442E-01; + COFD[9523] = 2.05157922E-02; + COFD[9524] = -1.99860634E+01; + COFD[9525] = 5.34906915E+00; + COFD[9526] = -4.34466359E-01; + COFD[9527] = 1.70440799E-02; + COFD[9528] = -2.07387305E+01; + COFD[9529] = 5.39558653E+00; + COFD[9530] = -4.72123537E-01; + COFD[9531] = 1.99335513E-02; + COFD[9532] = -2.15023076E+01; + COFD[9533] = 5.40622355E+00; + COFD[9534] = -4.44553931E-01; + COFD[9535] = 1.75874049E-02; + COFD[9536] = -2.11667346E+01; + COFD[9537] = 5.12483234E+00; + COFD[9538] = -3.96415670E-01; + COFD[9539] = 1.50401854E-02; + COFD[9540] = -2.11525510E+01; + COFD[9541] = 5.01095019E+00; + COFD[9542] = -3.77990423E-01; + COFD[9543] = 1.40971075E-02; + COFD[9544] = -1.82759923E+01; + COFD[9545] = 4.39946659E+00; + COFD[9546] = -3.56868594E-01; + COFD[9547] = 1.54994010E-02; + COFD[9548] = -1.92644999E+01; + COFD[9549] = 4.73376018E+00; + COFD[9550] = -3.97364410E-01; + COFD[9551] = 1.71378839E-02; + COFD[9552] = -1.69279966E+01; + COFD[9553] = 2.92427782E+00; + COFD[9554] = -6.01879172E-02; + COFD[9555] = -1.49481859E-03; + COFD[9556] = -1.94450343E+01; + COFD[9557] = 4.13091476E+00; + COFD[9558] = -2.40757165E-01; + COFD[9559] = 7.24660497E-03; + COFD[9560] = -2.16889020E+01; + COFD[9561] = 5.47242411E+00; + COFD[9562] = -4.56609920E-01; + COFD[9563] = 1.82482558E-02; + COFD[9564] = -1.71834095E+01; + COFD[9565] = 4.15807461E+00; + COFD[9566] = -3.27178539E-01; + COFD[9567] = 1.42784349E-02; + COFD[9568] = -2.21771393E+01; + COFD[9569] = 5.61184810E+00; + COFD[9570] = -4.90475494E-01; + COFD[9571] = 2.03460683E-02; + COFD[9572] = -2.22060837E+01; + COFD[9573] = 5.59422886E+00; + COFD[9574] = -4.86227276E-01; + COFD[9575] = 2.00832499E-02; + COFD[9576] = -1.71619775E+01; + COFD[9577] = 4.15807461E+00; + COFD[9578] = -3.27178539E-01; + COFD[9579] = 1.42784349E-02; + COFD[9580] = -1.69577841E+01; + COFD[9581] = 4.02785315E+00; + COFD[9582] = -3.10927046E-01; + COFD[9583] = 1.35989016E-02; + COFD[9584] = -2.02292265E+01; + COFD[9585] = 5.09186391E+00; + COFD[9586] = -4.39819996E-01; + COFD[9587] = 1.88182487E-02; + COFD[9588] = -1.94550445E+01; + COFD[9589] = 4.83315784E+00; + COFD[9590] = -4.09077071E-01; + COFD[9591] = 1.75979892E-02; + COFD[9592] = -1.89250264E+01; + COFD[9593] = 4.63070324E+00; + COFD[9594] = -3.85129868E-01; + COFD[9595] = 1.66533788E-02; + COFD[9596] = -1.73020784E+01; + COFD[9597] = 4.02785315E+00; + COFD[9598] = -3.10927046E-01; + COFD[9599] = 1.35989016E-02; + COFD[9600] = -2.13407220E+01; + COFD[9601] = 5.38866843E+00; + COFD[9602] = -4.71613324E-01; + COFD[9603] = 1.99269979E-02; + COFD[9604] = -1.73106926E+01; + COFD[9605] = 4.02785315E+00; + COFD[9606] = -3.10927046E-01; + COFD[9607] = 1.35989016E-02; + COFD[9608] = -2.08514440E+01; + COFD[9609] = 5.25600644E+00; + COFD[9610] = -4.57871767E-01; + COFD[9611] = 1.94701306E-02; + COFD[9612] = -2.10448225E+01; + COFD[9613] = 5.29364335E+00; + COFD[9614] = -4.62379007E-01; + COFD[9615] = 1.96508237E-02; + COFD[9616] = -2.14144081E+01; + COFD[9617] = 5.41122754E+00; + COFD[9618] = -4.73185889E-01; + COFD[9619] = 1.99407905E-02; + COFD[9620] = -1.82955206E+01; + COFD[9621] = 4.40289649E+00; + COFD[9622] = -3.57289765E-01; + COFD[9623] = 1.55166804E-02; + COFD[9624] = -1.94196427E+01; + COFD[9625] = 4.84669430E+00; + COFD[9626] = -4.10571455E-01; + COFD[9627] = 1.76520543E-02; + COFD[9628] = -1.94819074E+01; + COFD[9629] = 4.87180830E+00; + COFD[9630] = -4.13582958E-01; + COFD[9631] = 1.77726094E-02; + COFD[9632] = -2.21343816E+01; + COFD[9633] = 5.47072190E+00; + COFD[9634] = -4.56301261E-01; + COFD[9635] = 1.82313566E-02; + COFD[9636] = -2.21384899E+01; + COFD[9637] = 5.47072190E+00; + COFD[9638] = -4.56301261E-01; + COFD[9639] = 1.82313566E-02; + COFD[9640] = -1.94585097E+01; + COFD[9641] = 4.87180830E+00; + COFD[9642] = -4.13582958E-01; + COFD[9643] = 1.77726094E-02; + COFD[9644] = -2.19699976E+01; + COFD[9645] = 5.43750833E+00; + COFD[9646] = -4.50273329E-01; + COFD[9647] = 1.79013718E-02; + COFD[9648] = -2.19786136E+01; + COFD[9649] = 5.43750833E+00; + COFD[9650] = -4.50273329E-01; + COFD[9651] = 1.79013718E-02; + COFD[9652] = -2.12024367E+01; + COFD[9653] = 5.40060531E+00; + COFD[9654] = -4.72449699E-01; + COFD[9655] = 1.99345817E-02; + COFD[9656] = -2.21472082E+01; + COFD[9657] = 5.56656297E+00; + COFD[9658] = -4.75500048E-01; + COFD[9659] = 1.93332291E-02; + COFD[9660] = -2.13195141E+01; + COFD[9661] = 5.40060531E+00; + COFD[9662] = -4.72449699E-01; + COFD[9663] = 1.99345817E-02; + COFD[9664] = -2.20505821E+01; + COFD[9665] = 5.47072190E+00; + COFD[9666] = -4.56301261E-01; + COFD[9667] = 1.82313566E-02; + COFD[9668] = -2.14821808E+01; + COFD[9669] = 5.41585806E+00; + COFD[9670] = -4.73359323E-01; + COFD[9671] = 1.99310239E-02; + COFD[9672] = -2.14907776E+01; + COFD[9673] = 5.41585806E+00; + COFD[9674] = -4.73359323E-01; + COFD[9675] = 1.99310239E-02; + COFD[9676] = -2.15304529E+01; + COFD[9677] = 5.48426911E+00; + COFD[9678] = -4.80606512E-01; + COFD[9679] = 2.01811046E-02; + COFD[9680] = -2.22478853E+01; + COFD[9681] = 5.53139819E+00; + COFD[9682] = -4.68828555E-01; + COFD[9683] = 1.89597887E-02; + COFD[9684] = -2.22429785E+01; + COFD[9685] = 5.53139819E+00; + COFD[9686] = -4.68828555E-01; + COFD[9687] = 1.89597887E-02; + COFD[9688] = -2.15203648E+01; + COFD[9689] = 5.48426911E+00; + COFD[9690] = -4.80606512E-01; + COFD[9691] = 2.01811046E-02; + COFD[9692] = -2.21472082E+01; + COFD[9693] = 5.56656297E+00; + COFD[9694] = -4.75500048E-01; + COFD[9695] = 1.93332291E-02; + COFD[9696] = -2.23958183E+01; + COFD[9697] = 5.49239750E+00; + COFD[9698] = -4.60320987E-01; + COFD[9699] = 1.84538922E-02; + COFD[9700] = -2.23985049E+01; + COFD[9701] = 5.49239750E+00; + COFD[9702] = -4.60320987E-01; + COFD[9703] = 1.84538922E-02; + COFD[9704] = -2.23404253E+01; + COFD[9705] = 5.49239750E+00; + COFD[9706] = -4.60320987E-01; + COFD[9707] = 1.84538922E-02; + COFD[9708] = -2.22526128E+01; + COFD[9709] = 5.53139819E+00; + COFD[9710] = -4.68828555E-01; + COFD[9711] = 1.89597887E-02; + COFD[9712] = -1.95836362E+01; + COFD[9713] = 4.93449043E+00; + COFD[9714] = -4.21243802E-01; + COFD[9715] = 1.80859966E-02; + COFD[9716] = -2.22749144E+01; + COFD[9717] = 5.59632316E+00; + COFD[9718] = -4.91568011E-01; + COFD[9719] = 2.05156966E-02; + COFD[9720] = -2.22701944E+01; + COFD[9721] = 5.59632316E+00; + COFD[9722] = -4.91568011E-01; + COFD[9723] = 2.05156966E-02; + COFD[9724] = -2.17270747E+01; + COFD[9725] = 5.27918976E+00; + COFD[9726] = -4.22661981E-01; + COFD[9727] = 1.64234395E-02; + COFD[9728] = -2.14008034E+01; + COFD[9729] = 5.38866843E+00; + COFD[9730] = -4.71613324E-01; + COFD[9731] = 1.99269979E-02; + COFD[9732] = -2.25308910E+01; + COFD[9733] = 5.47136127E+00; + COFD[9734] = -4.56417141E-01; + COFD[9735] = 1.82376994E-02; + COFD[9736] = -2.22701944E+01; + COFD[9737] = 5.59632316E+00; + COFD[9738] = -4.91568011E-01; + COFD[9739] = 2.05156966E-02; + COFD[9740] = -2.21343012E+01; + COFD[9741] = 5.60010742E+00; + COFD[9742] = -4.91597429E-01; + COFD[9743] = 2.04987718E-02; + COFD[9744] = -2.25053835E+01; + COFD[9745] = 5.53283133E+00; + COFD[9746] = -4.69102080E-01; + COFD[9747] = 1.89751498E-02; + COFD[9748] = -2.25500426E+01; + COFD[9749] = 5.53283133E+00; + COFD[9750] = -4.69102080E-01; + COFD[9751] = 1.89751498E-02; + COFD[9752] = -2.25534814E+01; + COFD[9753] = 5.50120512E+00; + COFD[9754] = -4.62443198E-01; + COFD[9755] = 1.85843565E-02; + COFD[9756] = -2.25873542E+01; + COFD[9757] = 5.49898805E+00; + COFD[9758] = -4.61772128E-01; + COFD[9759] = 1.85402114E-02; + COFD[9760] = -1.15403295E+01; + COFD[9761] = 2.30670971E+00; + COFD[9762] = -8.74022596E-02; + COFD[9763] = 3.89796294E-03; + COFD[9764] = -2.03700994E+01; + COFD[9765] = 5.61234525E+00; + COFD[9766] = -4.91275715E-01; + COFD[9767] = 2.04097678E-02; + COFD[9768] = -1.96154538E+01; + COFD[9769] = 5.25487906E+00; + COFD[9770] = -4.18415013E-01; + COFD[9771] = 1.61960288E-02; + COFD[9772] = -2.06439593E+01; + COFD[9773] = 5.42267303E+00; + COFD[9774] = -4.73645563E-01; + COFD[9775] = 1.99195300E-02; + COFD[9776] = -2.11695523E+01; + COFD[9777] = 5.32589791E+00; + COFD[9778] = -4.30486574E-01; + COFD[9779] = 1.68329330E-02; + COFD[9780] = -2.07190545E+01; + COFD[9781] = 4.99119827E+00; + COFD[9782] = -3.74837536E-01; + COFD[9783] = 1.39371282E-02; + COFD[9784] = -2.06386145E+01; + COFD[9785] = 4.85102209E+00; + COFD[9786] = -3.52736781E-01; + COFD[9787] = 1.28240750E-02; + COFD[9788] = -1.83201475E+01; + COFD[9789] = 4.48287609E+00; + COFD[9790] = -3.66965862E-01; + COFD[9791] = 1.59071909E-02; + COFD[9792] = -1.92970554E+01; + COFD[9793] = 4.81388210E+00; + COFD[9794] = -4.06825925E-01; + COFD[9795] = 1.75104439E-02; + COFD[9796] = -1.60306208E+01; + COFD[9797] = 2.60435851E+00; + COFD[9798] = -1.31498277E-02; + COFD[9799] = -3.74534241E-03; + COFD[9800] = -1.87610777E+01; + COFD[9801] = 3.89995393E+00; + COFD[9802] = -2.05850631E-01; + COFD[9803] = 5.54197850E-03; + COFD[9804] = -2.13953011E+01; + COFD[9805] = 5.40451909E+00; + COFD[9806] = -4.44236175E-01; + COFD[9807] = 1.75697920E-02; + COFD[9808] = -1.72047442E+01; + COFD[9809] = 4.24084025E+00; + COFD[9810] = -3.37428619E-01; + COFD[9811] = 1.47032793E-02; + COFD[9812] = -2.19874337E+01; + COFD[9813] = 5.58683463E+00; + COFD[9814] = -4.84337583E-01; + COFD[9815] = 1.99637539E-02; + COFD[9816] = -2.20577539E+01; + COFD[9817] = 5.58472052E+00; + COFD[9818] = -4.82116186E-01; + COFD[9819] = 1.97893577E-02; + COFD[9820] = -1.71840977E+01; + COFD[9821] = 4.24084025E+00; + COFD[9822] = -3.37428619E-01; + COFD[9823] = 1.47032793E-02; + COFD[9824] = -1.69994521E+01; + COFD[9825] = 4.11284248E+00; + COFD[9826] = -3.21656909E-01; + COFD[9827] = 1.40529629E-02; + COFD[9828] = -2.02268834E+01; + COFD[9829] = 5.15331904E+00; + COFD[9830] = -4.46356672E-01; + COFD[9831] = 1.90433569E-02; + COFD[9832] = -1.95286852E+01; + COFD[9833] = 4.92898268E+00; + COFD[9834] = -4.20596220E-01; + COFD[9835] = 1.80606145E-02; + COFD[9836] = -1.89618292E+01; + COFD[9837] = 4.71177194E+00; + COFD[9838] = -3.94794853E-01; + COFD[9839] = 1.70379589E-02; + COFD[9840] = -1.73454557E+01; + COFD[9841] = 4.11284248E+00; + COFD[9842] = -3.21656909E-01; + COFD[9843] = 1.40529629E-02; + COFD[9844] = -2.12708066E+01; + COFD[9845] = 5.41776122E+00; + COFD[9846] = -4.73415189E-01; + COFD[9847] = 1.99258042E-02; + COFD[9848] = -1.73536179E+01; + COFD[9849] = 4.11284248E+00; + COFD[9850] = -3.21656909E-01; + COFD[9851] = 1.40529629E-02; + COFD[9852] = -2.09338424E+01; + COFD[9853] = 5.34818208E+00; + COFD[9854] = -4.68647061E-01; + COFD[9855] = 1.98910506E-02; + COFD[9856] = -2.10765998E+01; + COFD[9857] = 5.36137950E+00; + COFD[9858] = -4.69666459E-01; + COFD[9859] = 1.99071295E-02; + COFD[9860] = -2.14069138E+01; + COFD[9861] = 5.46685775E+00; + COFD[9862] = -4.78665416E-01; + COFD[9863] = 2.01093915E-02; + COFD[9864] = -1.83391714E+01; + COFD[9865] = 4.48570999E+00; + COFD[9866] = -3.67301524E-01; + COFD[9867] = 1.59204254E-02; + COFD[9868] = -1.95233657E+01; + COFD[9869] = 4.94787350E+00; + COFD[9870] = -4.22829292E-01; + COFD[9871] = 1.81487163E-02; + COFD[9872] = -1.95836976E+01; + COFD[9873] = 4.97133070E+00; + COFD[9874] = -4.25604177E-01; + COFD[9875] = 1.82582594E-02; + COFD[9876] = -2.18447802E+01; + COFD[9877] = 5.40298848E+00; + COFD[9878] = -4.43954594E-01; + COFD[9879] = 1.75542998E-02; + COFD[9880] = -2.18486252E+01; + COFD[9881] = 5.40298848E+00; + COFD[9882] = -4.43954594E-01; + COFD[9883] = 1.75542998E-02; + COFD[9884] = -1.95611219E+01; + COFD[9885] = 4.97133070E+00; + COFD[9886] = -4.25604177E-01; + COFD[9887] = 1.82582594E-02; + COFD[9888] = -2.16814654E+01; + COFD[9889] = 5.36811769E+00; + COFD[9890] = -4.37727086E-01; + COFD[9891] = 1.72167686E-02; + COFD[9892] = -2.16896292E+01; + COFD[9893] = 5.36811769E+00; + COFD[9894] = -4.37727086E-01; + COFD[9895] = 1.72167686E-02; + COFD[9896] = -2.11533624E+01; + COFD[9897] = 5.43893233E+00; + COFD[9898] = -4.75546039E-01; + COFD[9899] = 1.99938690E-02; + COFD[9900] = -2.18947765E+01; + COFD[9901] = 5.51302074E+00; + COFD[9902] = -4.65263979E-01; + COFD[9903] = 1.87580679E-02; + COFD[9904] = -2.12637304E+01; + COFD[9905] = 5.43893233E+00; + COFD[9906] = -4.75546039E-01; + COFD[9907] = 1.99938690E-02; + COFD[9908] = -2.17659314E+01; + COFD[9909] = 5.40298848E+00; + COFD[9910] = -4.43954594E-01; + COFD[9911] = 1.75542998E-02; + COFD[9912] = -2.15223076E+01; + COFD[9913] = 5.48426911E+00; + COFD[9914] = -4.80606512E-01; + COFD[9915] = 2.01811046E-02; + COFD[9916] = -2.15304529E+01; + COFD[9917] = 5.48426911E+00; + COFD[9918] = -4.80606512E-01; + COFD[9919] = 2.01811046E-02; + COFD[9920] = -2.15638179E+01; + COFD[9921] = 5.55313619E+00; + COFD[9922] = -4.87753729E-01; + COFD[9923] = 2.04203421E-02; + COFD[9924] = -2.20422617E+01; + COFD[9925] = 5.49663315E+00; + COFD[9926] = -4.61182837E-01; + COFD[9927] = 1.85035558E-02; + COFD[9928] = -2.20376566E+01; + COFD[9929] = 5.49663315E+00; + COFD[9930] = -4.61182837E-01; + COFD[9931] = 1.85035558E-02; + COFD[9932] = -2.15542323E+01; + COFD[9933] = 5.55313619E+00; + COFD[9934] = -4.87753729E-01; + COFD[9935] = 2.04203421E-02; + COFD[9936] = -2.18947765E+01; + COFD[9937] = 5.51302074E+00; + COFD[9938] = -4.65263979E-01; + COFD[9939] = 1.87580679E-02; + COFD[9940] = -2.21181668E+01; + COFD[9941] = 5.42445100E+00; + COFD[9942] = -4.47918761E-01; + COFD[9943] = 1.77729995E-02; + COFD[9944] = -2.21206657E+01; + COFD[9945] = 5.42445100E+00; + COFD[9946] = -4.47918761E-01; + COFD[9947] = 1.77729995E-02; + COFD[9948] = -2.20664417E+01; + COFD[9949] = 5.42445100E+00; + COFD[9950] = -4.47918761E-01; + COFD[9951] = 1.77729995E-02; + COFD[9952] = -2.20466960E+01; + COFD[9953] = 5.49663315E+00; + COFD[9954] = -4.61182837E-01; + COFD[9955] = 1.85035558E-02; + COFD[9956] = -1.96180646E+01; + COFD[9957] = 5.02434088E+00; + COFD[9958] = -4.31889635E-01; + COFD[9959] = 1.85072024E-02; + COFD[9960] = -2.21954791E+01; + COFD[9961] = 5.61233637E+00; + COFD[9962] = -4.91419253E-01; + COFD[9963] = 2.04216738E-02; + COFD[9964] = -2.21910520E+01; + COFD[9965] = 5.61233637E+00; + COFD[9966] = -4.91419253E-01; + COFD[9967] = 2.04216738E-02; + COFD[9968] = -2.14027039E+01; + COFD[9969] = 5.19383977E+00; + COFD[9970] = -4.07893479E-01; + COFD[9971] = 1.56376385E-02; + COFD[9972] = -2.13269273E+01; + COFD[9973] = 5.41776122E+00; + COFD[9974] = -4.73415189E-01; + COFD[9975] = 1.99258042E-02; + COFD[9976] = -2.22606998E+01; + COFD[9977] = 5.40356304E+00; + COFD[9978] = -4.44060256E-01; + COFD[9979] = 1.75601121E-02; + COFD[9980] = -2.21910520E+01; + COFD[9981] = 5.61233637E+00; + COFD[9982] = -4.91419253E-01; + COFD[9983] = 2.04216738E-02; + COFD[9984] = -2.20342236E+01; + COFD[9985] = 5.61211028E+00; + COFD[9986] = -4.90893171E-01; + COFD[9987] = 2.03793118E-02; + COFD[9988] = -2.23039387E+01; + COFD[9989] = 5.49729386E+00; + COFD[9990] = -4.61345729E-01; + COFD[9991] = 1.85136397E-02; + COFD[9992] = -2.23451559E+01; + COFD[9993] = 5.49729386E+00; + COFD[9994] = -4.61345729E-01; + COFD[9995] = 1.85136397E-02; + COFD[9996] = -2.23173615E+01; + COFD[9997] = 5.44800619E+00; + COFD[9998] = -4.52164378E-01; + COFD[9999] = 1.80044871E-02; + COFD[10000] = -2.23321783E+01; + COFD[10001] = 5.43835755E+00; + COFD[10002] = -4.50426465E-01; + COFD[10003] = 1.79097218E-02; + COFD[10004] = -1.26976919E+01; + COFD[10005] = 2.71772527E+00; + COFD[10006] = -1.42818124E-01; + COFD[10007] = 6.39275131E-03; + COFD[10008] = -2.03352696E+01; + COFD[10009] = 5.36074602E+00; + COFD[10010] = -4.36469992E-01; + COFD[10011] = 1.71503064E-02; + COFD[10012] = -1.76170178E+01; + COFD[10013] = 4.16119153E+00; + COFD[10014] = -2.45336420E-01; + COFD[10015] = 7.47037711E-03; + COFD[10016] = -2.15762215E+01; + COFD[10017] = 5.57018202E+00; + COFD[10018] = -4.76179447E-01; + COFD[10019] = 1.93711049E-02; + COFD[10020] = -1.94442247E+01; + COFD[10021] = 4.32146794E+00; + COFD[10022] = -2.69707279E-01; + COFD[10023] = 8.66577388E-03; + COFD[10024] = -1.82315463E+01; + COFD[10025] = 3.66839604E+00; + COFD[10026] = -1.70442317E-01; + COFD[10027] = 3.80325920E-03; + COFD[10028] = -1.79799478E+01; + COFD[10029] = 3.44455350E+00; + COFD[10030] = -1.37007039E-01; + COFD[10031] = 2.18576566E-03; + COFD[10032] = -2.02774780E+01; + COFD[10033] = 5.10801853E+00; + COFD[10034] = -4.41694672E-01; + COFD[10035] = 1.88907466E-02; + COFD[10036] = -2.11590637E+01; + COFD[10037] = 5.37255691E+00; + COFD[10038] = -4.70435632E-01; + COFD[10039] = 1.99127979E-02; + COFD[10040] = -1.12881750E+01; + COFD[10041] = 3.75431040E-01; + COFD[10042] = 3.08196591E-01; + COFD[10043] = -1.88219936E-02; + COFD[10044] = -1.49123220E+01; + COFD[10045] = 2.01086519E+00; + COFD[10046] = 7.38160986E-02; + COFD[10047] = -7.87997920E-03; + COFD[10048] = -1.99174550E+01; + COFD[10049] = 4.50672715E+00; + COFD[10050] = -2.98278922E-01; + COFD[10051] = 1.00808824E-02; + COFD[10052] = -1.90621160E+01; + COFD[10053] = 4.84384483E+00; + COFD[10054] = -4.10265575E-01; + COFD[10055] = 1.76414287E-02; + COFD[10056] = -2.18434009E+01; + COFD[10057] = 5.24170198E+00; + COFD[10058] = -4.16087235E-01; + COFD[10059] = 1.60708532E-02; + COFD[10060] = -2.17649967E+01; + COFD[10061] = 5.17558178E+00; + COFD[10062] = -4.04874447E-01; + COFD[10063] = 1.54808742E-02; + COFD[10064] = -1.90382344E+01; + COFD[10065] = 4.84384483E+00; + COFD[10066] = -4.10265575E-01; + COFD[10067] = 1.76414287E-02; + COFD[10068] = -1.88310259E+01; + COFD[10069] = 4.71729964E+00; + COFD[10070] = -3.95432573E-01; + COFD[10071] = 1.70623691E-02; + COFD[10072] = -2.18197243E+01; + COFD[10073] = 5.58698512E+00; + COFD[10074] = -4.90694079E-01; + COFD[10075] = 2.04908488E-02; + COFD[10076] = -2.12116292E+01; + COFD[10077] = 5.41356423E+00; + COFD[10078] = -4.73319558E-01; + COFD[10079] = 1.99397365E-02; + COFD[10080] = -2.08618063E+01; + COFD[10081] = 5.29805436E+00; + COFD[10082] = -4.62913371E-01; + COFD[10083] = 1.96725621E-02; + COFD[10084] = -1.92114856E+01; + COFD[10085] = 4.71729964E+00; + COFD[10086] = -3.95432573E-01; + COFD[10087] = 1.70623691E-02; + COFD[10088] = -2.22769178E+01; + COFD[10089] = 5.57944619E+00; + COFD[10090] = -4.78032626E-01; + COFD[10091] = 1.94775370E-02; + COFD[10092] = -1.92216119E+01; + COFD[10093] = 4.71729964E+00; + COFD[10094] = -3.95432573E-01; + COFD[10095] = 1.70623691E-02; + COFD[10096] = -2.20905386E+01; + COFD[10097] = 5.59135292E+00; + COFD[10098] = -4.85565630E-01; + COFD[10099] = 2.00429035E-02; + COFD[10100] = -2.21872863E+01; + COFD[10101] = 5.58380166E+00; + COFD[10102] = -4.83511478E-01; + COFD[10103] = 1.99104763E-02; + COFD[10104] = -2.22169115E+01; + COFD[10105] = 5.54251230E+00; + COFD[10106] = -4.70946314E-01; + COFD[10107] = 1.90785869E-02; + COFD[10108] = -2.02969667E+01; + COFD[10109] = 5.11106992E+00; + COFD[10110] = -4.42047129E-01; + COFD[10111] = 1.89042990E-02; + COFD[10112] = -2.11352006E+01; + COFD[10113] = 5.41773516E+00; + COFD[10114] = -4.73414338E-01; + COFD[10115] = 1.99258685E-02; + COFD[10116] = -2.11637883E+01; + COFD[10117] = 5.42846112E+00; + COFD[10118] = -4.74321870E-01; + COFD[10119] = 1.99459749E-02; + COFD[10120] = -2.04106644E+01; + COFD[10121] = 4.50250781E+00; + COFD[10122] = -2.97622106E-01; + COFD[10123] = 1.00481473E-02; + COFD[10124] = -2.04157030E+01; + COFD[10125] = 4.50250781E+00; + COFD[10126] = -2.97622106E-01; + COFD[10127] = 1.00481473E-02; + COFD[10128] = -2.11378438E+01; + COFD[10129] = 5.42846112E+00; + COFD[10130] = -4.74321870E-01; + COFD[10131] = 1.99459749E-02; + COFD[10132] = -2.00963017E+01; + COFD[10133] = 4.41511629E+00; + COFD[10134] = -2.84086963E-01; + COFD[10135] = 9.37586971E-03; + COFD[10136] = -2.01064300E+01; + COFD[10137] = 4.41511629E+00; + COFD[10138] = -2.84086963E-01; + COFD[10139] = 9.37586971E-03; + COFD[10140] = -2.20456090E+01; + COFD[10141] = 5.56049839E+00; + COFD[10142] = -4.74367872E-01; + COFD[10143] = 1.92702787E-02; + COFD[10144] = -2.09272370E+01; + COFD[10145] = 4.82184721E+00; + COFD[10146] = -3.48128875E-01; + COFD[10147] = 1.25918978E-02; + COFD[10148] = -2.21856668E+01; + COFD[10149] = 5.56049839E+00; + COFD[10150] = -4.74367872E-01; + COFD[10151] = 1.92702787E-02; + COFD[10152] = -2.03097777E+01; + COFD[10153] = 4.50250781E+00; + COFD[10154] = -2.97622106E-01; + COFD[10155] = 1.00481473E-02; + COFD[10156] = -2.22377782E+01; + COFD[10157] = 5.53139819E+00; + COFD[10158] = -4.68828555E-01; + COFD[10159] = 1.89597887E-02; + COFD[10160] = -2.22478853E+01; + COFD[10161] = 5.53139819E+00; + COFD[10162] = -4.68828555E-01; + COFD[10163] = 1.89597887E-02; + COFD[10164] = -2.20422617E+01; + COFD[10165] = 5.49663315E+00; + COFD[10166] = -4.61182837E-01; + COFD[10167] = 1.85035558E-02; + COFD[10168] = -2.09121160E+01; + COFD[10169] = 4.72895031E+00; + COFD[10170] = -3.33332771E-01; + COFD[10171] = 1.18431478E-02; + COFD[10172] = -2.09061569E+01; + COFD[10173] = 4.72895031E+00; + COFD[10174] = -3.33332771E-01; + COFD[10175] = 1.18431478E-02; + COFD[10176] = -2.20305135E+01; + COFD[10177] = 5.49663315E+00; + COFD[10178] = -4.61182837E-01; + COFD[10179] = 1.85035558E-02; + COFD[10180] = -2.09272370E+01; + COFD[10181] = 4.82184721E+00; + COFD[10182] = -3.48128875E-01; + COFD[10183] = 1.25918978E-02; + COFD[10184] = -2.07817939E+01; + COFD[10185] = 4.56211059E+00; + COFD[10186] = -3.06895158E-01; + COFD[10187] = 1.05100393E-02; + COFD[10188] = -2.07851627E+01; + COFD[10189] = 4.56211059E+00; + COFD[10190] = -3.06895158E-01; + COFD[10191] = 1.05100393E-02; + COFD[10192] = -2.07133037E+01; + COFD[10193] = 4.56211059E+00; + COFD[10194] = -3.06895158E-01; + COFD[10195] = 1.05100393E-02; + COFD[10196] = -2.09178693E+01; + COFD[10197] = 4.72895031E+00; + COFD[10198] = -3.33332771E-01; + COFD[10199] = 1.18431478E-02; + COFD[10200] = -2.12680019E+01; + COFD[10201] = 5.47935225E+00; + COFD[10202] = -4.80056796E-01; + COFD[10203] = 2.01607180E-02; + COFD[10204] = -2.22662385E+01; + COFD[10205] = 5.36643605E+00; + COFD[10206] = -4.37440735E-01; + COFD[10207] = 1.72016388E-02; + COFD[10208] = -2.22604939E+01; + COFD[10209] = 5.36643605E+00; + COFD[10210] = -4.37440735E-01; + COFD[10211] = 1.72016388E-02; + COFD[10212] = -1.92226253E+01; + COFD[10213] = 3.99103591E+00; + COFD[10214] = -2.19677673E-01; + COFD[10215] = 6.21875426E-03; + COFD[10216] = -2.23511233E+01; + COFD[10217] = 5.57944619E+00; + COFD[10218] = -4.78032626E-01; + COFD[10219] = 1.94775370E-02; + COFD[10220] = -2.08435956E+01; + COFD[10221] = 4.50409026E+00; + COFD[10222] = -2.97868419E-01; + COFD[10223] = 1.00604224E-02; + COFD[10224] = -2.22604939E+01; + COFD[10225] = 5.36643605E+00; + COFD[10226] = -4.37440735E-01; + COFD[10227] = 1.72016388E-02; + COFD[10228] = -2.20656185E+01; + COFD[10229] = 5.34774760E+00; + COFD[10230] = -4.34239753E-01; + COFD[10231] = 1.70320676E-02; + COFD[10232] = -2.12063967E+01; + COFD[10233] = 4.73295595E+00; + COFD[10234] = -3.33968375E-01; + COFD[10235] = 1.18752387E-02; + COFD[10236] = -2.12640349E+01; + COFD[10237] = 4.73295595E+00; + COFD[10238] = -3.33968375E-01; + COFD[10239] = 1.18752387E-02; + COFD[10240] = -2.10453890E+01; + COFD[10241] = 4.61069484E+00; + COFD[10242] = -3.14591604E-01; + COFD[10243] = 1.08975606E-02; + COFD[10244] = -2.10503246E+01; + COFD[10245] = 4.59262341E+00; + COFD[10246] = -3.11696702E-01; + COFD[10247] = 1.07507612E-02; + COFD[10248] = -1.26966729E+01; + COFD[10249] = 2.71772527E+00; + COFD[10250] = -1.42818124E-01; + COFD[10251] = 6.39275131E-03; + COFD[10252] = -2.03347334E+01; + COFD[10253] = 5.36074602E+00; + COFD[10254] = -4.36469992E-01; + COFD[10255] = 1.71503064E-02; + COFD[10256] = -1.76167435E+01; + COFD[10257] = 4.16119153E+00; + COFD[10258] = -2.45336420E-01; + COFD[10259] = 7.47037711E-03; + COFD[10260] = -2.15729832E+01; + COFD[10261] = 5.57018202E+00; + COFD[10262] = -4.76179447E-01; + COFD[10263] = 1.93711049E-02; + COFD[10264] = -1.94408407E+01; + COFD[10265] = 4.32146794E+00; + COFD[10266] = -2.69707279E-01; + COFD[10267] = 8.66577388E-03; + COFD[10268] = -1.82280214E+01; + COFD[10269] = 3.66839604E+00; + COFD[10270] = -1.70442317E-01; + COFD[10271] = 3.80325920E-03; + COFD[10272] = -1.79748615E+01; + COFD[10273] = 3.44455350E+00; + COFD[10274] = -1.37007039E-01; + COFD[10275] = 2.18576566E-03; + COFD[10276] = -2.02727735E+01; + COFD[10277] = 5.10801853E+00; + COFD[10278] = -4.41694672E-01; + COFD[10279] = 1.88907466E-02; + COFD[10280] = -2.11533256E+01; + COFD[10281] = 5.37255691E+00; + COFD[10282] = -4.70435632E-01; + COFD[10283] = 1.99127979E-02; + COFD[10284] = -1.12829107E+01; + COFD[10285] = 3.75431040E-01; + COFD[10286] = 3.08196591E-01; + COFD[10287] = -1.88219936E-02; + COFD[10288] = -1.49071454E+01; + COFD[10289] = 2.01086519E+00; + COFD[10290] = 7.38160986E-02; + COFD[10291] = -7.87997920E-03; + COFD[10292] = -1.99140676E+01; + COFD[10293] = 4.50672715E+00; + COFD[10294] = -2.98278922E-01; + COFD[10295] = 1.00808824E-02; + COFD[10296] = -1.90588742E+01; + COFD[10297] = 4.84384483E+00; + COFD[10298] = -4.10265575E-01; + COFD[10299] = 1.76414287E-02; + COFD[10300] = -2.18372450E+01; + COFD[10301] = 5.24170198E+00; + COFD[10302] = -4.16087235E-01; + COFD[10303] = 1.60708532E-02; + COFD[10304] = -2.17587767E+01; + COFD[10305] = 5.17558178E+00; + COFD[10306] = -4.04874447E-01; + COFD[10307] = 1.54808742E-02; + COFD[10308] = -1.90351434E+01; + COFD[10309] = 4.84384483E+00; + COFD[10310] = -4.10265575E-01; + COFD[10311] = 1.76414287E-02; + COFD[10312] = -1.88280910E+01; + COFD[10313] = 4.71729964E+00; + COFD[10314] = -3.95432573E-01; + COFD[10315] = 1.70623691E-02; + COFD[10316] = -2.18147284E+01; + COFD[10317] = 5.58698512E+00; + COFD[10318] = -4.90694079E-01; + COFD[10319] = 2.04908488E-02; + COFD[10320] = -2.12067286E+01; + COFD[10321] = 5.41356423E+00; + COFD[10322] = -4.73319558E-01; + COFD[10323] = 1.99397365E-02; + COFD[10324] = -2.08567178E+01; + COFD[10325] = 5.29805436E+00; + COFD[10326] = -4.62913371E-01; + COFD[10327] = 1.96725621E-02; + COFD[10328] = -1.92066805E+01; + COFD[10329] = 4.71729964E+00; + COFD[10330] = -3.95432573E-01; + COFD[10331] = 1.70623691E-02; + COFD[10332] = -2.22708929E+01; + COFD[10333] = 5.57944619E+00; + COFD[10334] = -4.78032626E-01; + COFD[10335] = 1.94775370E-02; + COFD[10336] = -1.92167090E+01; + COFD[10337] = 4.71729964E+00; + COFD[10338] = -3.95432573E-01; + COFD[10339] = 1.70623691E-02; + COFD[10340] = -2.20855406E+01; + COFD[10341] = 5.59135292E+00; + COFD[10342] = -4.85565630E-01; + COFD[10343] = 2.00429035E-02; + COFD[10344] = -2.21821956E+01; + COFD[10345] = 5.58380166E+00; + COFD[10346] = -4.83511478E-01; + COFD[10347] = 1.99104763E-02; + COFD[10348] = -2.22108868E+01; + COFD[10349] = 5.54251230E+00; + COFD[10350] = -4.70946314E-01; + COFD[10351] = 1.90785869E-02; + COFD[10352] = -2.02922626E+01; + COFD[10353] = 5.11106992E+00; + COFD[10354] = -4.42047129E-01; + COFD[10355] = 1.89042990E-02; + COFD[10356] = -2.11319559E+01; + COFD[10357] = 5.41773516E+00; + COFD[10358] = -4.73414338E-01; + COFD[10359] = 1.99258685E-02; + COFD[10360] = -2.11606942E+01; + COFD[10361] = 5.42846112E+00; + COFD[10362] = -4.74321870E-01; + COFD[10363] = 1.99459749E-02; + COFD[10364] = -2.04044432E+01; + COFD[10365] = 4.50250781E+00; + COFD[10366] = -2.97622106E-01; + COFD[10367] = 1.00481473E-02; + COFD[10368] = -2.04094191E+01; + COFD[10369] = 4.50250781E+00; + COFD[10370] = -2.97622106E-01; + COFD[10371] = 1.00481473E-02; + COFD[10372] = -2.11349057E+01; + COFD[10373] = 5.42846112E+00; + COFD[10374] = -4.74321870E-01; + COFD[10375] = 1.99459749E-02; + COFD[10376] = -2.00914970E+01; + COFD[10377] = 4.41511629E+00; + COFD[10378] = -2.84086963E-01; + COFD[10379] = 9.37586971E-03; + COFD[10380] = -2.01015275E+01; + COFD[10381] = 4.41511629E+00; + COFD[10382] = -2.84086963E-01; + COFD[10383] = 9.37586971E-03; + COFD[10384] = -2.20409005E+01; + COFD[10385] = 5.56049839E+00; + COFD[10386] = -4.74367872E-01; + COFD[10387] = 1.92702787E-02; + COFD[10388] = -2.09222393E+01; + COFD[10389] = 4.82184721E+00; + COFD[10390] = -3.48128875E-01; + COFD[10391] = 1.25918978E-02; + COFD[10392] = -2.21794456E+01; + COFD[10393] = 5.56049839E+00; + COFD[10394] = -4.74367872E-01; + COFD[10395] = 1.92702787E-02; + COFD[10396] = -2.03046874E+01; + COFD[10397] = 4.50250781E+00; + COFD[10398] = -2.97622106E-01; + COFD[10399] = 1.00481473E-02; + COFD[10400] = -2.22329692E+01; + COFD[10401] = 5.53139819E+00; + COFD[10402] = -4.68828555E-01; + COFD[10403] = 1.89597887E-02; + COFD[10404] = -2.22429785E+01; + COFD[10405] = 5.53139819E+00; + COFD[10406] = -4.68828555E-01; + COFD[10407] = 1.89597887E-02; + COFD[10408] = -2.20376566E+01; + COFD[10409] = 5.49663315E+00; + COFD[10410] = -4.61182837E-01; + COFD[10411] = 1.85035558E-02; + COFD[10412] = -2.09061569E+01; + COFD[10413] = 4.72895031E+00; + COFD[10414] = -3.33332771E-01; + COFD[10415] = 1.18431478E-02; + COFD[10416] = -2.09002680E+01; + COFD[10417] = 4.72895031E+00; + COFD[10418] = -3.33332771E-01; + COFD[10419] = 1.18431478E-02; + COFD[10420] = -2.20260149E+01; + COFD[10421] = 5.49663315E+00; + COFD[10422] = -4.61182837E-01; + COFD[10423] = 1.85035558E-02; + COFD[10424] = -2.09222393E+01; + COFD[10425] = 4.82184721E+00; + COFD[10426] = -3.48128875E-01; + COFD[10427] = 1.25918978E-02; + COFD[10428] = -2.07748108E+01; + COFD[10429] = 4.56211059E+00; + COFD[10430] = -3.06895158E-01; + COFD[10431] = 1.05100393E-02; + COFD[10432] = -2.07781327E+01; + COFD[10433] = 4.56211059E+00; + COFD[10434] = -3.06895158E-01; + COFD[10435] = 1.05100393E-02; + COFD[10436] = -2.07072091E+01; + COFD[10437] = 4.56211059E+00; + COFD[10438] = -3.06895158E-01; + COFD[10439] = 1.05100393E-02; + COFD[10440] = -2.09118417E+01; + COFD[10441] = 4.72895031E+00; + COFD[10442] = -3.33332771E-01; + COFD[10443] = 1.18431478E-02; + COFD[10444] = -2.12621849E+01; + COFD[10445] = 5.47935225E+00; + COFD[10446] = -4.80056796E-01; + COFD[10447] = 2.01607180E-02; + COFD[10448] = -2.22602080E+01; + COFD[10449] = 5.36643605E+00; + COFD[10450] = -4.37440735E-01; + COFD[10451] = 1.72016388E-02; + COFD[10452] = -2.22545318E+01; + COFD[10453] = 5.36643605E+00; + COFD[10454] = -4.37440735E-01; + COFD[10455] = 1.72016388E-02; + COFD[10456] = -1.92179188E+01; + COFD[10457] = 3.99103591E+00; + COFD[10458] = -2.19677673E-01; + COFD[10459] = 6.21875426E-03; + COFD[10460] = -2.23441412E+01; + COFD[10461] = 5.57944619E+00; + COFD[10462] = -4.78032626E-01; + COFD[10463] = 1.94775370E-02; + COFD[10464] = -2.08360324E+01; + COFD[10465] = 4.50409026E+00; + COFD[10466] = -2.97868419E-01; + COFD[10467] = 1.00604224E-02; + COFD[10468] = -2.22545318E+01; + COFD[10469] = 5.36643605E+00; + COFD[10470] = -4.37440735E-01; + COFD[10471] = 1.72016388E-02; + COFD[10472] = -2.20597265E+01; + COFD[10473] = 5.34774760E+00; + COFD[10474] = -4.34239753E-01; + COFD[10475] = 1.70320676E-02; + COFD[10476] = -2.11988334E+01; + COFD[10477] = 4.73295595E+00; + COFD[10478] = -3.33968375E-01; + COFD[10479] = 1.18752387E-02; + COFD[10480] = -2.12555554E+01; + COFD[10481] = 4.73295595E+00; + COFD[10482] = -3.33968375E-01; + COFD[10483] = 1.18752387E-02; + COFD[10484] = -2.10379004E+01; + COFD[10485] = 4.61069484E+00; + COFD[10486] = -3.14591604E-01; + COFD[10487] = 1.08975606E-02; + COFD[10488] = -2.10422771E+01; + COFD[10489] = 4.59262341E+00; + COFD[10490] = -3.11696702E-01; + COFD[10491] = 1.07507612E-02; + COFD[10492] = -1.15378404E+01; + COFD[10493] = 2.30670971E+00; + COFD[10494] = -8.74022596E-02; + COFD[10495] = 3.89796294E-03; + COFD[10496] = -2.03687585E+01; + COFD[10497] = 5.61234525E+00; + COFD[10498] = -4.91275715E-01; + COFD[10499] = 2.04097678E-02; + COFD[10500] = -1.96147588E+01; + COFD[10501] = 5.25487906E+00; + COFD[10502] = -4.18415013E-01; + COFD[10503] = 1.61960288E-02; + COFD[10504] = -2.06368162E+01; + COFD[10505] = 5.42267303E+00; + COFD[10506] = -4.73645563E-01; + COFD[10507] = 1.99195300E-02; + COFD[10508] = -2.11621349E+01; + COFD[10509] = 5.32589791E+00; + COFD[10510] = -4.30486574E-01; + COFD[10511] = 1.68329330E-02; + COFD[10512] = -2.07113753E+01; + COFD[10513] = 4.99119827E+00; + COFD[10514] = -3.74837536E-01; + COFD[10515] = 1.39371282E-02; + COFD[10516] = -2.06282331E+01; + COFD[10517] = 4.85102209E+00; + COFD[10518] = -3.52736781E-01; + COFD[10519] = 1.28240750E-02; + COFD[10520] = -1.83103949E+01; + COFD[10521] = 4.48287609E+00; + COFD[10522] = -3.66965862E-01; + COFD[10523] = 1.59071909E-02; + COFD[10524] = -1.92856443E+01; + COFD[10525] = 4.81388210E+00; + COFD[10526] = -4.06825925E-01; + COFD[10527] = 1.75104439E-02; + COFD[10528] = -1.60199528E+01; + COFD[10529] = 2.60435851E+00; + COFD[10530] = -1.31498277E-02; + COFD[10531] = -3.74534241E-03; + COFD[10532] = -1.87505507E+01; + COFD[10533] = 3.89995393E+00; + COFD[10534] = -2.05850631E-01; + COFD[10535] = 5.54197850E-03; + COFD[10536] = -2.13878773E+01; + COFD[10537] = 5.40451909E+00; + COFD[10538] = -4.44236175E-01; + COFD[10539] = 1.75697920E-02; + COFD[10540] = -1.71975944E+01; + COFD[10541] = 4.24084025E+00; + COFD[10542] = -3.37428619E-01; + COFD[10543] = 1.47032793E-02; + COFD[10544] = -2.19753899E+01; + COFD[10545] = 5.58683463E+00; + COFD[10546] = -4.84337583E-01; + COFD[10547] = 1.99637539E-02; + COFD[10548] = -2.20456149E+01; + COFD[10549] = 5.58472052E+00; + COFD[10550] = -4.82116186E-01; + COFD[10551] = 1.97893577E-02; + COFD[10552] = -1.71772351E+01; + COFD[10553] = 4.24084025E+00; + COFD[10554] = -3.37428619E-01; + COFD[10555] = 1.47032793E-02; + COFD[10556] = -1.69928911E+01; + COFD[10557] = 4.11284248E+00; + COFD[10558] = -3.21656909E-01; + COFD[10559] = 1.40529629E-02; + COFD[10560] = -2.02166492E+01; + COFD[10561] = 5.15331904E+00; + COFD[10562] = -4.46356672E-01; + COFD[10563] = 1.90433569E-02; + COFD[10564] = -1.95186072E+01; + COFD[10565] = 4.92898268E+00; + COFD[10566] = -4.20596220E-01; + COFD[10567] = 1.80606145E-02; + COFD[10568] = -1.89514443E+01; + COFD[10569] = 4.71177194E+00; + COFD[10570] = -3.94794853E-01; + COFD[10571] = 1.70379589E-02; + COFD[10572] = -1.73355356E+01; + COFD[10573] = 4.11284248E+00; + COFD[10574] = -3.21656909E-01; + COFD[10575] = 1.40529629E-02; + COFD[10576] = -2.12589591E+01; + COFD[10577] = 5.41776122E+00; + COFD[10578] = -4.73415189E-01; + COFD[10579] = 1.99258042E-02; + COFD[10580] = -1.73435361E+01; + COFD[10581] = 4.11284248E+00; + COFD[10582] = -3.21656909E-01; + COFD[10583] = 1.40529629E-02; + COFD[10584] = -2.09236046E+01; + COFD[10585] = 5.34818208E+00; + COFD[10586] = -4.68647061E-01; + COFD[10587] = 1.98910506E-02; + COFD[10588] = -2.10662114E+01; + COFD[10589] = 5.36137950E+00; + COFD[10590] = -4.69666459E-01; + COFD[10591] = 1.99071295E-02; + COFD[10592] = -2.13950667E+01; + COFD[10593] = 5.46685775E+00; + COFD[10594] = -4.78665416E-01; + COFD[10595] = 2.01093915E-02; + COFD[10596] = -1.83294195E+01; + COFD[10597] = 4.48570999E+00; + COFD[10598] = -3.67301524E-01; + COFD[10599] = 1.59204254E-02; + COFD[10600] = -1.95162103E+01; + COFD[10601] = 4.94787350E+00; + COFD[10602] = -4.22829292E-01; + COFD[10603] = 1.81487163E-02; + COFD[10604] = -1.95768293E+01; + COFD[10605] = 4.97133070E+00; + COFD[10606] = -4.25604177E-01; + COFD[10607] = 1.82582594E-02; + COFD[10608] = -2.18326395E+01; + COFD[10609] = 5.40298848E+00; + COFD[10610] = -4.43954594E-01; + COFD[10611] = 1.75542998E-02; + COFD[10612] = -2.18363919E+01; + COFD[10613] = 5.40298848E+00; + COFD[10614] = -4.43954594E-01; + COFD[10615] = 1.75542998E-02; + COFD[10616] = -1.95545548E+01; + COFD[10617] = 4.97133070E+00; + COFD[10618] = -4.25604177E-01; + COFD[10619] = 1.82582594E-02; + COFD[10620] = -2.16715459E+01; + COFD[10621] = 5.36811769E+00; + COFD[10622] = -4.37727086E-01; + COFD[10623] = 1.72167686E-02; + COFD[10624] = -2.16795481E+01; + COFD[10625] = 5.36811769E+00; + COFD[10626] = -4.37727086E-01; + COFD[10627] = 1.72167686E-02; + COFD[10628] = -2.11436031E+01; + COFD[10629] = 5.43893233E+00; + COFD[10630] = -4.75546039E-01; + COFD[10631] = 1.99938690E-02; + COFD[10632] = -2.18845393E+01; + COFD[10633] = 5.51302074E+00; + COFD[10634] = -4.65263979E-01; + COFD[10635] = 1.87580679E-02; + COFD[10636] = -2.12515896E+01; + COFD[10637] = 5.43893233E+00; + COFD[10638] = -4.75546039E-01; + COFD[10639] = 1.99938690E-02; + COFD[10640] = -2.17555436E+01; + COFD[10641] = 5.40298848E+00; + COFD[10642] = -4.43954594E-01; + COFD[10643] = 1.75542998E-02; + COFD[10644] = -2.15123809E+01; + COFD[10645] = 5.48426911E+00; + COFD[10646] = -4.80606512E-01; + COFD[10647] = 2.01811046E-02; + COFD[10648] = -2.15203648E+01; + COFD[10649] = 5.48426911E+00; + COFD[10650] = -4.80606512E-01; + COFD[10651] = 2.01811046E-02; + COFD[10652] = -2.15542323E+01; + COFD[10653] = 5.55313619E+00; + COFD[10654] = -4.87753729E-01; + COFD[10655] = 2.04203421E-02; + COFD[10656] = -2.20305135E+01; + COFD[10657] = 5.49663315E+00; + COFD[10658] = -4.61182837E-01; + COFD[10659] = 1.85035558E-02; + COFD[10660] = -2.20260149E+01; + COFD[10661] = 5.49663315E+00; + COFD[10662] = -4.61182837E-01; + COFD[10663] = 1.85035558E-02; + COFD[10664] = -2.15448269E+01; + COFD[10665] = 5.55313619E+00; + COFD[10666] = -4.87753729E-01; + COFD[10667] = 2.04203421E-02; + COFD[10668] = -2.18845393E+01; + COFD[10669] = 5.51302074E+00; + COFD[10670] = -4.65263979E-01; + COFD[10671] = 1.87580679E-02; + COFD[10672] = -2.21049291E+01; + COFD[10673] = 5.42445100E+00; + COFD[10674] = -4.47918761E-01; + COFD[10675] = 1.77729995E-02; + COFD[10676] = -2.21073626E+01; + COFD[10677] = 5.42445100E+00; + COFD[10678] = -4.47918761E-01; + COFD[10679] = 1.77729995E-02; + COFD[10680] = -2.20544895E+01; + COFD[10681] = 5.42445100E+00; + COFD[10682] = -4.47918761E-01; + COFD[10683] = 1.77729995E-02; + COFD[10684] = -2.20348444E+01; + COFD[10685] = 5.49663315E+00; + COFD[10686] = -4.61182837E-01; + COFD[10687] = 1.85035558E-02; + COFD[10688] = -1.96065325E+01; + COFD[10689] = 5.02434088E+00; + COFD[10690] = -4.31889635E-01; + COFD[10691] = 1.85072024E-02; + COFD[10692] = -2.21836230E+01; + COFD[10693] = 5.61233637E+00; + COFD[10694] = -4.91419253E-01; + COFD[10695] = 2.04216738E-02; + COFD[10696] = -2.21792993E+01; + COFD[10697] = 5.61233637E+00; + COFD[10698] = -4.91419253E-01; + COFD[10699] = 2.04216738E-02; + COFD[10700] = -2.13929479E+01; + COFD[10701] = 5.19383977E+00; + COFD[10702] = -4.07893479E-01; + COFD[10703] = 1.56376385E-02; + COFD[10704] = -2.13136909E+01; + COFD[10705] = 5.41776122E+00; + COFD[10706] = -4.73415189E-01; + COFD[10707] = 1.99258042E-02; + COFD[10708] = -2.22466680E+01; + COFD[10709] = 5.40356304E+00; + COFD[10710] = -4.44060256E-01; + COFD[10711] = 1.75601121E-02; + COFD[10712] = -2.21792993E+01; + COFD[10713] = 5.61233637E+00; + COFD[10714] = -4.91419253E-01; + COFD[10715] = 2.04216738E-02; + COFD[10716] = -2.20225772E+01; + COFD[10717] = 5.61211028E+00; + COFD[10718] = -4.90893171E-01; + COFD[10719] = 2.03793118E-02; + COFD[10720] = -2.22899069E+01; + COFD[10721] = 5.49729386E+00; + COFD[10722] = -4.61345729E-01; + COFD[10723] = 1.85136397E-02; + COFD[10724] = -2.23299365E+01; + COFD[10725] = 5.49729386E+00; + COFD[10726] = -4.61345729E-01; + COFD[10727] = 1.85136397E-02; + COFD[10728] = -2.23034301E+01; + COFD[10729] = 5.44800619E+00; + COFD[10730] = -4.52164378E-01; + COFD[10731] = 1.80044871E-02; + COFD[10732] = -2.23175090E+01; + COFD[10733] = 5.43835755E+00; + COFD[10734] = -4.50426465E-01; + COFD[10735] = 1.79097218E-02; + COFD[10736] = -1.26266203E+01; + COFD[10737] = 2.72716229E+00; + COFD[10738] = -1.44028410E-01; + COFD[10739] = 6.44452753E-03; + COFD[10740] = -2.01533613E+01; + COFD[10741] = 5.30680536E+00; + COFD[10742] = -4.27249375E-01; + COFD[10743] = 1.66624789E-02; + COFD[10744] = -1.71711107E+01; + COFD[10745] = 3.99320895E+00; + COFD[10746] = -2.20003552E-01; + COFD[10747] = 6.23458504E-03; + COFD[10748] = -2.14228044E+01; + COFD[10749] = 5.55398840E+00; + COFD[10750] = -4.73143245E-01; + COFD[10751] = 1.92019917E-02; + COFD[10752] = -1.73675170E+01; + COFD[10753] = 3.39359486E+00; + COFD[10754] = -1.30431479E-01; + COFD[10755] = 1.95481403E-03; + COFD[10756] = -1.64045655E+01; + COFD[10757] = 2.89237199E+00; + COFD[10758] = -5.73821276E-02; + COFD[10759] = -1.51675871E-03; + COFD[10760] = -1.78587597E+01; + COFD[10761] = 3.46012129E+00; + COFD[10762] = -1.39321422E-01; + COFD[10763] = 2.29713028E-03; + COFD[10764] = -2.02341772E+01; + COFD[10765] = 5.13953239E+00; + COFD[10766] = -4.45176192E-01; + COFD[10767] = 1.90172140E-02; + COFD[10768] = -2.10509435E+01; + COFD[10769] = 5.38473930E+00; + COFD[10770] = -4.71310853E-01; + COFD[10771] = 1.99222346E-02; + COFD[10772] = -1.11126030E+01; + COFD[10773] = 3.90113957E-01; + COFD[10774] = 3.02700955E-01; + COFD[10775] = -1.83972666E-02; + COFD[10776] = -1.37463448E+01; + COFD[10777] = 1.56625302E+00; + COFD[10778] = 1.35712273E-01; + COFD[10779] = -1.06489262E-02; + COFD[10780] = -1.82953379E+01; + COFD[10781] = 3.82052323E+00; + COFD[10782] = -1.97327746E-01; + COFD[10783] = 5.27317946E-03; + COFD[10784] = -1.97755836E+01; + COFD[10785] = 5.13121224E+00; + COFD[10786] = -4.44310133E-01; + COFD[10787] = 1.89883550E-02; + COFD[10788] = -2.15492411E+01; + COFD[10789] = 5.20389756E+00; + COFD[10790] = -4.12553154E-01; + COFD[10791] = 1.59728058E-02; + COFD[10792] = -2.05808416E+01; + COFD[10793] = 4.70441666E+00; + COFD[10794] = -3.35148579E-01; + COFD[10795] = 1.21338314E-02; + COFD[10796] = -1.87654664E+01; + COFD[10797] = 4.79683898E+00; + COFD[10798] = -4.04829719E-01; + COFD[10799] = 1.74325475E-02; + COFD[10800] = -1.85705122E+01; + COFD[10801] = 4.67076124E+00; + COFD[10802] = -3.90022427E-01; + COFD[10803] = 1.68533953E-02; + COFD[10804] = -2.14475649E+01; + COFD[10805] = 5.32064919E+00; + COFD[10806] = -4.34921818E-01; + COFD[10807] = 1.72425743E-02; + COFD[10808] = -2.08540781E+01; + COFD[10809] = 5.33777847E+00; + COFD[10810] = -4.63800132E-01; + COFD[10811] = 1.95389214E-02; + COFD[10812] = -2.05238229E+01; + COFD[10813] = 5.23355494E+00; + COFD[10814] = -4.55249645E-01; + COFD[10815] = 1.93679438E-02; + COFD[10816] = -1.89290850E+01; + COFD[10817] = 4.67076124E+00; + COFD[10818] = -3.90022427E-01; + COFD[10819] = 1.68533953E-02; + COFD[10820] = -2.20875832E+01; + COFD[10821] = 5.58518321E+00; + COFD[10822] = -4.80534235E-01; + COFD[10823] = 1.96556393E-02; + COFD[10824] = -1.89378338E+01; + COFD[10825] = 4.67076124E+00; + COFD[10826] = -3.90022427E-01; + COFD[10827] = 1.68533953E-02; + COFD[10828] = -2.19466069E+01; + COFD[10829] = 5.60963444E+00; + COFD[10830] = -4.89805286E-01; + COFD[10831] = 2.03017681E-02; + COFD[10832] = -2.20824303E+01; + COFD[10833] = 5.58453994E+00; + COFD[10834] = -4.82219525E-01; + COFD[10835] = 1.97988793E-02; + COFD[10836] = -2.20411752E+01; + COFD[10837] = 5.52696780E+00; + COFD[10838] = -4.67978555E-01; + COFD[10839] = 1.89119357E-02; + COFD[10840] = -2.02642156E+01; + COFD[10841] = 5.14499744E+00; + COFD[10842] = -4.45694433E-01; + COFD[10843] = 1.90318647E-02; + COFD[10844] = -2.11383407E+01; + COFD[10845] = 5.45547108E+00; + COFD[10846] = -4.77406975E-01; + COFD[10847] = 2.00634422E-02; + COFD[10848] = -2.09612533E+01; + COFD[10849] = 5.40870099E+00; + COFD[10850] = -4.73017610E-01; + COFD[10851] = 1.99399066E-02; + COFD[10852] = -2.04462800E+01; + COFD[10853] = 4.60682543E+00; + COFD[10854] = -3.13971634E-01; + COFD[10855] = 1.08661011E-02; + COFD[10856] = -2.04504680E+01; + COFD[10857] = 4.60682543E+00; + COFD[10858] = -3.13971634E-01; + COFD[10859] = 1.08661011E-02; + COFD[10860] = -2.09376165E+01; + COFD[10861] = 5.40870099E+00; + COFD[10862] = -4.73017610E-01; + COFD[10863] = 1.99399066E-02; + COFD[10864] = -2.01801599E+01; + COFD[10865] = 4.53183330E+00; + COFD[10866] = -3.02186760E-01; + COFD[10867] = 1.02756490E-02; + COFD[10868] = -2.01889105E+01; + COFD[10869] = 4.53183330E+00; + COFD[10870] = -3.02186760E-01; + COFD[10871] = 1.02756490E-02; + COFD[10872] = -2.19147934E+01; + COFD[10873] = 5.58503445E+00; + COFD[10874] = -4.79552117E-01; + COFD[10875] = 1.95750393E-02; + COFD[10876] = -1.95876943E+01; + COFD[10877] = 4.27642977E+00; + COFD[10878] = -2.68040785E-01; + COFD[10879] = 8.77649540E-03; + COFD[10880] = -2.20338827E+01; + COFD[10881] = 5.58503445E+00; + COFD[10882] = -4.79552117E-01; + COFD[10883] = 1.95750393E-02; + COFD[10884] = -2.03609926E+01; + COFD[10885] = 4.60682543E+00; + COFD[10886] = -3.13971634E-01; + COFD[10887] = 1.08661011E-02; + COFD[10888] = -2.21384769E+01; + COFD[10889] = 5.56656297E+00; + COFD[10890] = -4.75500048E-01; + COFD[10891] = 1.93332291E-02; + COFD[10892] = -2.21472082E+01; + COFD[10893] = 5.56656297E+00; + COFD[10894] = -4.75500048E-01; + COFD[10895] = 1.93332291E-02; + COFD[10896] = -2.18947765E+01; + COFD[10897] = 5.51302074E+00; + COFD[10898] = -4.65263979E-01; + COFD[10899] = 1.87580679E-02; + COFD[10900] = -2.09272370E+01; + COFD[10901] = 4.82184721E+00; + COFD[10902] = -3.48128875E-01; + COFD[10903] = 1.25918978E-02; + COFD[10904] = -2.09222393E+01; + COFD[10905] = 4.82184721E+00; + COFD[10906] = -3.48128875E-01; + COFD[10907] = 1.25918978E-02; + COFD[10908] = -2.18845393E+01; + COFD[10909] = 5.51302074E+00; + COFD[10910] = -4.65263979E-01; + COFD[10911] = 1.87580679E-02; + COFD[10912] = -1.95876943E+01; + COFD[10913] = 4.27642977E+00; + COFD[10914] = -2.68040785E-01; + COFD[10915] = 8.77649540E-03; + COFD[10916] = -2.07921114E+01; + COFD[10917] = 4.65728078E+00; + COFD[10918] = -3.22002062E-01; + COFD[10919] = 1.12723316E-02; + COFD[10920] = -2.07948552E+01; + COFD[10921] = 4.65728078E+00; + COFD[10922] = -3.22002062E-01; + COFD[10923] = 1.12723316E-02; + COFD[10924] = -2.07356051E+01; + COFD[10925] = 4.65728078E+00; + COFD[10926] = -3.22002062E-01; + COFD[10927] = 1.12723316E-02; + COFD[10928] = -2.09320530E+01; + COFD[10929] = 4.82184721E+00; + COFD[10930] = -3.48128875E-01; + COFD[10931] = 1.25918978E-02; + COFD[10932] = -2.09241584E+01; + COFD[10933] = 5.42316225E+00; + COFD[10934] = -4.73702801E-01; + COFD[10935] = 1.99217718E-02; + COFD[10936] = -2.21761978E+01; + COFD[10937] = 5.41196486E+00; + COFD[10938] = -4.45632422E-01; + COFD[10939] = 1.76474237E-02; + COFD[10940] = -2.21713895E+01; + COFD[10941] = 5.41196486E+00; + COFD[10942] = -4.45632422E-01; + COFD[10943] = 1.76474237E-02; + COFD[10944] = -1.93995810E+01; + COFD[10945] = 4.14577053E+00; + COFD[10946] = -2.43003893E-01; + COFD[10947] = 7.35638742E-03; + COFD[10948] = -2.21488664E+01; + COFD[10949] = 5.58518321E+00; + COFD[10950] = -4.80534235E-01; + COFD[10951] = 1.96556393E-02; + COFD[10952] = -2.01632111E+01; + COFD[10953] = 4.29734054E+00; + COFD[10954] = -2.69996092E-01; + COFD[10955] = 8.82119324E-03; + COFD[10956] = -2.21713895E+01; + COFD[10957] = 5.41196486E+00; + COFD[10958] = -4.45632422E-01; + COFD[10959] = 1.76474237E-02; + COFD[10960] = -2.19873490E+01; + COFD[10961] = 5.39977369E+00; + COFD[10962] = -4.43340854E-01; + COFD[10963] = 1.75199613E-02; + COFD[10964] = -1.96644017E+01; + COFD[10965] = 4.10243990E+00; + COFD[10966] = -2.41017885E-01; + COFD[10967] = 7.43578670E-03; + COFD[10968] = -1.97101215E+01; + COFD[10969] = 4.10243990E+00; + COFD[10970] = -2.41017885E-01; + COFD[10971] = 7.43578670E-03; + COFD[10972] = -2.10615193E+01; + COFD[10973] = 4.70949316E+00; + COFD[10974] = -3.30249025E-01; + COFD[10975] = 1.16875502E-02; + COFD[10976] = -1.97650745E+01; + COFD[10977] = 4.10064199E+00; + COFD[10978] = -2.40931135E-01; + COFD[10979] = 7.43213546E-03; + COFD[10980] = -1.29748898E+01; + COFD[10981] = 2.76810408E+00; + COFD[10982] = -1.49277731E-01; + COFD[10983] = 6.66889002E-03; + COFD[10984] = -2.03110147E+01; + COFD[10985] = 5.25749096E+00; + COFD[10986] = -4.18871348E-01; + COFD[10987] = 1.62204448E-02; + COFD[10988] = -1.72367591E+01; + COFD[10989] = 3.90622390E+00; + COFD[10990] = -2.06807616E-01; + COFD[10991] = 5.58892594E-03; + COFD[10992] = -2.16809895E+01; + COFD[10993] = 5.51078243E+00; + COFD[10994] = -4.64843042E-01; + COFD[10995] = 1.87345618E-02; + COFD[10996] = -1.91119453E+01; + COFD[10997] = 4.07637656E+00; + COFD[10998] = -2.32523900E-01; + COFD[10999] = 6.84465193E-03; + COFD[11000] = -1.78038538E+01; + COFD[11001] = 3.38620667E+00; + COFD[11002] = -1.28331518E-01; + COFD[11003] = 1.76820158E-03; + COFD[11004] = -1.75840131E+01; + COFD[11005] = 3.16971112E+00; + COFD[11006] = -9.62217423E-02; + COFD[11007] = 2.25481371E-04; + COFD[11008] = -2.06405757E+01; + COFD[11009] = 5.16447415E+00; + COFD[11010] = -4.47257965E-01; + COFD[11011] = 1.90599558E-02; + COFD[11012] = -2.14962288E+01; + COFD[11013] = 5.40908952E+00; + COFD[11014] = -4.73046472E-01; + COFD[11015] = 1.99402966E-02; + COFD[11016] = -1.06578543E+01; + COFD[11017] = 1.18270609E-02; + COFD[11018] = 3.59778512E-01; + COFD[11019] = -2.12068274E-02; + COFD[11020] = -1.43324707E+01; + COFD[11021] = 1.66309753E+00; + COFD[11022] = 1.24017990E-01; + COFD[11023] = -1.02386503E-02; + COFD[11024] = -1.96618374E+01; + COFD[11025] = 4.29608735E+00; + COFD[11026] = -2.65826719E-01; + COFD[11027] = 8.47484834E-03; + COFD[11028] = -1.95394862E+01; + COFD[11029] = 4.95249173E+00; + COFD[11030] = -4.23376552E-01; + COFD[11031] = 1.81703714E-02; + COFD[11032] = -2.18516842E+01; + COFD[11033] = 5.13193520E+00; + COFD[11034] = -3.97591658E-01; + COFD[11035] = 1.51012073E-02; + COFD[11036] = -2.17206005E+01; + COFD[11037] = 5.04321177E+00; + COFD[11038] = -3.83163112E-01; + COFD[11039] = 1.43602133E-02; + COFD[11040] = -1.95135800E+01; + COFD[11041] = 4.95249173E+00; + COFD[11042] = -4.23376552E-01; + COFD[11043] = 1.81703714E-02; + COFD[11044] = -1.92390790E+01; + COFD[11045] = 4.80472875E+00; + COFD[11046] = -4.05752803E-01; + COFD[11047] = 1.74685236E-02; + COFD[11048] = -2.21205798E+01; + COFD[11049] = 5.61086726E+00; + COFD[11050] = -4.91417868E-01; + COFD[11051] = 2.04289807E-02; + COFD[11052] = -2.16168439E+01; + COFD[11053] = 5.48245001E+00; + COFD[11054] = -4.80403667E-01; + COFD[11055] = 2.01736082E-02; + COFD[11056] = -2.12617740E+01; + COFD[11057] = 5.36579389E+00; + COFD[11058] = -4.69951457E-01; + COFD[11059] = 1.99077670E-02; + COFD[11060] = -1.96378273E+01; + COFD[11061] = 4.80472875E+00; + COFD[11062] = -4.05752803E-01; + COFD[11063] = 1.74685236E-02; + COFD[11064] = -2.24013609E+01; + COFD[11065] = 5.52133690E+00; + COFD[11066] = -4.66887398E-01; + COFD[11067] = 1.88502200E-02; + COFD[11068] = -1.96493348E+01; + COFD[11069] = 4.80472875E+00; + COFD[11070] = -4.05752803E-01; + COFD[11071] = 1.74685236E-02; + COFD[11072] = -2.23215598E+01; + COFD[11073] = 5.58492364E+00; + COFD[11074] = -4.81616278E-01; + COFD[11075] = 1.97467452E-02; + COFD[11076] = -2.24329968E+01; + COFD[11077] = 5.58514637E+00; + COFD[11078] = -4.80700722E-01; + COFD[11079] = 1.96696269E-02; + COFD[11080] = -2.23783985E+01; + COFD[11081] = 5.49916900E+00; + COFD[11082] = -4.61818485E-01; + COFD[11083] = 1.85431163E-02; + COFD[11084] = -2.06595614E+01; + COFD[11085] = 5.16748146E+00; + COFD[11086] = -4.47594939E-01; + COFD[11087] = 1.90724110E-02; + COFD[11088] = -2.15433753E+01; + COFD[11089] = 5.49964831E+00; + COFD[11090] = -4.82275380E-01; + COFD[11091] = 2.02405072E-02; + COFD[11092] = -2.15927745E+01; + COFD[11093] = 5.51982454E+00; + COFD[11094] = -4.84452039E-01; + COFD[11095] = 2.03175522E-02; + COFD[11096] = -2.01825558E+01; + COFD[11097] = 4.29138907E+00; + COFD[11098] = -2.65108149E-01; + COFD[11099] = 8.43949637E-03; + COFD[11100] = -2.01885174E+01; + COFD[11101] = 4.29138907E+00; + COFD[11102] = -2.65108149E-01; + COFD[11103] = 8.43949637E-03; + COFD[11104] = -2.15647437E+01; + COFD[11105] = 5.51982454E+00; + COFD[11106] = -4.84452039E-01; + COFD[11107] = 2.03175522E-02; + COFD[11108] = -1.98087325E+01; + COFD[11109] = 4.18758010E+00; + COFD[11110] = -2.49327776E-01; + COFD[11111] = 7.66559103E-03; + COFD[11112] = -1.98202421E+01; + COFD[11113] = 4.18758010E+00; + COFD[11114] = -2.49327776E-01; + COFD[11115] = 7.66559103E-03; + COFD[11116] = -2.21629205E+01; + COFD[11117] = 5.50506115E+00; + COFD[11118] = -4.63563533E-01; + COFD[11119] = 1.86575247E-02; + COFD[11120] = -2.07921114E+01; + COFD[11121] = 4.65728078E+00; + COFD[11122] = -3.22002062E-01; + COFD[11123] = 1.12723316E-02; + COFD[11124] = -2.23247419E+01; + COFD[11125] = 5.50506115E+00; + COFD[11126] = -4.63563533E-01; + COFD[11127] = 1.86575247E-02; + COFD[11128] = -2.00653030E+01; + COFD[11129] = 4.29138907E+00; + COFD[11130] = -2.65108149E-01; + COFD[11131] = 8.43949637E-03; + COFD[11132] = -2.23843314E+01; + COFD[11133] = 5.49239750E+00; + COFD[11134] = -4.60320987E-01; + COFD[11135] = 1.84538922E-02; + COFD[11136] = -2.23958183E+01; + COFD[11137] = 5.49239750E+00; + COFD[11138] = -4.60320987E-01; + COFD[11139] = 1.84538922E-02; + COFD[11140] = -2.21181668E+01; + COFD[11141] = 5.42445100E+00; + COFD[11142] = -4.47918761E-01; + COFD[11143] = 1.77729995E-02; + COFD[11144] = -2.07817939E+01; + COFD[11145] = 4.56211059E+00; + COFD[11146] = -3.06895158E-01; + COFD[11147] = 1.05100393E-02; + COFD[11148] = -2.07748108E+01; + COFD[11149] = 4.56211059E+00; + COFD[11150] = -3.06895158E-01; + COFD[11151] = 1.05100393E-02; + COFD[11152] = -2.21049291E+01; + COFD[11153] = 5.42445100E+00; + COFD[11154] = -4.47918761E-01; + COFD[11155] = 1.77729995E-02; + COFD[11156] = -2.07921114E+01; + COFD[11157] = 4.65728078E+00; + COFD[11158] = -3.22002062E-01; + COFD[11159] = 1.12723316E-02; + COFD[11160] = -2.05740728E+01; + COFD[11161] = 4.35883159E+00; + COFD[11162] = -2.75434484E-01; + COFD[11163] = 8.94819804E-03; + COFD[11164] = -2.05781494E+01; + COFD[11165] = 4.35883159E+00; + COFD[11166] = -2.75434484E-01; + COFD[11167] = 8.94819804E-03; + COFD[11168] = -2.04923649E+01; + COFD[11169] = 4.35883159E+00; + COFD[11170] = -2.75434484E-01; + COFD[11171] = 8.94819804E-03; + COFD[11172] = -2.07885496E+01; + COFD[11173] = 4.56211059E+00; + COFD[11174] = -3.06895158E-01; + COFD[11175] = 1.05100393E-02; + COFD[11176] = -2.17211251E+01; + COFD[11177] = 5.55511977E+00; + COFD[11178] = -4.87927156E-01; + COFD[11179] = 2.04245402E-02; + COFD[11180] = -2.22743933E+01; + COFD[11181] = 5.26251942E+00; + COFD[11182] = -4.19749995E-01; + COFD[11183] = 1.62674716E-02; + COFD[11184] = -2.22676472E+01; + COFD[11185] = 5.26251942E+00; + COFD[11186] = -4.19749995E-01; + COFD[11187] = 1.62674716E-02; + COFD[11188] = -1.89593536E+01; + COFD[11189] = 3.77520653E+00; + COFD[11190] = -1.86697708E-01; + COFD[11191] = 4.59896130E-03; + COFD[11192] = -2.24897905E+01; + COFD[11193] = 5.52133690E+00; + COFD[11194] = -4.66887398E-01; + COFD[11195] = 1.88502200E-02; + COFD[11196] = -2.06193460E+01; + COFD[11197] = 4.29315014E+00; + COFD[11198] = -2.65377485E-01; + COFD[11199] = 8.45274673E-03; + COFD[11200] = -2.22676472E+01; + COFD[11201] = 5.26251942E+00; + COFD[11202] = -4.19749995E-01; + COFD[11203] = 1.62674716E-02; + COFD[11204] = -2.20850991E+01; + COFD[11205] = 5.24609974E+00; + COFD[11206] = -4.16866354E-01; + COFD[11207] = 1.61128051E-02; + COFD[11208] = -2.10923279E+01; + COFD[11209] = 4.56636018E+00; + COFD[11210] = -3.07561072E-01; + COFD[11211] = 1.05433365E-02; + COFD[11212] = -2.11642698E+01; + COFD[11213] = 4.56636018E+00; + COFD[11214] = -3.07561072E-01; + COFD[11215] = 1.05433365E-02; + COFD[11216] = -2.08791136E+01; + COFD[11217] = 4.42456061E+00; + COFD[11218] = -2.85539178E-01; + COFD[11219] = 9.44771094E-03; + COFD[11220] = -2.08708119E+01; + COFD[11221] = 4.39718561E+00; + COFD[11222] = -2.81331762E-01; + COFD[11223] = 9.23963405E-03; + COFD[11224] = -1.29753896E+01; + COFD[11225] = 2.76810408E+00; + COFD[11226] = -1.49277731E-01; + COFD[11227] = 6.66889002E-03; + COFD[11228] = -2.03112743E+01; + COFD[11229] = 5.25749096E+00; + COFD[11230] = -4.18871348E-01; + COFD[11231] = 1.62204448E-02; + COFD[11232] = -1.72368910E+01; + COFD[11233] = 3.90622390E+00; + COFD[11234] = -2.06807616E-01; + COFD[11235] = 5.58892594E-03; + COFD[11236] = -2.16826782E+01; + COFD[11237] = 5.51078243E+00; + COFD[11238] = -4.64843042E-01; + COFD[11239] = 1.87345618E-02; + COFD[11240] = -1.91137174E+01; + COFD[11241] = 4.07637656E+00; + COFD[11242] = -2.32523900E-01; + COFD[11243] = 6.84465193E-03; + COFD[11244] = -1.78057072E+01; + COFD[11245] = 3.38620667E+00; + COFD[11246] = -1.28331518E-01; + COFD[11247] = 1.76820158E-03; + COFD[11248] = -1.75868130E+01; + COFD[11249] = 3.16971112E+00; + COFD[11250] = -9.62217423E-02; + COFD[11251] = 2.25481371E-04; + COFD[11252] = -2.06431361E+01; + COFD[11253] = 5.16447415E+00; + COFD[11254] = -4.47257965E-01; + COFD[11255] = 1.90599558E-02; + COFD[11256] = -2.14994507E+01; + COFD[11257] = 5.40908952E+00; + COFD[11258] = -4.73046472E-01; + COFD[11259] = 1.99402966E-02; + COFD[11260] = -1.06607679E+01; + COFD[11261] = 1.18270609E-02; + COFD[11262] = 3.59778512E-01; + COFD[11263] = -2.12068274E-02; + COFD[11264] = -1.43353280E+01; + COFD[11265] = 1.66309753E+00; + COFD[11266] = 1.24017990E-01; + COFD[11267] = -1.02386503E-02; + COFD[11268] = -1.96636115E+01; + COFD[11269] = 4.29608735E+00; + COFD[11270] = -2.65826719E-01; + COFD[11271] = 8.47484834E-03; + COFD[11272] = -1.95411769E+01; + COFD[11273] = 4.95249173E+00; + COFD[11274] = -4.23376552E-01; + COFD[11275] = 1.81703714E-02; + COFD[11276] = -2.18551856E+01; + COFD[11277] = 5.13193520E+00; + COFD[11278] = -3.97591658E-01; + COFD[11279] = 1.51012073E-02; + COFD[11280] = -2.17241454E+01; + COFD[11281] = 5.04321177E+00; + COFD[11282] = -3.83163112E-01; + COFD[11283] = 1.43602133E-02; + COFD[11284] = -1.95151852E+01; + COFD[11285] = 4.95249173E+00; + COFD[11286] = -4.23376552E-01; + COFD[11287] = 1.81703714E-02; + COFD[11288] = -1.92405965E+01; + COFD[11289] = 4.80472875E+00; + COFD[11290] = -4.05752803E-01; + COFD[11291] = 1.74685236E-02; + COFD[11292] = -2.21233224E+01; + COFD[11293] = 5.61086726E+00; + COFD[11294] = -4.91417868E-01; + COFD[11295] = 2.04289807E-02; + COFD[11296] = -2.16195266E+01; + COFD[11297] = 5.48245001E+00; + COFD[11298] = -4.80403667E-01; + COFD[11299] = 2.01736082E-02; + COFD[11300] = -2.12645754E+01; + COFD[11301] = 5.36579389E+00; + COFD[11302] = -4.69951457E-01; + COFD[11303] = 1.99077670E-02; + COFD[11304] = -1.96404503E+01; + COFD[11305] = 4.80472875E+00; + COFD[11306] = -4.05752803E-01; + COFD[11307] = 1.74685236E-02; + COFD[11308] = -2.24047739E+01; + COFD[11309] = 5.52133690E+00; + COFD[11310] = -4.66887398E-01; + COFD[11311] = 1.88502200E-02; + COFD[11312] = -1.96520190E+01; + COFD[11313] = 4.80472875E+00; + COFD[11314] = -4.05752803E-01; + COFD[11315] = 1.74685236E-02; + COFD[11316] = -2.23243039E+01; + COFD[11317] = 5.58492364E+00; + COFD[11318] = -4.81616278E-01; + COFD[11319] = 1.97467452E-02; + COFD[11320] = -2.24357995E+01; + COFD[11321] = 5.58514637E+00; + COFD[11322] = -4.80700722E-01; + COFD[11323] = 1.96696269E-02; + COFD[11324] = -2.23818113E+01; + COFD[11325] = 5.49916900E+00; + COFD[11326] = -4.61818485E-01; + COFD[11327] = 1.85431163E-02; + COFD[11328] = -2.06621215E+01; + COFD[11329] = 5.16748146E+00; + COFD[11330] = -4.47594939E-01; + COFD[11331] = 1.90724110E-02; + COFD[11332] = -2.15450677E+01; + COFD[11333] = 5.49964831E+00; + COFD[11334] = -4.82275380E-01; + COFD[11335] = 2.02405072E-02; + COFD[11336] = -2.15943815E+01; + COFD[11337] = 5.51982454E+00; + COFD[11338] = -4.84452039E-01; + COFD[11339] = 2.03175522E-02; + COFD[11340] = -2.01861015E+01; + COFD[11341] = 4.29138907E+00; + COFD[11342] = -2.65108149E-01; + COFD[11343] = 8.43949637E-03; + COFD[11344] = -2.01921058E+01; + COFD[11345] = 4.29138907E+00; + COFD[11346] = -2.65108149E-01; + COFD[11347] = 8.43949637E-03; + COFD[11348] = -2.15662629E+01; + COFD[11349] = 5.51982454E+00; + COFD[11350] = -4.84452039E-01; + COFD[11351] = 2.03175522E-02; + COFD[11352] = -1.98113552E+01; + COFD[11353] = 4.18758010E+00; + COFD[11354] = -2.49327776E-01; + COFD[11355] = 7.66559103E-03; + COFD[11356] = -1.98229261E+01; + COFD[11357] = 4.18758010E+00; + COFD[11358] = -2.49327776E-01; + COFD[11359] = 7.66559103E-03; + COFD[11360] = -2.21654834E+01; + COFD[11361] = 5.50506115E+00; + COFD[11362] = -4.63563533E-01; + COFD[11363] = 1.86575247E-02; + COFD[11364] = -2.07948552E+01; + COFD[11365] = 4.65728078E+00; + COFD[11366] = -3.22002062E-01; + COFD[11367] = 1.12723316E-02; + COFD[11368] = -2.23282876E+01; + COFD[11369] = 5.50506115E+00; + COFD[11370] = -4.63563533E-01; + COFD[11371] = 1.86575247E-02; + COFD[11372] = -2.00681054E+01; + COFD[11373] = 4.29138907E+00; + COFD[11374] = -2.65108149E-01; + COFD[11375] = 8.43949637E-03; + COFD[11376] = -2.23869568E+01; + COFD[11377] = 5.49239750E+00; + COFD[11378] = -4.60320987E-01; + COFD[11379] = 1.84538922E-02; + COFD[11380] = -2.23985049E+01; + COFD[11381] = 5.49239750E+00; + COFD[11382] = -4.60320987E-01; + COFD[11383] = 1.84538922E-02; + COFD[11384] = -2.21206657E+01; + COFD[11385] = 5.42445100E+00; + COFD[11386] = -4.47918761E-01; + COFD[11387] = 1.77729995E-02; + COFD[11388] = -2.07851627E+01; + COFD[11389] = 4.56211059E+00; + COFD[11390] = -3.06895158E-01; + COFD[11391] = 1.05100393E-02; + COFD[11392] = -2.07781327E+01; + COFD[11393] = 4.56211059E+00; + COFD[11394] = -3.06895158E-01; + COFD[11395] = 1.05100393E-02; + COFD[11396] = -2.21073626E+01; + COFD[11397] = 5.42445100E+00; + COFD[11398] = -4.47918761E-01; + COFD[11399] = 1.77729995E-02; + COFD[11400] = -2.07948552E+01; + COFD[11401] = 4.65728078E+00; + COFD[11402] = -3.22002062E-01; + COFD[11403] = 1.12723316E-02; + COFD[11404] = -2.05781494E+01; + COFD[11405] = 4.35883159E+00; + COFD[11406] = -2.75434484E-01; + COFD[11407] = 8.94819804E-03; + COFD[11408] = -2.05822595E+01; + COFD[11409] = 4.35883159E+00; + COFD[11410] = -2.75434484E-01; + COFD[11411] = 8.94819804E-03; + COFD[11412] = -2.04958248E+01; + COFD[11413] = 4.35883159E+00; + COFD[11414] = -2.75434484E-01; + COFD[11415] = 8.94819804E-03; + COFD[11416] = -2.07919644E+01; + COFD[11417] = 4.56211059E+00; + COFD[11418] = -3.06895158E-01; + COFD[11419] = 1.05100393E-02; + COFD[11420] = -2.17243992E+01; + COFD[11421] = 5.55511977E+00; + COFD[11422] = -4.87927156E-01; + COFD[11423] = 2.04245402E-02; + COFD[11424] = -2.22778100E+01; + COFD[11425] = 5.26251942E+00; + COFD[11426] = -4.19749995E-01; + COFD[11427] = 1.62674716E-02; + COFD[11428] = -2.22710180E+01; + COFD[11429] = 5.26251942E+00; + COFD[11430] = -4.19749995E-01; + COFD[11431] = 1.62674716E-02; + COFD[11432] = -1.89619152E+01; + COFD[11433] = 3.77520653E+00; + COFD[11434] = -1.86697708E-01; + COFD[11435] = 4.59896130E-03; + COFD[11436] = -2.24938665E+01; + COFD[11437] = 5.52133690E+00; + COFD[11438] = -4.66887398E-01; + COFD[11439] = 1.88502200E-02; + COFD[11440] = -2.06238445E+01; + COFD[11441] = 4.29315014E+00; + COFD[11442] = -2.65377485E-01; + COFD[11443] = 8.45274673E-03; + COFD[11444] = -2.22710180E+01; + COFD[11445] = 5.26251942E+00; + COFD[11446] = -4.19749995E-01; + COFD[11447] = 1.62674716E-02; + COFD[11448] = -2.20884231E+01; + COFD[11449] = 5.24609974E+00; + COFD[11450] = -4.16866354E-01; + COFD[11451] = 1.61128051E-02; + COFD[11452] = -2.10968264E+01; + COFD[11453] = 4.56636018E+00; + COFD[11454] = -3.07561072E-01; + COFD[11455] = 1.05433365E-02; + COFD[11456] = -2.11694682E+01; + COFD[11457] = 4.56636018E+00; + COFD[11458] = -3.07561072E-01; + COFD[11459] = 1.05433365E-02; + COFD[11460] = -2.08835569E+01; + COFD[11461] = 4.42456061E+00; + COFD[11462] = -2.85539178E-01; + COFD[11463] = 9.44771094E-03; + COFD[11464] = -2.08756750E+01; + COFD[11465] = 4.39718561E+00; + COFD[11466] = -2.81331762E-01; + COFD[11467] = 9.23963405E-03; + COFD[11468] = -1.29640861E+01; + COFD[11469] = 2.76810408E+00; + COFD[11470] = -1.49277731E-01; + COFD[11471] = 6.66889002E-03; + COFD[11472] = -2.03053727E+01; + COFD[11473] = 5.25749096E+00; + COFD[11474] = -4.18871348E-01; + COFD[11475] = 1.62204448E-02; + COFD[11476] = -1.72338843E+01; + COFD[11477] = 3.90622390E+00; + COFD[11478] = -2.06807616E-01; + COFD[11479] = 5.58892594E-03; + COFD[11480] = -2.16454267E+01; + COFD[11481] = 5.51078243E+00; + COFD[11482] = -4.64843042E-01; + COFD[11483] = 1.87345618E-02; + COFD[11484] = -1.90746938E+01; + COFD[11485] = 4.07637656E+00; + COFD[11486] = -2.32523900E-01; + COFD[11487] = 6.84465193E-03; + COFD[11488] = -1.77649621E+01; + COFD[11489] = 3.38620667E+00; + COFD[11490] = -1.28331518E-01; + COFD[11491] = 1.76820158E-03; + COFD[11492] = -1.75264190E+01; + COFD[11493] = 3.16971112E+00; + COFD[11494] = -9.62217423E-02; + COFD[11495] = 2.25481371E-04; + COFD[11496] = -2.05876464E+01; + COFD[11497] = 5.16447415E+00; + COFD[11498] = -4.47257965E-01; + COFD[11499] = 1.90599558E-02; + COFD[11500] = -2.14305283E+01; + COFD[11501] = 5.40908952E+00; + COFD[11502] = -4.73046472E-01; + COFD[11503] = 1.99402966E-02; + COFD[11504] = -1.05980638E+01; + COFD[11505] = 1.18270609E-02; + COFD[11506] = 3.59778512E-01; + COFD[11507] = -2.12068274E-02; + COFD[11508] = -1.42737653E+01; + COFD[11509] = 1.66309753E+00; + COFD[11510] = 1.24017990E-01; + COFD[11511] = -1.02386503E-02; + COFD[11512] = -1.96245463E+01; + COFD[11513] = 4.29608735E+00; + COFD[11514] = -2.65826719E-01; + COFD[11515] = 8.47484834E-03; + COFD[11516] = -1.95038826E+01; + COFD[11517] = 4.95249173E+00; + COFD[11518] = -4.23376552E-01; + COFD[11519] = 1.81703714E-02; + COFD[11520] = -2.17806900E+01; + COFD[11521] = 5.13193520E+00; + COFD[11522] = -3.97591658E-01; + COFD[11523] = 1.51012073E-02; + COFD[11524] = -2.16487878E+01; + COFD[11525] = 5.04321177E+00; + COFD[11526] = -3.83163112E-01; + COFD[11527] = 1.43602133E-02; + COFD[11528] = -1.94797147E+01; + COFD[11529] = 4.95249173E+00; + COFD[11530] = -4.23376552E-01; + COFD[11531] = 1.81703714E-02; + COFD[11532] = -1.92070049E+01; + COFD[11533] = 4.80472875E+00; + COFD[11534] = -4.05752803E-01; + COFD[11535] = 1.74685236E-02; + COFD[11536] = -2.20640963E+01; + COFD[11537] = 5.61086726E+00; + COFD[11538] = -4.91417868E-01; + COFD[11539] = 2.04289807E-02; + COFD[11540] = -2.15615257E+01; + COFD[11541] = 5.48245001E+00; + COFD[11542] = -4.80403667E-01; + COFD[11543] = 2.01736082E-02; + COFD[11544] = -2.12041532E+01; + COFD[11545] = 5.36579389E+00; + COFD[11546] = -4.69951457E-01; + COFD[11547] = 1.99077670E-02; + COFD[11548] = -1.95836745E+01; + COFD[11549] = 4.80472875E+00; + COFD[11550] = -4.05752803E-01; + COFD[11551] = 1.74685236E-02; + COFD[11552] = -2.23320349E+01; + COFD[11553] = 5.52133690E+00; + COFD[11554] = -4.66887398E-01; + COFD[11555] = 1.88502200E-02; + COFD[11556] = -1.95939886E+01; + COFD[11557] = 4.80472875E+00; + COFD[11558] = -4.05752803E-01; + COFD[11559] = 1.74685236E-02; + COFD[11560] = -2.22650489E+01; + COFD[11561] = 5.58492364E+00; + COFD[11562] = -4.81616278E-01; + COFD[11563] = 1.97467452E-02; + COFD[11564] = -2.23753492E+01; + COFD[11565] = 5.58514637E+00; + COFD[11566] = -4.80700722E-01; + COFD[11567] = 1.96696269E-02; + COFD[11568] = -2.23090759E+01; + COFD[11569] = 5.49916900E+00; + COFD[11570] = -4.61818485E-01; + COFD[11571] = 1.85431163E-02; + COFD[11572] = -2.06066370E+01; + COFD[11573] = 5.16748146E+00; + COFD[11574] = -4.47594939E-01; + COFD[11575] = 1.90724110E-02; + COFD[11576] = -2.15077378E+01; + COFD[11577] = 5.49964831E+00; + COFD[11578] = -4.82275380E-01; + COFD[11579] = 2.02405072E-02; + COFD[11580] = -2.15588743E+01; + COFD[11581] = 5.51982454E+00; + COFD[11582] = -4.84452039E-01; + COFD[11583] = 2.03175522E-02; + COFD[11584] = -2.01107270E+01; + COFD[11585] = 4.29138907E+00; + COFD[11586] = -2.65108149E-01; + COFD[11587] = 8.43949637E-03; + COFD[11588] = -2.01158867E+01; + COFD[11589] = 4.29138907E+00; + COFD[11590] = -2.65108149E-01; + COFD[11591] = 8.43949637E-03; + COFD[11592] = -2.15326336E+01; + COFD[11593] = 5.51982454E+00; + COFD[11594] = -4.84452039E-01; + COFD[11595] = 2.03175522E-02; + COFD[11596] = -1.97545845E+01; + COFD[11597] = 4.18758010E+00; + COFD[11598] = -2.49327776E-01; + COFD[11599] = 7.66559103E-03; + COFD[11600] = -1.97649005E+01; + COFD[11601] = 4.18758010E+00; + COFD[11602] = -2.49327776E-01; + COFD[11603] = 7.66559103E-03; + COFD[11604] = -2.21099420E+01; + COFD[11605] = 5.50506115E+00; + COFD[11606] = -4.63563533E-01; + COFD[11607] = 1.86575247E-02; + COFD[11608] = -2.07356051E+01; + COFD[11609] = 4.65728078E+00; + COFD[11610] = -3.22002062E-01; + COFD[11611] = 1.12723316E-02; + COFD[11612] = -2.22529131E+01; + COFD[11613] = 5.50506115E+00; + COFD[11614] = -4.63563533E-01; + COFD[11615] = 1.86575247E-02; + COFD[11616] = -2.00076598E+01; + COFD[11617] = 4.29138907E+00; + COFD[11618] = -2.65108149E-01; + COFD[11619] = 8.43949637E-03; + COFD[11620] = -2.23301307E+01; + COFD[11621] = 5.49239750E+00; + COFD[11622] = -4.60320987E-01; + COFD[11623] = 1.84538922E-02; + COFD[11624] = -2.23404253E+01; + COFD[11625] = 5.49239750E+00; + COFD[11626] = -4.60320987E-01; + COFD[11627] = 1.84538922E-02; + COFD[11628] = -2.20664417E+01; + COFD[11629] = 5.42445100E+00; + COFD[11630] = -4.47918761E-01; + COFD[11631] = 1.77729995E-02; + COFD[11632] = -2.07133037E+01; + COFD[11633] = 4.56211059E+00; + COFD[11634] = -3.06895158E-01; + COFD[11635] = 1.05100393E-02; + COFD[11636] = -2.07072091E+01; + COFD[11637] = 4.56211059E+00; + COFD[11638] = -3.06895158E-01; + COFD[11639] = 1.05100393E-02; + COFD[11640] = -2.20544895E+01; + COFD[11641] = 5.42445100E+00; + COFD[11642] = -4.47918761E-01; + COFD[11643] = 1.77729995E-02; + COFD[11644] = -2.07356051E+01; + COFD[11645] = 4.65728078E+00; + COFD[11646] = -3.22002062E-01; + COFD[11647] = 1.12723316E-02; + COFD[11648] = -2.04923649E+01; + COFD[11649] = 4.35883159E+00; + COFD[11650] = -2.75434484E-01; + COFD[11651] = 8.94819804E-03; + COFD[11652] = -2.04958248E+01; + COFD[11653] = 4.35883159E+00; + COFD[11654] = -2.75434484E-01; + COFD[11655] = 8.94819804E-03; + COFD[11656] = -2.04221528E+01; + COFD[11657] = 4.35883159E+00; + COFD[11658] = -2.75434484E-01; + COFD[11659] = 8.94819804E-03; + COFD[11660] = -2.07191894E+01; + COFD[11661] = 4.56211059E+00; + COFD[11662] = -3.06895158E-01; + COFD[11663] = 1.05100393E-02; + COFD[11664] = -2.16544310E+01; + COFD[11665] = 5.55511977E+00; + COFD[11666] = -4.87927156E-01; + COFD[11667] = 2.04245402E-02; + COFD[11668] = -2.22049955E+01; + COFD[11669] = 5.26251942E+00; + COFD[11670] = -4.19749995E-01; + COFD[11671] = 1.62674716E-02; + COFD[11672] = -2.21991186E+01; + COFD[11673] = 5.26251942E+00; + COFD[11674] = -4.19749995E-01; + COFD[11675] = 1.62674716E-02; + COFD[11676] = -1.89063997E+01; + COFD[11677] = 3.77520653E+00; + COFD[11678] = -1.86697708E-01; + COFD[11679] = 4.59896130E-03; + COFD[11680] = -2.24080951E+01; + COFD[11681] = 5.52133690E+00; + COFD[11682] = -4.66887398E-01; + COFD[11683] = 1.88502200E-02; + COFD[11684] = -2.05299315E+01; + COFD[11685] = 4.29315014E+00; + COFD[11686] = -2.65377485E-01; + COFD[11687] = 8.45274673E-03; + COFD[11688] = -2.21991186E+01; + COFD[11689] = 5.26251942E+00; + COFD[11690] = -4.19749995E-01; + COFD[11691] = 1.62674716E-02; + COFD[11692] = -2.20174582E+01; + COFD[11693] = 5.24609974E+00; + COFD[11694] = -4.16866354E-01; + COFD[11695] = 1.61128051E-02; + COFD[11696] = -2.10029134E+01; + COFD[11697] = 4.56636018E+00; + COFD[11698] = -3.07561072E-01; + COFD[11699] = 1.05433365E-02; + COFD[11700] = -2.10623430E+01; + COFD[11701] = 4.56636018E+00; + COFD[11702] = -3.07561072E-01; + COFD[11703] = 1.05433365E-02; + COFD[11704] = -2.07907008E+01; + COFD[11705] = 4.42456061E+00; + COFD[11706] = -2.85539178E-01; + COFD[11707] = 9.44771094E-03; + COFD[11708] = -2.07748367E+01; + COFD[11709] = 4.39718561E+00; + COFD[11710] = -2.81331762E-01; + COFD[11711] = 9.23963405E-03; + COFD[11712] = -1.26986661E+01; + COFD[11713] = 2.71772527E+00; + COFD[11714] = -1.42818124E-01; + COFD[11715] = 6.39275131E-03; + COFD[11716] = -2.03357817E+01; + COFD[11717] = 5.36074602E+00; + COFD[11718] = -4.36469992E-01; + COFD[11719] = 1.71503064E-02; + COFD[11720] = -1.76172796E+01; + COFD[11721] = 4.16119153E+00; + COFD[11722] = -2.45336420E-01; + COFD[11723] = 7.47037711E-03; + COFD[11724] = -2.15793312E+01; + COFD[11725] = 5.57018202E+00; + COFD[11726] = -4.76179447E-01; + COFD[11727] = 1.93711049E-02; + COFD[11728] = -1.94474754E+01; + COFD[11729] = 4.32146794E+00; + COFD[11730] = -2.69707279E-01; + COFD[11731] = 8.66577388E-03; + COFD[11732] = -1.82349332E+01; + COFD[11733] = 3.66839604E+00; + COFD[11734] = -1.70442317E-01; + COFD[11735] = 3.80325920E-03; + COFD[11736] = -1.79848500E+01; + COFD[11737] = 3.44455350E+00; + COFD[11738] = -1.37007039E-01; + COFD[11739] = 2.18576566E-03; + COFD[11740] = -2.02820088E+01; + COFD[11741] = 5.10801853E+00; + COFD[11742] = -4.41694672E-01; + COFD[11743] = 1.88907466E-02; + COFD[11744] = -2.11646013E+01; + COFD[11745] = 5.37255691E+00; + COFD[11746] = -4.70435632E-01; + COFD[11747] = 1.99127979E-02; + COFD[11748] = -1.12932507E+01; + COFD[11749] = 3.75431040E-01; + COFD[11750] = 3.08196591E-01; + COFD[11751] = -1.88219936E-02; + COFD[11752] = -1.49173120E+01; + COFD[11753] = 2.01086519E+00; + COFD[11754] = 7.38160986E-02; + COFD[11755] = -7.87997920E-03; + COFD[11756] = -1.99207089E+01; + COFD[11757] = 4.50672715E+00; + COFD[11758] = -2.98278922E-01; + COFD[11759] = 1.00808824E-02; + COFD[11760] = -1.90652291E+01; + COFD[11761] = 4.84384483E+00; + COFD[11762] = -4.10265575E-01; + COFD[11763] = 1.76414287E-02; + COFD[11764] = -2.18493467E+01; + COFD[11765] = 5.24170198E+00; + COFD[11766] = -4.16087235E-01; + COFD[11767] = 1.60708532E-02; + COFD[11768] = -2.17710051E+01; + COFD[11769] = 5.17558178E+00; + COFD[11770] = -4.04874447E-01; + COFD[11771] = 1.54808742E-02; + COFD[11772] = -1.90412019E+01; + COFD[11773] = 4.84384483E+00; + COFD[11774] = -4.10265575E-01; + COFD[11775] = 1.76414287E-02; + COFD[11776] = -1.88338427E+01; + COFD[11777] = 4.71729964E+00; + COFD[11778] = -3.95432573E-01; + COFD[11779] = 1.70623691E-02; + COFD[11780] = -2.18245385E+01; + COFD[11781] = 5.58698512E+00; + COFD[11782] = -4.90694079E-01; + COFD[11783] = 2.04908488E-02; + COFD[11784] = -2.12163508E+01; + COFD[11785] = 5.41356423E+00; + COFD[11786] = -4.73319558E-01; + COFD[11787] = 1.99397365E-02; + COFD[11788] = -2.08667107E+01; + COFD[11789] = 5.29805436E+00; + COFD[11790] = -4.62913371E-01; + COFD[11791] = 1.96725621E-02; + COFD[11792] = -1.92161142E+01; + COFD[11793] = 4.71729964E+00; + COFD[11794] = -3.95432573E-01; + COFD[11795] = 1.70623691E-02; + COFD[11796] = -2.22827355E+01; + COFD[11797] = 5.57944619E+00; + COFD[11798] = -4.78032626E-01; + COFD[11799] = 1.94775370E-02; + COFD[11800] = -1.92263357E+01; + COFD[11801] = 4.71729964E+00; + COFD[11802] = -3.95432573E-01; + COFD[11803] = 1.70623691E-02; + COFD[11804] = -2.20953550E+01; + COFD[11805] = 5.59135292E+00; + COFD[11806] = -4.85565630E-01; + COFD[11807] = 2.00429035E-02; + COFD[11808] = -2.21921928E+01; + COFD[11809] = 5.58380166E+00; + COFD[11810] = -4.83511478E-01; + COFD[11811] = 1.99104763E-02; + COFD[11812] = -2.22227289E+01; + COFD[11813] = 5.54251230E+00; + COFD[11814] = -4.70946314E-01; + COFD[11815] = 1.90785869E-02; + COFD[11816] = -2.03014971E+01; + COFD[11817] = 5.11106992E+00; + COFD[11818] = -4.42047129E-01; + COFD[11819] = 1.89042990E-02; + COFD[11820] = -2.11383166E+01; + COFD[11821] = 5.41773516E+00; + COFD[11822] = -4.73414338E-01; + COFD[11823] = 1.99258685E-02; + COFD[11824] = -2.11667588E+01; + COFD[11825] = 5.42846112E+00; + COFD[11826] = -4.74321870E-01; + COFD[11827] = 1.99459749E-02; + COFD[11828] = -2.04166740E+01; + COFD[11829] = 4.50250781E+00; + COFD[11830] = -2.97622106E-01; + COFD[11831] = 1.00481473E-02; + COFD[11832] = -2.04217738E+01; + COFD[11833] = 4.50250781E+00; + COFD[11834] = -2.97622106E-01; + COFD[11835] = 1.00481473E-02; + COFD[11836] = -2.11406636E+01; + COFD[11837] = 5.42846112E+00; + COFD[11838] = -4.74321870E-01; + COFD[11839] = 1.99459749E-02; + COFD[11840] = -2.01009300E+01; + COFD[11841] = 4.41511629E+00; + COFD[11842] = -2.84086963E-01; + COFD[11843] = 9.37586971E-03; + COFD[11844] = -2.01111534E+01; + COFD[11845] = 4.41511629E+00; + COFD[11846] = -2.84086963E-01; + COFD[11847] = 9.37586971E-03; + COFD[11848] = -2.20501438E+01; + COFD[11849] = 5.56049839E+00; + COFD[11850] = -4.74367872E-01; + COFD[11851] = 1.92702787E-02; + COFD[11852] = -2.09320530E+01; + COFD[11853] = 4.82184721E+00; + COFD[11854] = -3.48128875E-01; + COFD[11855] = 1.25918978E-02; + COFD[11856] = -2.21916764E+01; + COFD[11857] = 5.56049839E+00; + COFD[11858] = -4.74367872E-01; + COFD[11859] = 1.92702787E-02; + COFD[11860] = -2.03146838E+01; + COFD[11861] = 4.50250781E+00; + COFD[11862] = -2.97622106E-01; + COFD[11863] = 1.00481473E-02; + COFD[11864] = -2.22424107E+01; + COFD[11865] = 5.53139819E+00; + COFD[11866] = -4.68828555E-01; + COFD[11867] = 1.89597887E-02; + COFD[11868] = -2.22526128E+01; + COFD[11869] = 5.53139819E+00; + COFD[11870] = -4.68828555E-01; + COFD[11871] = 1.89597887E-02; + COFD[11872] = -2.20466960E+01; + COFD[11873] = 5.49663315E+00; + COFD[11874] = -4.61182837E-01; + COFD[11875] = 1.85035558E-02; + COFD[11876] = -2.09178693E+01; + COFD[11877] = 4.72895031E+00; + COFD[11878] = -3.33332771E-01; + COFD[11879] = 1.18431478E-02; + COFD[11880] = -2.09118417E+01; + COFD[11881] = 4.72895031E+00; + COFD[11882] = -3.33332771E-01; + COFD[11883] = 1.18431478E-02; + COFD[11884] = -2.20348444E+01; + COFD[11885] = 5.49663315E+00; + COFD[11886] = -4.61182837E-01; + COFD[11887] = 1.85035558E-02; + COFD[11888] = -2.09320530E+01; + COFD[11889] = 4.82184721E+00; + COFD[11890] = -3.48128875E-01; + COFD[11891] = 1.25918978E-02; + COFD[11892] = -2.07885496E+01; + COFD[11893] = 4.56211059E+00; + COFD[11894] = -3.06895158E-01; + COFD[11895] = 1.05100393E-02; + COFD[11896] = -2.07919644E+01; + COFD[11897] = 4.56211059E+00; + COFD[11898] = -3.06895158E-01; + COFD[11899] = 1.05100393E-02; + COFD[11900] = -2.07191894E+01; + COFD[11901] = 4.56211059E+00; + COFD[11902] = -3.06895158E-01; + COFD[11903] = 1.05100393E-02; + COFD[11904] = -2.09236897E+01; + COFD[11905] = 4.72895031E+00; + COFD[11906] = -3.33332771E-01; + COFD[11907] = 1.18431478E-02; + COFD[11908] = -2.12736166E+01; + COFD[11909] = 5.47935225E+00; + COFD[11910] = -4.80056796E-01; + COFD[11911] = 2.01607180E-02; + COFD[11912] = -2.22720618E+01; + COFD[11913] = 5.36643605E+00; + COFD[11914] = -4.37440735E-01; + COFD[11915] = 1.72016388E-02; + COFD[11916] = -2.22662502E+01; + COFD[11917] = 5.36643605E+00; + COFD[11918] = -4.37440735E-01; + COFD[11919] = 1.72016388E-02; + COFD[11920] = -1.92271580E+01; + COFD[11921] = 3.99103591E+00; + COFD[11922] = -2.19677673E-01; + COFD[11923] = 6.21875426E-03; + COFD[11924] = -2.23578781E+01; + COFD[11925] = 5.57944619E+00; + COFD[11926] = -4.78032626E-01; + COFD[11927] = 1.94775370E-02; + COFD[11928] = -2.08509210E+01; + COFD[11929] = 4.50409026E+00; + COFD[11930] = -2.97868419E-01; + COFD[11931] = 1.00604224E-02; + COFD[11932] = -2.22662502E+01; + COFD[11933] = 5.36643605E+00; + COFD[11934] = -4.37440735E-01; + COFD[11935] = 1.72016388E-02; + COFD[11936] = -2.20713063E+01; + COFD[11937] = 5.34774760E+00; + COFD[11938] = -4.34239753E-01; + COFD[11939] = 1.70320676E-02; + COFD[11940] = -2.12137220E+01; + COFD[11941] = 4.73295595E+00; + COFD[11942] = -3.33968375E-01; + COFD[11943] = 1.18752387E-02; + COFD[11944] = -2.12722628E+01; + COFD[11945] = 4.73295595E+00; + COFD[11946] = -3.33968375E-01; + COFD[11947] = 1.18752387E-02; + COFD[11948] = -2.10526409E+01; + COFD[11949] = 4.61069484E+00; + COFD[11950] = -3.14591604E-01; + COFD[11951] = 1.08975606E-02; + COFD[11952] = -2.10581266E+01; + COFD[11953] = 4.59262341E+00; + COFD[11954] = -3.11696702E-01; + COFD[11955] = 1.07507612E-02; + COFD[11956] = -1.02380395E+01; + COFD[11957] = 1.95365700E+00; + COFD[11958] = -3.89575844E-02; + COFD[11959] = 1.67619173E-03; + COFD[11960] = -1.83987753E+01; + COFD[11961] = 5.15927265E+00; + COFD[11962] = -4.46766384E-01; + COFD[11963] = 1.90461645E-02; + COFD[11964] = -1.94338072E+01; + COFD[11965] = 5.61224514E+00; + COFD[11966] = -4.91085188E-01; + COFD[11967] = 2.03945166E-02; + COFD[11968] = -1.85311231E+01; + COFD[11969] = 4.85933597E+00; + COFD[11970] = -4.12058942E-01; + COFD[11971] = 1.77103066E-02; + COFD[11972] = -2.09343385E+01; + COFD[11973] = 5.60219338E+00; + COFD[11974] = -4.91427537E-01; + COFD[11975] = 2.04739682E-02; + COFD[11976] = -2.12402451E+01; + COFD[11977] = 5.58521663E+00; + COFD[11978] = -4.81072871E-01; + COFD[11979] = 1.97001216E-02; + COFD[11980] = -2.15074629E+01; + COFD[11981] = 5.57871483E+00; + COFD[11982] = -4.77877494E-01; + COFD[11983] = 1.94684045E-02; + COFD[11984] = -1.60002696E+01; + COFD[11985] = 3.72815401E+00; + COFD[11986] = -2.71929575E-01; + COFD[11987] = 1.19005926E-02; + COFD[11988] = -1.70959364E+01; + COFD[11989] = 4.12382515E+00; + COFD[11990] = -3.22989020E-01; + COFD[11991] = 1.41069871E-02; + COFD[11992] = -1.98732361E+01; + COFD[11993] = 4.57349306E+00; + COFD[11994] = -3.08679248E-01; + COFD[11995] = 1.05992612E-02; + COFD[11996] = -2.10993077E+01; + COFD[11997] = 5.24906115E+00; + COFD[11998] = -4.17391469E-01; + COFD[11999] = 1.61410906E-02; + COFD[12000] = -2.09300754E+01; + COFD[12001] = 5.56884637E+00; + COFD[12002] = -4.89068748E-01; + COFD[12003] = 2.04486922E-02; + COFD[12004] = -1.49121022E+01; + COFD[12005] = 3.52327209E+00; + COFD[12006] = -2.46286208E-01; + COFD[12007] = 1.08285963E-02; + COFD[12008] = -2.05488645E+01; + COFD[12009] = 5.27188931E+00; + COFD[12010] = -4.59754253E-01; + COFD[12011] = 1.95446663E-02; + COFD[12012] = -2.07781099E+01; + COFD[12013] = 5.33872941E+00; + COFD[12014] = -4.67660922E-01; + COFD[12015] = 1.98578744E-02; + COFD[12016] = -1.48885275E+01; + COFD[12017] = 3.52327209E+00; + COFD[12018] = -2.46286208E-01; + COFD[12019] = 1.08285963E-02; + COFD[12020] = -1.47497839E+01; + COFD[12021] = 3.39229020E+00; + COFD[12022] = -2.29520232E-01; + COFD[12023] = 1.01114311E-02; + COFD[12024] = -1.79666366E+01; + COFD[12025] = 4.46405820E+00; + COFD[12026] = -3.64745144E-01; + COFD[12027] = 1.58200787E-02; + COFD[12028] = -1.72535993E+01; + COFD[12029] = 4.22325484E+00; + COFD[12030] = -3.35279630E-01; + COFD[12031] = 1.46155363E-02; + COFD[12032] = -1.67503480E+01; + COFD[12033] = 4.01496916E+00; + COFD[12034] = -3.09274229E-01; + COFD[12035] = 1.35278248E-02; + COFD[12036] = -1.51587978E+01; + COFD[12037] = 3.39229020E+00; + COFD[12038] = -2.29520232E-01; + COFD[12039] = 1.01114311E-02; + COFD[12040] = -1.92700075E+01; + COFD[12041] = 4.84335373E+00; + COFD[12042] = -4.10212751E-01; + COFD[12043] = 1.76395874E-02; + COFD[12044] = -1.51687256E+01; + COFD[12045] = 3.39229020E+00; + COFD[12046] = -2.29520232E-01; + COFD[12047] = 1.01114311E-02; + COFD[12048] = -1.87227616E+01; + COFD[12049] = 4.67999453E+00; + COFD[12050] = -3.91135253E-01; + COFD[12051] = 1.68982388E-02; + COFD[12052] = -1.89059659E+01; + COFD[12053] = 4.70485825E+00; + COFD[12054] = -3.93996696E-01; + COFD[12055] = 1.70073842E-02; + COFD[12056] = -1.94476319E+01; + COFD[12057] = 4.91446566E+00; + COFD[12058] = -4.18837152E-01; + COFD[12059] = 1.79893537E-02; + COFD[12060] = -1.60261598E+01; + COFD[12061] = 3.73312045E+00; + COFD[12062] = -2.72579779E-01; + COFD[12063] = 1.19290272E-02; + COFD[12064] = -1.72328937E+01; + COFD[12065] = 4.24011069E+00; + COFD[12066] = -3.37339810E-01; + COFD[12067] = 1.46996679E-02; + COFD[12068] = -1.72828280E+01; + COFD[12069] = 4.26063341E+00; + COFD[12070] = -3.39848064E-01; + COFD[12071] = 1.48021313E-02; + COFD[12072] = -2.14795260E+01; + COFD[12073] = 5.56978987E+00; + COFD[12074] = -4.89141980E-01; + COFD[12075] = 2.04499210E-02; + COFD[12076] = -2.14844379E+01; + COFD[12077] = 5.56978987E+00; + COFD[12078] = -4.89141980E-01; + COFD[12079] = 2.04499210E-02; + COFD[12080] = -1.72572011E+01; + COFD[12081] = 4.26063341E+00; + COFD[12082] = -3.39848064E-01; + COFD[12083] = 1.48021313E-02; + COFD[12084] = -2.14204113E+01; + COFD[12085] = 5.59268435E+00; + COFD[12086] = -4.91232974E-01; + COFD[12087] = 2.05064746E-02; + COFD[12088] = -2.14303411E+01; + COFD[12089] = 5.59268435E+00; + COFD[12090] = -4.91232974E-01; + COFD[12091] = 2.05064746E-02; + COFD[12092] = -1.91380322E+01; + COFD[12093] = 4.87703209E+00; + COFD[12094] = -4.14222202E-01; + COFD[12095] = 1.77987878E-02; + COFD[12096] = -2.09241584E+01; + COFD[12097] = 5.42316225E+00; + COFD[12098] = -4.73702801E-01; + COFD[12099] = 1.99217718E-02; + COFD[12100] = -1.92750251E+01; + COFD[12101] = 4.87703209E+00; + COFD[12102] = -4.14222202E-01; + COFD[12103] = 1.77987878E-02; + COFD[12104] = -2.13809298E+01; + COFD[12105] = 5.56978987E+00; + COFD[12106] = -4.89141980E-01; + COFD[12107] = 2.04499210E-02; + COFD[12108] = -1.95737273E+01; + COFD[12109] = 4.93449043E+00; + COFD[12110] = -4.21243802E-01; + COFD[12111] = 1.80859966E-02; + COFD[12112] = -1.95836362E+01; + COFD[12113] = 4.93449043E+00; + COFD[12114] = -4.21243802E-01; + COFD[12115] = 1.80859966E-02; + COFD[12116] = -1.96180646E+01; + COFD[12117] = 5.02434088E+00; + COFD[12118] = -4.31889635E-01; + COFD[12119] = 1.85072024E-02; + COFD[12120] = -2.12680019E+01; + COFD[12121] = 5.47935225E+00; + COFD[12122] = -4.80056796E-01; + COFD[12123] = 2.01607180E-02; + COFD[12124] = -2.12621849E+01; + COFD[12125] = 5.47935225E+00; + COFD[12126] = -4.80056796E-01; + COFD[12127] = 2.01607180E-02; + COFD[12128] = -1.96065325E+01; + COFD[12129] = 5.02434088E+00; + COFD[12130] = -4.31889635E-01; + COFD[12131] = 1.85072024E-02; + COFD[12132] = -2.09241584E+01; + COFD[12133] = 5.42316225E+00; + COFD[12134] = -4.73702801E-01; + COFD[12135] = 1.99217718E-02; + COFD[12136] = -2.17211251E+01; + COFD[12137] = 5.55511977E+00; + COFD[12138] = -4.87927156E-01; + COFD[12139] = 2.04245402E-02; + COFD[12140] = -2.17243992E+01; + COFD[12141] = 5.55511977E+00; + COFD[12142] = -4.87927156E-01; + COFD[12143] = 2.04245402E-02; + COFD[12144] = -2.16544310E+01; + COFD[12145] = 5.55511977E+00; + COFD[12146] = -4.87927156E-01; + COFD[12147] = 2.04245402E-02; + COFD[12148] = -2.12736166E+01; + COFD[12149] = 5.47935225E+00; + COFD[12150] = -4.80056796E-01; + COFD[12151] = 2.01607180E-02; + COFD[12152] = -1.72414795E+01; + COFD[12153] = 4.29808578E+00; + COFD[12154] = -3.44235570E-01; + COFD[12155] = 1.49727727E-02; + COFD[12156] = -2.04806356E+01; + COFD[12157] = 5.15745622E+00; + COFD[12158] = -4.46648283E-01; + COFD[12159] = 1.90458987E-02; + COFD[12160] = -2.04750296E+01; + COFD[12161] = 5.15745622E+00; + COFD[12162] = -4.46648283E-01; + COFD[12163] = 1.90458987E-02; + COFD[12164] = -2.15533325E+01; + COFD[12165] = 5.60052862E+00; + COFD[12166] = -4.87676563E-01; + COFD[12167] = 2.01715067E-02; + COFD[12168] = -1.93422778E+01; + COFD[12169] = 4.84335373E+00; + COFD[12170] = -4.10212751E-01; + COFD[12171] = 1.76395874E-02; + COFD[12172] = -2.19772097E+01; + COFD[12173] = 5.56943713E+00; + COFD[12174] = -4.89114655E-01; + COFD[12175] = 2.04494661E-02; + COFD[12176] = -2.04750296E+01; + COFD[12177] = 5.15745622E+00; + COFD[12178] = -4.46648283E-01; + COFD[12179] = 1.90458987E-02; + COFD[12180] = -2.03116223E+01; + COFD[12181] = 5.16758304E+00; + COFD[12182] = -4.47606321E-01; + COFD[12183] = 1.90728318E-02; + COFD[12184] = -2.15804738E+01; + COFD[12185] = 5.47705133E+00; + COFD[12186] = -4.79798142E-01; + COFD[12187] = 2.01510569E-02; + COFD[12188] = -2.16362653E+01; + COFD[12189] = 5.47705133E+00; + COFD[12190] = -4.79798142E-01; + COFD[12191] = 2.01510569E-02; + COFD[12192] = -2.18525332E+01; + COFD[12193] = 5.53513646E+00; + COFD[12194] = -4.85947489E-01; + COFD[12195] = 2.03628860E-02; + COFD[12196] = -2.19177163E+01; + COFD[12197] = 5.54338024E+00; + COFD[12198] = -4.86768787E-01; + COFD[12199] = 2.03886883E-02; + COFD[12200] = -1.21563432E+01; + COFD[12201] = 2.41726576E+00; + COFD[12202] = -1.02707469E-01; + COFD[12203] = 4.60576434E-03; + COFD[12204] = -2.07768871E+01; + COFD[12205] = 5.58446558E+00; + COFD[12206] = -4.82254320E-01; + COFD[12207] = 1.98021549E-02; + COFD[12208] = -1.96236745E+01; + COFD[12209] = 5.04745973E+00; + COFD[12210] = -3.83850006E-01; + COFD[12211] = 1.43953623E-02; + COFD[12212] = -2.14904176E+01; + COFD[12213] = 5.56355651E+00; + COFD[12214] = -4.88646198E-01; + COFD[12215] = 2.04408270E-02; + COFD[12216] = -2.12646074E+01; + COFD[12217] = 5.14078182E+00; + COFD[12218] = -3.99059144E-01; + COFD[12219] = 1.51774418E-02; + COFD[12220] = -2.05328388E+01; + COFD[12221] = 4.69199755E+00; + COFD[12222] = -3.27480766E-01; + COFD[12223] = 1.15480199E-02; + COFD[12224] = -2.05034734E+01; + COFD[12225] = 4.56161113E+00; + COFD[12226] = -3.06816904E-01; + COFD[12227] = 1.05061269E-02; + COFD[12228] = -1.92192618E+01; + COFD[12229] = 4.66708646E+00; + COFD[12230] = -3.89579214E-01; + COFD[12231] = 1.68355219E-02; + COFD[12232] = -2.02133454E+01; + COFD[12233] = 4.98950180E+00; + COFD[12234] = -4.27754546E-01; + COFD[12235] = 1.83431909E-02; + COFD[12236] = -1.53215212E+01; + COFD[12237] = 2.08343888E+00; + COFD[12238] = 6.32826334E-02; + COFD[12239] = -7.38274154E-03; + COFD[12240] = -1.83062632E+01; + COFD[12241] = 3.47833871E+00; + COFD[12242] = -1.42030027E-01; + COFD[12243] = 2.42753989E-03; + COFD[12244] = -2.15177811E+01; + COFD[12245] = 5.23785870E+00; + COFD[12246] = -4.15413219E-01; + COFD[12247] = 1.60347277E-02; + COFD[12248] = -1.80494930E+01; + COFD[12249] = 4.40247898E+00; + COFD[12250] = -3.57238362E-01; + COFD[12251] = 1.55145651E-02; + COFD[12252] = -2.25029142E+01; + COFD[12253] = 5.57980019E+00; + COFD[12254] = -4.78126195E-01; + COFD[12255] = 1.94834902E-02; + COFD[12256] = -2.24911616E+01; + COFD[12257] = 5.54397428E+00; + COFD[12258] = -4.71222346E-01; + COFD[12259] = 1.90939922E-02; + COFD[12260] = -1.80254595E+01; + COFD[12261] = 4.40247898E+00; + COFD[12262] = -3.57238362E-01; + COFD[12263] = 1.55145651E-02; + COFD[12264] = -1.77797804E+01; + COFD[12265] = 4.26386503E+00; + COFD[12266] = -3.40241989E-01; + COFD[12267] = 1.48181739E-02; + COFD[12268] = -2.11137899E+01; + COFD[12269] = 5.31818151E+00; + COFD[12270] = -4.65330172E-01; + COFD[12271] = 1.97699771E-02; + COFD[12272] = -2.04163536E+01; + COFD[12273] = 5.09726680E+00; + COFD[12274] = -4.40446041E-01; + COFD[12275] = 1.88424100E-02; + COFD[12276] = -1.97978961E+01; + COFD[12277] = 4.86166514E+00; + COFD[12278] = -4.12343569E-01; + COFD[12279] = 1.77219429E-02; + COFD[12280] = -1.81487549E+01; + COFD[12281] = 4.26386503E+00; + COFD[12282] = -3.40241989E-01; + COFD[12283] = 1.48181739E-02; + COFD[12284] = -2.21112333E+01; + COFD[12285] = 5.55435826E+00; + COFD[12286] = -4.87860946E-01; + COFD[12287] = 2.04229594E-02; + COFD[12288] = -1.81589805E+01; + COFD[12289] = 4.26386503E+00; + COFD[12290] = -3.40241989E-01; + COFD[12291] = 1.48181739E-02; + COFD[12292] = -2.15751878E+01; + COFD[12293] = 5.41314253E+00; + COFD[12294] = -4.73295218E-01; + COFD[12295] = 1.99399084E-02; + COFD[12296] = -2.16953931E+01; + COFD[12297] = 5.42046275E+00; + COFD[12298] = -4.73509484E-01; + COFD[12299] = 1.99196453E-02; + COFD[12300] = -2.22103038E+01; + COFD[12301] = 5.58604166E+00; + COFD[12302] = -4.90602184E-01; + COFD[12303] = 2.04880352E-02; + COFD[12304] = -1.92379203E+01; + COFD[12305] = 4.67033934E+00; + COFD[12306] = -3.89971551E-01; + COFD[12307] = 1.68513441E-02; + COFD[12308] = -2.03566557E+01; + COFD[12309] = 5.11453301E+00; + COFD[12310] = -4.42447016E-01; + COFD[12311] = 1.89196698E-02; + COFD[12312] = -2.04000934E+01; + COFD[12313] = 5.13279789E+00; + COFD[12314] = -4.44474174E-01; + COFD[12315] = 1.89937678E-02; + COFD[12316] = -2.19988907E+01; + COFD[12317] = 5.23595129E+00; + COFD[12318] = -4.15079064E-01; + COFD[12319] = 1.60168286E-02; + COFD[12320] = -2.20039932E+01; + COFD[12321] = 5.23595129E+00; + COFD[12322] = -4.15079064E-01; + COFD[12323] = 1.60168286E-02; + COFD[12324] = -2.03739918E+01; + COFD[12325] = 5.13279789E+00; + COFD[12326] = -4.44474174E-01; + COFD[12327] = 1.89937678E-02; + COFD[12328] = -2.17871702E+01; + COFD[12329] = 5.19232842E+00; + COFD[12330] = -4.07643284E-01; + COFD[12331] = 1.56246434E-02; + COFD[12332] = -2.17973977E+01; + COFD[12333] = 5.19232842E+00; + COFD[12334] = -4.07643284E-01; + COFD[12335] = 1.56246434E-02; + COFD[12336] = -2.19672145E+01; + COFD[12337] = 5.57026255E+00; + COFD[12338] = -4.89178491E-01; + COFD[12339] = 2.04505218E-02; + COFD[12340] = -2.21761978E+01; + COFD[12341] = 5.41196486E+00; + COFD[12342] = -4.45632422E-01; + COFD[12343] = 1.76474237E-02; + COFD[12344] = -2.21088107E+01; + COFD[12345] = 5.57026255E+00; + COFD[12346] = -4.89178491E-01; + COFD[12347] = 2.04505218E-02; + COFD[12348] = -2.18968530E+01; + COFD[12349] = 5.23595129E+00; + COFD[12350] = -4.15079064E-01; + COFD[12351] = 1.60168286E-02; + COFD[12352] = -2.22647082E+01; + COFD[12353] = 5.59632316E+00; + COFD[12354] = -4.91568011E-01; + COFD[12355] = 2.05156966E-02; + COFD[12356] = -2.22749144E+01; + COFD[12357] = 5.59632316E+00; + COFD[12358] = -4.91568011E-01; + COFD[12359] = 2.05156966E-02; + COFD[12360] = -2.21954791E+01; + COFD[12361] = 5.61233637E+00; + COFD[12362] = -4.91419253E-01; + COFD[12363] = 2.04216738E-02; + COFD[12364] = -2.22662385E+01; + COFD[12365] = 5.36643605E+00; + COFD[12366] = -4.37440735E-01; + COFD[12367] = 1.72016388E-02; + COFD[12368] = -2.22602080E+01; + COFD[12369] = 5.36643605E+00; + COFD[12370] = -4.37440735E-01; + COFD[12371] = 1.72016388E-02; + COFD[12372] = -2.21836230E+01; + COFD[12373] = 5.61233637E+00; + COFD[12374] = -4.91419253E-01; + COFD[12375] = 2.04216738E-02; + COFD[12376] = -2.21761978E+01; + COFD[12377] = 5.41196486E+00; + COFD[12378] = -4.45632422E-01; + COFD[12379] = 1.76474237E-02; + COFD[12380] = -2.22743933E+01; + COFD[12381] = 5.26251942E+00; + COFD[12382] = -4.19749995E-01; + COFD[12383] = 1.62674716E-02; + COFD[12384] = -2.22778100E+01; + COFD[12385] = 5.26251942E+00; + COFD[12386] = -4.19749995E-01; + COFD[12387] = 1.62674716E-02; + COFD[12388] = -2.22049955E+01; + COFD[12389] = 5.26251942E+00; + COFD[12390] = -4.19749995E-01; + COFD[12391] = 1.62674716E-02; + COFD[12392] = -2.22720618E+01; + COFD[12393] = 5.36643605E+00; + COFD[12394] = -4.37440735E-01; + COFD[12395] = 1.72016388E-02; + COFD[12396] = -2.04806356E+01; + COFD[12397] = 5.15745622E+00; + COFD[12398] = -4.46648283E-01; + COFD[12399] = 1.90458987E-02; + COFD[12400] = -2.26264951E+01; + COFD[12401] = 5.58414475E+00; + COFD[12402] = -4.82375215E-01; + COFD[12403] = 1.98138565E-02; + COFD[12404] = -2.26206807E+01; + COFD[12405] = 5.58414475E+00; + COFD[12406] = -4.82375215E-01; + COFD[12407] = 1.98138565E-02; + COFD[12408] = -2.13237591E+01; + COFD[12409] = 4.94005227E+00; + COFD[12410] = -3.66783500E-01; + COFD[12411] = 1.35316546E-02; + COFD[12412] = -2.21864164E+01; + COFD[12413] = 5.55435826E+00; + COFD[12414] = -4.87860946E-01; + COFD[12415] = 2.04229594E-02; + COFD[12416] = -2.24005222E+01; + COFD[12417] = 5.23666690E+00; + COFD[12418] = -4.15204403E-01; + COFD[12419] = 1.60235416E-02; + COFD[12420] = -2.26206807E+01; + COFD[12421] = 5.58414475E+00; + COFD[12422] = -4.82375215E-01; + COFD[12423] = 1.98138565E-02; + COFD[12424] = -2.24854147E+01; + COFD[12425] = 5.58492389E+00; + COFD[12426] = -4.81921515E-01; + COFD[12427] = 1.97721229E-02; + COFD[12428] = -2.25432933E+01; + COFD[12429] = 5.36894095E+00; + COFD[12430] = -4.37867275E-01; + COFD[12431] = 1.72241757E-02; + COFD[12432] = -2.26018731E+01; + COFD[12433] = 5.36894095E+00; + COFD[12434] = -4.37867275E-01; + COFD[12435] = 1.72241757E-02; + COFD[12436] = -2.24851039E+01; + COFD[12437] = 5.29384719E+00; + COFD[12438] = -4.25106216E-01; + COFD[12439] = 1.65511098E-02; + COFD[12440] = -2.24985121E+01; + COFD[12441] = 5.27910031E+00; + COFD[12442] = -4.22646180E-01; + COFD[12443] = 1.64225872E-02; + COFD[12444] = -1.21553708E+01; + COFD[12445] = 2.41726576E+00; + COFD[12446] = -1.02707469E-01; + COFD[12447] = 4.60576434E-03; + COFD[12448] = -2.07763760E+01; + COFD[12449] = 5.58446558E+00; + COFD[12450] = -4.82254320E-01; + COFD[12451] = 1.98021549E-02; + COFD[12452] = -1.96234132E+01; + COFD[12453] = 5.04745973E+00; + COFD[12454] = -3.83850006E-01; + COFD[12455] = 1.43953623E-02; + COFD[12456] = -2.14873133E+01; + COFD[12457] = 5.56355651E+00; + COFD[12458] = -4.88646198E-01; + COFD[12459] = 2.04408270E-02; + COFD[12460] = -2.12613624E+01; + COFD[12461] = 5.14078182E+00; + COFD[12462] = -3.99059144E-01; + COFD[12463] = 1.51774418E-02; + COFD[12464] = -2.05294577E+01; + COFD[12465] = 4.69199755E+00; + COFD[12466] = -3.27480766E-01; + COFD[12467] = 1.15480199E-02; + COFD[12468] = -2.04985790E+01; + COFD[12469] = 4.56161113E+00; + COFD[12470] = -3.06816904E-01; + COFD[12471] = 1.05061269E-02; + COFD[12472] = -1.92147384E+01; + COFD[12473] = 4.66708646E+00; + COFD[12474] = -3.89579214E-01; + COFD[12475] = 1.68355219E-02; + COFD[12476] = -2.02078163E+01; + COFD[12477] = 4.98950180E+00; + COFD[12478] = -4.27754546E-01; + COFD[12479] = 1.83431909E-02; + COFD[12480] = -1.53164536E+01; + COFD[12481] = 2.08343888E+00; + COFD[12482] = 6.32826334E-02; + COFD[12483] = -7.38274154E-03; + COFD[12484] = -1.83012811E+01; + COFD[12485] = 3.47833871E+00; + COFD[12486] = -1.42030027E-01; + COFD[12487] = 2.42753989E-03; + COFD[12488] = -2.15145328E+01; + COFD[12489] = 5.23785870E+00; + COFD[12490] = -4.15413219E-01; + COFD[12491] = 1.60347277E-02; + COFD[12492] = -1.80463853E+01; + COFD[12493] = 4.40247898E+00; + COFD[12494] = -3.57238362E-01; + COFD[12495] = 1.55145651E-02; + COFD[12496] = -2.24969774E+01; + COFD[12497] = 5.57980019E+00; + COFD[12498] = -4.78126195E-01; + COFD[12499] = 1.94834902E-02; + COFD[12500] = -2.24851622E+01; + COFD[12501] = 5.54397428E+00; + COFD[12502] = -4.71222346E-01; + COFD[12503] = 1.90939922E-02; + COFD[12504] = -1.80224973E+01; + COFD[12505] = 4.40247898E+00; + COFD[12506] = -3.57238362E-01; + COFD[12507] = 1.55145651E-02; + COFD[12508] = -1.77769686E+01; + COFD[12509] = 4.26386503E+00; + COFD[12510] = -3.40241989E-01; + COFD[12511] = 1.48181739E-02; + COFD[12512] = -2.11089834E+01; + COFD[12513] = 5.31818151E+00; + COFD[12514] = -4.65330172E-01; + COFD[12515] = 1.97699771E-02; + COFD[12516] = -2.04116396E+01; + COFD[12517] = 5.09726680E+00; + COFD[12518] = -4.40446041E-01; + COFD[12519] = 1.88424100E-02; + COFD[12520] = -1.97929995E+01; + COFD[12521] = 4.86166514E+00; + COFD[12522] = -4.12343569E-01; + COFD[12523] = 1.77219429E-02; + COFD[12524] = -1.81441337E+01; + COFD[12525] = 4.26386503E+00; + COFD[12526] = -3.40241989E-01; + COFD[12527] = 1.48181739E-02; + COFD[12528] = -2.21054244E+01; + COFD[12529] = 5.55435826E+00; + COFD[12530] = -4.87860946E-01; + COFD[12531] = 2.04229594E-02; + COFD[12532] = -1.81542642E+01; + COFD[12533] = 4.26386503E+00; + COFD[12534] = -3.40241989E-01; + COFD[12535] = 1.48181739E-02; + COFD[12536] = -2.15703792E+01; + COFD[12537] = 5.41314253E+00; + COFD[12538] = -4.73295218E-01; + COFD[12539] = 1.99399084E-02; + COFD[12540] = -2.16904944E+01; + COFD[12541] = 5.42046275E+00; + COFD[12542] = -4.73509484E-01; + COFD[12543] = 1.99196453E-02; + COFD[12544] = -2.22044951E+01; + COFD[12545] = 5.58604166E+00; + COFD[12546] = -4.90602184E-01; + COFD[12547] = 2.04880352E-02; + COFD[12548] = -1.92333972E+01; + COFD[12549] = 4.67033934E+00; + COFD[12550] = -3.89971551E-01; + COFD[12551] = 1.68513441E-02; + COFD[12552] = -2.03535452E+01; + COFD[12553] = 5.11453301E+00; + COFD[12554] = -4.42447016E-01; + COFD[12555] = 1.89196698E-02; + COFD[12556] = -2.03971282E+01; + COFD[12557] = 5.13279789E+00; + COFD[12558] = -4.44474174E-01; + COFD[12559] = 1.89937678E-02; + COFD[12560] = -2.19928901E+01; + COFD[12561] = 5.23595129E+00; + COFD[12562] = -4.15079064E-01; + COFD[12563] = 1.60168286E-02; + COFD[12564] = -2.19979314E+01; + COFD[12565] = 5.23595129E+00; + COFD[12566] = -4.15079064E-01; + COFD[12567] = 1.60168286E-02; + COFD[12568] = -2.03711770E+01; + COFD[12569] = 5.13279789E+00; + COFD[12570] = -4.44474174E-01; + COFD[12571] = 1.89937678E-02; + COFD[12572] = -2.17825494E+01; + COFD[12573] = 5.19232842E+00; + COFD[12574] = -4.07643284E-01; + COFD[12575] = 1.56246434E-02; + COFD[12576] = -2.17926818E+01; + COFD[12577] = 5.19232842E+00; + COFD[12578] = -4.07643284E-01; + COFD[12579] = 1.56246434E-02; + COFD[12580] = -2.19626871E+01; + COFD[12581] = 5.57026255E+00; + COFD[12582] = -4.89178491E-01; + COFD[12583] = 2.04505218E-02; + COFD[12584] = -2.21713895E+01; + COFD[12585] = 5.41196486E+00; + COFD[12586] = -4.45632422E-01; + COFD[12587] = 1.76474237E-02; + COFD[12588] = -2.21028100E+01; + COFD[12589] = 5.57026255E+00; + COFD[12590] = -4.89178491E-01; + COFD[12591] = 2.04505218E-02; + COFD[12592] = -2.18919546E+01; + COFD[12593] = 5.23595129E+00; + COFD[12594] = -4.15079064E-01; + COFD[12595] = 1.60168286E-02; + COFD[12596] = -2.22600832E+01; + COFD[12597] = 5.59632316E+00; + COFD[12598] = -4.91568011E-01; + COFD[12599] = 2.05156966E-02; + COFD[12600] = -2.22701944E+01; + COFD[12601] = 5.59632316E+00; + COFD[12602] = -4.91568011E-01; + COFD[12603] = 2.05156966E-02; + COFD[12604] = -2.21910520E+01; + COFD[12605] = 5.61233637E+00; + COFD[12606] = -4.91419253E-01; + COFD[12607] = 2.04216738E-02; + COFD[12608] = -2.22604939E+01; + COFD[12609] = 5.36643605E+00; + COFD[12610] = -4.37440735E-01; + COFD[12611] = 1.72016388E-02; + COFD[12612] = -2.22545318E+01; + COFD[12613] = 5.36643605E+00; + COFD[12614] = -4.37440735E-01; + COFD[12615] = 1.72016388E-02; + COFD[12616] = -2.21792993E+01; + COFD[12617] = 5.61233637E+00; + COFD[12618] = -4.91419253E-01; + COFD[12619] = 2.04216738E-02; + COFD[12620] = -2.21713895E+01; + COFD[12621] = 5.41196486E+00; + COFD[12622] = -4.45632422E-01; + COFD[12623] = 1.76474237E-02; + COFD[12624] = -2.22676472E+01; + COFD[12625] = 5.26251942E+00; + COFD[12626] = -4.19749995E-01; + COFD[12627] = 1.62674716E-02; + COFD[12628] = -2.22710180E+01; + COFD[12629] = 5.26251942E+00; + COFD[12630] = -4.19749995E-01; + COFD[12631] = 1.62674716E-02; + COFD[12632] = -2.21991186E+01; + COFD[12633] = 5.26251942E+00; + COFD[12634] = -4.19749995E-01; + COFD[12635] = 1.62674716E-02; + COFD[12636] = -2.22662502E+01; + COFD[12637] = 5.36643605E+00; + COFD[12638] = -4.37440735E-01; + COFD[12639] = 1.72016388E-02; + COFD[12640] = -2.04750296E+01; + COFD[12641] = 5.15745622E+00; + COFD[12642] = -4.46648283E-01; + COFD[12643] = 1.90458987E-02; + COFD[12644] = -2.26206807E+01; + COFD[12645] = 5.58414475E+00; + COFD[12646] = -4.82375215E-01; + COFD[12647] = 1.98138565E-02; + COFD[12648] = -2.26149331E+01; + COFD[12649] = 5.58414475E+00; + COFD[12650] = -4.82375215E-01; + COFD[12651] = 1.98138565E-02; + COFD[12652] = -2.13192337E+01; + COFD[12653] = 4.94005227E+00; + COFD[12654] = -3.66783500E-01; + COFD[12655] = 1.35316546E-02; + COFD[12656] = -2.21796713E+01; + COFD[12657] = 5.55435826E+00; + COFD[12658] = -4.87860946E-01; + COFD[12659] = 2.04229594E-02; + COFD[12660] = -2.23932070E+01; + COFD[12661] = 5.23666690E+00; + COFD[12662] = -4.15204403E-01; + COFD[12663] = 1.60235416E-02; + COFD[12664] = -2.26149331E+01; + COFD[12665] = 5.58414475E+00; + COFD[12666] = -4.82375215E-01; + COFD[12667] = 1.98138565E-02; + COFD[12668] = -2.24797356E+01; + COFD[12669] = 5.58492389E+00; + COFD[12670] = -4.81921515E-01; + COFD[12671] = 1.97721229E-02; + COFD[12672] = -2.25359780E+01; + COFD[12673] = 5.36894095E+00; + COFD[12674] = -4.37867275E-01; + COFD[12675] = 1.72241757E-02; + COFD[12676] = -2.25936560E+01; + COFD[12677] = 5.36894095E+00; + COFD[12678] = -4.37867275E-01; + COFD[12679] = 1.72241757E-02; + COFD[12680] = -2.24778620E+01; + COFD[12681] = 5.29384719E+00; + COFD[12682] = -4.25106216E-01; + COFD[12683] = 1.65511098E-02; + COFD[12684] = -2.24907205E+01; + COFD[12685] = 5.27910031E+00; + COFD[12686] = -4.22646180E-01; + COFD[12687] = 1.64225872E-02; + COFD[12688] = -1.31152483E+01; + COFD[12689] = 2.92057091E+00; + COFD[12690] = -1.69026455E-01; + COFD[12691] = 7.52221446E-03; + COFD[12692] = -1.94560574E+01; + COFD[12693] = 4.92999029E+00; + COFD[12694] = -3.65198538E-01; + COFD[12695] = 1.34518686E-02; + COFD[12696] = -1.56690734E+01; + COFD[12697] = 3.28558139E+00; + COFD[12698] = -1.13390841E-01; + COFD[12699] = 1.04960234E-03; + COFD[12700] = -2.11323657E+01; + COFD[12701] = 5.34864329E+00; + COFD[12702] = -4.34393337E-01; + COFD[12703] = 1.70402090E-02; + COFD[12704] = -1.75085086E+01; + COFD[12705] = 3.47032509E+00; + COFD[12706] = -1.40838458E-01; + COFD[12707] = 2.37015028E-03; + COFD[12708] = -1.57444899E+01; + COFD[12709] = 2.59050159E+00; + COFD[12710] = -1.10888322E-02; + COFD[12711] = -3.84456519E-03; + COFD[12712] = -1.54669740E+01; + COFD[12713] = 2.36980340E+00; + COFD[12714] = 2.15108171E-02; + COFD[12715] = -5.40419174E-03; + COFD[12716] = -2.09114424E+01; + COFD[12717] = 5.37250043E+00; + COFD[12718] = -4.70431495E-01; + COFD[12719] = 1.99127479E-02; + COFD[12720] = -2.16397627E+01; + COFD[12721] = 5.57291892E+00; + COFD[12722] = -4.89390363E-01; + COFD[12723] = 2.04544726E-02; + COFD[12724] = -7.96648080E+00; + COFD[12725] = -9.94713067E-01; + COFD[12726] = 5.01287758E-01; + COFD[12727] = -2.77038085E-02; + COFD[12728] = -1.19040575E+01; + COFD[12729] = 7.50710620E-01; + COFD[12730] = 2.54690043E-01; + COFD[12731] = -1.63366219E-02; + COFD[12732] = -1.81274236E+01; + COFD[12733] = 3.71386126E+00; + COFD[12734] = -1.77333629E-01; + COFD[12735] = 4.13979992E-03; + COFD[12736] = -1.98099803E+01; + COFD[12737] = 5.15754807E+00; + COFD[12738] = -4.46654084E-01; + COFD[12739] = 1.90458977E-02; + COFD[12740] = -2.06932030E+01; + COFD[12741] = 4.73221216E+00; + COFD[12742] = -3.33850298E-01; + COFD[12743] = 1.18692775E-02; + COFD[12744] = -2.05185074E+01; + COFD[12745] = 4.62484402E+00; + COFD[12746] = -3.16852077E-01; + COFD[12747] = 1.10121603E-02; + COFD[12748] = -1.97890652E+01; + COFD[12749] = 5.15754807E+00; + COFD[12750] = -4.46654084E-01; + COFD[12751] = 1.90458977E-02; + COFD[12752] = -1.96292841E+01; + COFD[12753] = 5.04961455E+00; + COFD[12754] = -4.34856114E-01; + COFD[12755] = 1.86234058E-02; + COFD[12756] = -2.18536725E+01; + COFD[12757] = 5.58518029E+00; + COFD[12758] = -4.80604660E-01; + COFD[12759] = 1.96614919E-02; + COFD[12760] = -2.16965505E+01; + COFD[12761] = 5.60816322E+00; + COFD[12762] = -4.91342452E-01; + COFD[12763] = 2.04363876E-02; + COFD[12764] = -2.13445487E+01; + COFD[12765] = 5.49726595E+00; + COFD[12766] = -4.82018917E-01; + COFD[12767] = 2.02314792E-02; + COFD[12768] = -1.99801708E+01; + COFD[12769] = 5.04961455E+00; + COFD[12770] = -4.34856114E-01; + COFD[12771] = 1.86234058E-02; + COFD[12772] = -2.18209319E+01; + COFD[12773] = 5.36691865E+00; + COFD[12774] = -4.37522912E-01; + COFD[12775] = 1.72059807E-02; + COFD[12776] = -1.99884858E+01; + COFD[12777] = 5.04961455E+00; + COFD[12778] = -4.34856114E-01; + COFD[12779] = 1.86234058E-02; + COFD[12780] = -2.19359284E+01; + COFD[12781] = 5.50125258E+00; + COFD[12782] = -4.62458530E-01; + COFD[12783] = 1.85853825E-02; + COFD[12784] = -2.20287974E+01; + COFD[12785] = 5.49134302E+00; + COFD[12786] = -4.60115742E-01; + COFD[12787] = 1.84422919E-02; + COFD[12788] = -2.16963306E+01; + COFD[12789] = 5.30214979E+00; + COFD[12790] = -4.26479693E-01; + COFD[12791] = 1.66224918E-02; + COFD[12792] = -2.09276274E+01; + COFD[12793] = 5.37381486E+00; + COFD[12794] = -4.70526046E-01; + COFD[12795] = 1.99137630E-02; + COFD[12796] = -2.16571512E+01; + COFD[12797] = 5.61229743E+00; + COFD[12798] = -4.91428747E-01; + COFD[12799] = 2.04226556E-02; + COFD[12800] = -2.16641936E+01; + COFD[12801] = 5.61201619E+00; + COFD[12802] = -4.90763024E-01; + COFD[12803] = 2.03690162E-02; + COFD[12804] = -1.85763556E+01; + COFD[12805] = 3.70911349E+00; + COFD[12806] = -1.76610648E-01; + COFD[12807] = 4.10440582E-03; + COFD[12808] = -1.85802889E+01; + COFD[12809] = 3.70911349E+00; + COFD[12810] = -1.76610648E-01; + COFD[12811] = 4.10440582E-03; + COFD[12812] = -2.16413364E+01; + COFD[12813] = 5.61201619E+00; + COFD[12814] = -4.90763024E-01; + COFD[12815] = 2.03690162E-02; + COFD[12816] = -1.82289590E+01; + COFD[12817] = 3.59760627E+00; + COFD[12818] = -1.59809307E-01; + COFD[12819] = 3.28676045E-03; + COFD[12820] = -1.82372758E+01; + COFD[12821] = 3.59760627E+00; + COFD[12822] = -1.59809307E-01; + COFD[12823] = 3.28676045E-03; + COFD[12824] = -2.15770159E+01; + COFD[12825] = 5.33381390E+00; + COFD[12826] = -4.31852786E-01; + COFD[12827] = 1.69055954E-02; + COFD[12828] = -1.93995810E+01; + COFD[12829] = 4.14577053E+00; + COFD[12830] = -2.43003893E-01; + COFD[12831] = 7.35638742E-03; + COFD[12832] = -2.16896455E+01; + COFD[12833] = 5.33381390E+00; + COFD[12834] = -4.31852786E-01; + COFD[12835] = 1.69055954E-02; + COFD[12836] = -1.84958399E+01; + COFD[12837] = 3.70911349E+00; + COFD[12838] = -1.76610648E-01; + COFD[12839] = 4.10440582E-03; + COFD[12840] = -2.17187767E+01; + COFD[12841] = 5.27918976E+00; + COFD[12842] = -4.22661981E-01; + COFD[12843] = 1.64234395E-02; + COFD[12844] = -2.17270747E+01; + COFD[12845] = 5.27918976E+00; + COFD[12846] = -4.22661981E-01; + COFD[12847] = 1.64234395E-02; + COFD[12848] = -2.14027039E+01; + COFD[12849] = 5.19383977E+00; + COFD[12850] = -4.07893479E-01; + COFD[12851] = 1.56376385E-02; + COFD[12852] = -1.92226253E+01; + COFD[12853] = 3.99103591E+00; + COFD[12854] = -2.19677673E-01; + COFD[12855] = 6.21875426E-03; + COFD[12856] = -1.92179188E+01; + COFD[12857] = 3.99103591E+00; + COFD[12858] = -2.19677673E-01; + COFD[12859] = 6.21875426E-03; + COFD[12860] = -2.13929479E+01; + COFD[12861] = 5.19383977E+00; + COFD[12862] = -4.07893479E-01; + COFD[12863] = 1.56376385E-02; + COFD[12864] = -1.93995810E+01; + COFD[12865] = 4.14577053E+00; + COFD[12866] = -2.43003893E-01; + COFD[12867] = 7.35638742E-03; + COFD[12868] = -1.89593536E+01; + COFD[12869] = 3.77520653E+00; + COFD[12870] = -1.86697708E-01; + COFD[12871] = 4.59896130E-03; + COFD[12872] = -1.89619152E+01; + COFD[12873] = 3.77520653E+00; + COFD[12874] = -1.86697708E-01; + COFD[12875] = 4.59896130E-03; + COFD[12876] = -1.89063997E+01; + COFD[12877] = 3.77520653E+00; + COFD[12878] = -1.86697708E-01; + COFD[12879] = 4.59896130E-03; + COFD[12880] = -1.92271580E+01; + COFD[12881] = 3.99103591E+00; + COFD[12882] = -2.19677673E-01; + COFD[12883] = 6.21875426E-03; + COFD[12884] = -2.15533325E+01; + COFD[12885] = 5.60052862E+00; + COFD[12886] = -4.87676563E-01; + COFD[12887] = 2.01715067E-02; + COFD[12888] = -2.13237591E+01; + COFD[12889] = 4.94005227E+00; + COFD[12890] = -3.66783500E-01; + COFD[12891] = 1.35316546E-02; + COFD[12892] = -2.13192337E+01; + COFD[12893] = 4.94005227E+00; + COFD[12894] = -3.66783500E-01; + COFD[12895] = 1.35316546E-02; + COFD[12896] = -1.71875429E+01; + COFD[12897] = 3.10693405E+00; + COFD[12898] = -8.69724915E-02; + COFD[12899] = -2.16324201E-04; + COFD[12900] = -2.18783797E+01; + COFD[12901] = 5.36691865E+00; + COFD[12902] = -4.37522912E-01; + COFD[12903] = 1.72059807E-02; + COFD[12904] = -1.90008498E+01; + COFD[12905] = 3.71089440E+00; + COFD[12906] = -1.76881811E-01; + COFD[12907] = 4.11767974E-03; + COFD[12908] = -2.13192337E+01; + COFD[12909] = 4.94005227E+00; + COFD[12910] = -3.66783500E-01; + COFD[12911] = 1.35316546E-02; + COFD[12912] = -2.10841746E+01; + COFD[12913] = 4.90648437E+00; + COFD[12914] = -3.61491420E-01; + COFD[12915] = 1.32651723E-02; + COFD[12916] = -1.95027489E+01; + COFD[12917] = 3.99776874E+00; + COFD[12918] = -2.20687343E-01; + COFD[12919] = 6.26780254E-03; + COFD[12920] = -1.95451102E+01; + COFD[12921] = 3.99776874E+00; + COFD[12922] = -2.20687343E-01; + COFD[12923] = 6.26780254E-03; + COFD[12924] = -1.92505585E+01; + COFD[12925] = 3.83654158E+00; + COFD[12926] = -1.96119996E-01; + COFD[12927] = 5.06312440E-03; + COFD[12928] = -1.92304436E+01; + COFD[12929] = 3.81192297E+00; + COFD[12930] = -1.92335645E-01; + COFD[12931] = 4.87662058E-03; + COFD[12932] = -1.12669210E+01; + COFD[12933] = 2.16648411E+00; + COFD[12934] = -6.77696380E-02; + COFD[12935] = 2.98070365E-03; + COFD[12936] = -2.01870755E+01; + COFD[12937] = 5.55720056E+00; + COFD[12938] = -4.88107412E-01; + COFD[12939] = 2.04288041E-02; + COFD[12940] = -1.99169329E+01; + COFD[12941] = 5.41649974E+00; + COFD[12942] = -4.46473474E-01; + COFD[12943] = 1.76939343E-02; + COFD[12944] = -2.05546696E+01; + COFD[12945] = 5.36451003E+00; + COFD[12946] = -4.69860966E-01; + COFD[12947] = 1.99069334E-02; + COFD[12948] = -2.15313131E+01; + COFD[12949] = 5.46771236E+00; + COFD[12950] = -4.55756721E-01; + COFD[12951] = 1.82015761E-02; + COFD[12952] = -2.12885230E+01; + COFD[12953] = 5.22087094E+00; + COFD[12954] = -4.12454534E-01; + COFD[12955] = 1.58767631E-02; + COFD[12956] = -2.13765521E+01; + COFD[12957] = 5.12973467E+00; + COFD[12958] = -3.97227114E-01; + COFD[12959] = 1.50822846E-02; + COFD[12960] = -1.80437185E+01; + COFD[12961] = 4.31286117E+00; + COFD[12962] = -3.46078088E-01; + COFD[12963] = 1.50496019E-02; + COFD[12964] = -1.91018316E+01; + COFD[12965] = 4.66678974E+00; + COFD[12966] = -3.89543420E-01; + COFD[12967] = 1.68340781E-02; + COFD[12968] = -1.75199795E+01; + COFD[12969] = 3.19128617E+00; + COFD[12970] = -9.94106305E-02; + COFD[12971] = 3.78032236E-04; + COFD[12972] = -1.98626189E+01; + COFD[12973] = 4.32887037E+00; + COFD[12974] = -2.70838355E-01; + COFD[12975] = 8.72142144E-03; + COFD[12976] = -2.16622168E+01; + COFD[12977] = 5.50657794E+00; + COFD[12978] = -4.63927523E-01; + COFD[12979] = 1.86800112E-02; + COFD[12980] = -1.69382141E+01; + COFD[12981] = 4.09077642E+00; + COFD[12982] = -3.18894990E-01; + COFD[12983] = 1.39371445E-02; + COFD[12984] = -2.21558454E+01; + COFD[12985] = 5.60267051E+00; + COFD[12986] = -4.91340000E-01; + COFD[12987] = 2.04642297E-02; + COFD[12988] = -2.22498213E+01; + COFD[12989] = 5.61221127E+00; + COFD[12990] = -4.91042501E-01; + COFD[12991] = 2.03911567E-02; + COFD[12992] = -1.69123097E+01; + COFD[12993] = 4.09077642E+00; + COFD[12994] = -3.18894990E-01; + COFD[12995] = 1.39371445E-02; + COFD[12996] = -1.66675192E+01; + COFD[12997] = 3.93849401E+00; + COFD[12998] = -2.99416642E-01; + COFD[12999] = 1.31020815E-02; + COFD[13000] = -2.00178345E+01; + COFD[13001] = 5.01554582E+00; + COFD[13002] = -4.30861205E-01; + COFD[13003] = 1.84671151E-02; + COFD[13004] = -1.92590206E+01; + COFD[13005] = 4.76392621E+00; + COFD[13006] = -4.00981139E-01; + COFD[13007] = 1.72827297E-02; + COFD[13008] = -1.86806700E+01; + COFD[13009] = 4.53681554E+00; + COFD[13010] = -3.73517224E-01; + COFD[13011] = 1.61730724E-02; + COFD[13012] = -1.70761290E+01; + COFD[13013] = 3.93849401E+00; + COFD[13014] = -2.99416642E-01; + COFD[13015] = 1.31020815E-02; + COFD[13016] = -2.12671285E+01; + COFD[13017] = 5.35817304E+00; + COFD[13018] = -4.69455306E-01; + COFD[13019] = 1.99063292E-02; + COFD[13020] = -1.70876353E+01; + COFD[13021] = 3.93849401E+00; + COFD[13022] = -2.99416642E-01; + COFD[13023] = 1.31020815E-02; + COFD[13024] = -2.06339289E+01; + COFD[13025] = 5.17526774E+00; + COFD[13026] = -4.48472252E-01; + COFD[13027] = 1.91050891E-02; + COFD[13028] = -2.08197966E+01; + COFD[13029] = 5.20655416E+00; + COFD[13030] = -4.52109025E-01; + COFD[13031] = 1.92460992E-02; + COFD[13032] = -2.13419955E+01; + COFD[13033] = 5.38135645E+00; + COFD[13034] = -4.71058360E-01; + COFD[13035] = 1.99188046E-02; + COFD[13036] = -1.80645453E+01; + COFD[13037] = 4.31656593E+00; + COFD[13038] = -3.46539554E-01; + COFD[13039] = 1.50688196E-02; + COFD[13040] = -1.91897061E+01; + COFD[13041] = 4.78094221E+00; + COFD[13042] = -4.02985837E-01; + COFD[13043] = 1.73614221E-02; + COFD[13044] = -1.92338742E+01; + COFD[13045] = 4.80030220E+00; + COFD[13046] = -4.05235041E-01; + COFD[13047] = 1.74483531E-02; + COFD[13048] = -2.22074251E+01; + COFD[13049] = 5.50583166E+00; + COFD[13050] = -4.63753262E-01; + COFD[13051] = 1.86693462E-02; + COFD[13052] = -2.22133859E+01; + COFD[13053] = 5.50583166E+00; + COFD[13054] = -4.63753262E-01; + COFD[13055] = 1.86693462E-02; + COFD[13056] = -1.92058451E+01; + COFD[13057] = 4.80030220E+00; + COFD[13058] = -4.05235041E-01; + COFD[13059] = 1.74483531E-02; + COFD[13060] = -2.20553126E+01; + COFD[13061] = 5.49642957E+00; + COFD[13062] = -4.61132993E-01; + COFD[13063] = 1.85004773E-02; + COFD[13064] = -2.20668209E+01; + COFD[13065] = 5.49642957E+00; + COFD[13066] = -4.61132993E-01; + COFD[13067] = 1.85004773E-02; + COFD[13068] = -2.10846550E+01; + COFD[13069] = 5.37007354E+00; + COFD[13070] = -4.70253376E-01; + COFD[13071] = 1.99105715E-02; + COFD[13072] = -2.21488664E+01; + COFD[13073] = 5.58518321E+00; + COFD[13074] = -4.80534235E-01; + COFD[13075] = 1.96556393E-02; + COFD[13076] = -2.12464567E+01; + COFD[13077] = 5.37007354E+00; + COFD[13078] = -4.70253376E-01; + COFD[13079] = 1.99105715E-02; + COFD[13080] = -2.20901872E+01; + COFD[13081] = 5.50583166E+00; + COFD[13082] = -4.63753262E-01; + COFD[13083] = 1.86693462E-02; + COFD[13084] = -2.13893177E+01; + COFD[13085] = 5.38866843E+00; + COFD[13086] = -4.71613324E-01; + COFD[13087] = 1.99269979E-02; + COFD[13088] = -2.14008034E+01; + COFD[13089] = 5.38866843E+00; + COFD[13090] = -4.71613324E-01; + COFD[13091] = 1.99269979E-02; + COFD[13092] = -2.13269273E+01; + COFD[13093] = 5.41776122E+00; + COFD[13094] = -4.73415189E-01; + COFD[13095] = 1.99258042E-02; + COFD[13096] = -2.23511233E+01; + COFD[13097] = 5.57944619E+00; + COFD[13098] = -4.78032626E-01; + COFD[13099] = 1.94775370E-02; + COFD[13100] = -2.23441412E+01; + COFD[13101] = 5.57944619E+00; + COFD[13102] = -4.78032626E-01; + COFD[13103] = 1.94775370E-02; + COFD[13104] = -2.13136909E+01; + COFD[13105] = 5.41776122E+00; + COFD[13106] = -4.73415189E-01; + COFD[13107] = 1.99258042E-02; + COFD[13108] = -2.21488664E+01; + COFD[13109] = 5.58518321E+00; + COFD[13110] = -4.80534235E-01; + COFD[13111] = 1.96556393E-02; + COFD[13112] = -2.24897905E+01; + COFD[13113] = 5.52133690E+00; + COFD[13114] = -4.66887398E-01; + COFD[13115] = 1.88502200E-02; + COFD[13116] = -2.24938665E+01; + COFD[13117] = 5.52133690E+00; + COFD[13118] = -4.66887398E-01; + COFD[13119] = 1.88502200E-02; + COFD[13120] = -2.24080951E+01; + COFD[13121] = 5.52133690E+00; + COFD[13122] = -4.66887398E-01; + COFD[13123] = 1.88502200E-02; + COFD[13124] = -2.23578781E+01; + COFD[13125] = 5.57944619E+00; + COFD[13126] = -4.78032626E-01; + COFD[13127] = 1.94775370E-02; + COFD[13128] = -1.93422778E+01; + COFD[13129] = 4.84335373E+00; + COFD[13130] = -4.10212751E-01; + COFD[13131] = 1.76395874E-02; + COFD[13132] = -2.21864164E+01; + COFD[13133] = 5.55435826E+00; + COFD[13134] = -4.87860946E-01; + COFD[13135] = 2.04229594E-02; + COFD[13136] = -2.21796713E+01; + COFD[13137] = 5.55435826E+00; + COFD[13138] = -4.87860946E-01; + COFD[13139] = 2.04229594E-02; + COFD[13140] = -2.18783797E+01; + COFD[13141] = 5.36691865E+00; + COFD[13142] = -4.37522912E-01; + COFD[13143] = 1.72059807E-02; + COFD[13144] = -2.13555449E+01; + COFD[13145] = 5.35817304E+00; + COFD[13146] = -4.69455306E-01; + COFD[13147] = 1.99063292E-02; + COFD[13148] = -2.26631843E+01; + COFD[13149] = 5.50611247E+00; + COFD[13150] = -4.63818725E-01; + COFD[13151] = 1.86733502E-02; + COFD[13152] = -2.21796713E+01; + COFD[13153] = 5.55435826E+00; + COFD[13154] = -4.87860946E-01; + COFD[13155] = 2.04229594E-02; + COFD[13156] = -2.20456926E+01; + COFD[13157] = 5.56376800E+00; + COFD[13158] = -4.88663573E-01; + COFD[13159] = 2.04411803E-02; + COFD[13160] = -2.26643219E+01; + COFD[13161] = 5.58001413E+00; + COFD[13162] = -4.78183172E-01; + COFD[13163] = 1.94871235E-02; + COFD[13164] = -2.27362499E+01; + COFD[13165] = 5.58001413E+00; + COFD[13166] = -4.78183172E-01; + COFD[13167] = 1.94871235E-02; + COFD[13168] = -2.26910031E+01; + COFD[13169] = 5.53894886E+00; + COFD[13170] = -4.70265379E-01; + COFD[13171] = 1.90403601E-02; + COFD[13172] = -2.27295854E+01; + COFD[13173] = 5.53161375E+00; + COFD[13174] = -4.68869738E-01; + COFD[13175] = 1.89621027E-02; + COFD[13176] = -1.32191199E+01; + COFD[13177] = 2.79620965E+00; + COFD[13178] = -1.52843054E-01; + COFD[13179] = 6.81957855E-03; + COFD[13180] = -2.03765175E+01; + COFD[13181] = 5.18751880E+00; + COFD[13182] = -4.06847480E-01; + COFD[13183] = 1.55833193E-02; + COFD[13184] = -1.71105661E+01; + COFD[13185] = 3.75142402E+00; + COFD[13186] = -1.83058000E-01; + COFD[13187] = 4.42023599E-03; + COFD[13188] = -2.18714744E+01; + COFD[13189] = 5.49378343E+00; + COFD[13190] = -4.60591411E-01; + COFD[13191] = 1.84691935E-02; + COFD[13192] = -1.80446012E+01; + COFD[13193] = 3.51771065E+00; + COFD[13194] = -1.52253311E-01; + COFD[13195] = 3.08636059E-03; + COFD[13196] = -1.68892225E+01; + COFD[13197] = 2.90902244E+00; + COFD[13198] = -6.10251026E-02; + COFD[13199] = -1.33070841E-03; + COFD[13200] = -1.74338927E+01; + COFD[13201] = 3.01407830E+00; + COFD[13202] = -7.33493071E-02; + COFD[13203] = -8.66480855E-04; + COFD[13204] = -2.10048902E+01; + COFD[13205] = 5.22890377E+00; + COFD[13206] = -4.54710080E-01; + COFD[13207] = 1.93470762E-02; + COFD[13208] = -2.17831676E+01; + COFD[13209] = 5.43597257E+00; + COFD[13210] = -4.75199111E-01; + COFD[13211] = 1.99802535E-02; + COFD[13212] = -1.04474442E+01; + COFD[13213] = -1.44553837E-01; + COFD[13214] = 3.79472076E-01; + COFD[13215] = -2.20048208E-02; + COFD[13216] = -1.37076043E+01; + COFD[13217] = 1.32237124E+00; + COFD[13218] = 1.70131437E-01; + COFD[13219] = -1.22712411E-02; + COFD[13220] = -1.88981317E+01; + COFD[13221] = 3.87921229E+00; + COFD[13222] = -2.06176395E-01; + COFD[13223] = 5.68870001E-03; + COFD[13224] = -2.01798362E+01; + COFD[13225] = 5.10831197E+00; + COFD[13226] = -4.41728571E-01; + COFD[13227] = 1.88920503E-02; + COFD[13228] = -2.18184107E+01; + COFD[13229] = 5.03279426E+00; + COFD[13230] = -3.82875480E-01; + COFD[13231] = 1.43900730E-02; + COFD[13232] = -2.11848731E+01; + COFD[13233] = 4.71869743E+00; + COFD[13234] = -3.35778588E-01; + COFD[13235] = 1.21047553E-02; + COFD[13236] = -1.97781068E+01; + COFD[13237] = 4.98207523E+00; + COFD[13238] = -4.26877291E-01; + COFD[13239] = 1.83086094E-02; + COFD[13240] = -1.94783433E+01; + COFD[13241] = 4.83013901E+00; + COFD[13242] = -4.08730502E-01; + COFD[13243] = 1.75847804E-02; + COFD[13244] = -2.18026275E+01; + COFD[13245] = 5.33243874E+00; + COFD[13246] = -4.45222485E-01; + COFD[13247] = 1.80273045E-02; + COFD[13248] = -2.18013703E+01; + COFD[13249] = 5.47602075E+00; + COFD[13250] = -4.78596419E-01; + COFD[13251] = 2.00559847E-02; + COFD[13252] = -2.14831570E+01; + COFD[13253] = 5.37682114E+00; + COFD[13254] = -4.70724633E-01; + COFD[13255] = 1.99146149E-02; + COFD[13256] = -1.98817109E+01; + COFD[13257] = 4.83013901E+00; + COFD[13258] = -4.08730502E-01; + COFD[13259] = 1.75847804E-02; + COFD[13260] = -2.25664745E+01; + COFD[13261] = 5.50611247E+00; + COFD[13262] = -4.63818725E-01; + COFD[13263] = 1.86733502E-02; + COFD[13264] = -1.98939645E+01; + COFD[13265] = 4.83013901E+00; + COFD[13266] = -4.08730502E-01; + COFD[13267] = 1.75847804E-02; + COFD[13268] = -2.25126786E+01; + COFD[13269] = 5.58516051E+00; + COFD[13270] = -4.80770924E-01; + COFD[13271] = 1.96753744E-02; + COFD[13272] = -2.26301383E+01; + COFD[13273] = 5.57725755E+00; + COFD[13274] = -4.77580873E-01; + COFD[13275] = 1.94512427E-02; + COFD[13276] = -2.25167846E+01; + COFD[13277] = 5.46124256E+00; + COFD[13278] = -4.54578536E-01; + COFD[13279] = 1.81369594E-02; + COFD[13280] = -2.10315520E+01; + COFD[13281] = 5.23478573E+00; + COFD[13282] = -4.55392326E-01; + COFD[13283] = 1.93734575E-02; + COFD[13284] = -2.18743050E+01; + COFD[13285] = 5.55157183E+00; + COFD[13286] = -4.87594776E-01; + COFD[13287] = 2.04151798E-02; + COFD[13288] = -2.18164854E+01; + COFD[13289] = 5.53950393E+00; + COFD[13290] = -4.86376204E-01; + COFD[13291] = 2.03760106E-02; + COFD[13292] = -2.02262277E+01; + COFD[13293] = 4.22278378E+00; + COFD[13294] = -2.54653500E-01; + COFD[13295] = 7.92616085E-03; + COFD[13296] = -2.02327203E+01; + COFD[13297] = 4.22278378E+00; + COFD[13298] = -2.54653500E-01; + COFD[13299] = 7.92616085E-03; + COFD[13300] = -2.17874109E+01; + COFD[13301] = 5.53950393E+00; + COFD[13302] = -4.86376204E-01; + COFD[13303] = 2.03760106E-02; + COFD[13304] = -1.98244125E+01; + COFD[13305] = 4.11158627E+00; + COFD[13306] = -2.37831519E-01; + COFD[13307] = 7.10363413E-03; + COFD[13308] = -1.98366682E+01; + COFD[13309] = 4.11158627E+00; + COFD[13310] = -2.37831519E-01; + COFD[13311] = 7.10363413E-03; + COFD[13312] = -2.23450686E+01; + COFD[13313] = 5.49927389E+00; + COFD[13314] = -4.61845436E-01; + COFD[13315] = 1.85448066E-02; + COFD[13316] = -2.01632111E+01; + COFD[13317] = 4.29734054E+00; + COFD[13318] = -2.69996092E-01; + COFD[13319] = 8.82119324E-03; + COFD[13320] = -2.25189742E+01; + COFD[13321] = 5.49927389E+00; + COFD[13322] = -4.61845436E-01; + COFD[13323] = 1.85448066E-02; + COFD[13324] = -2.00998120E+01; + COFD[13325] = 4.22278378E+00; + COFD[13326] = -2.54653500E-01; + COFD[13327] = 7.92616085E-03; + COFD[13328] = -2.25186587E+01; + COFD[13329] = 5.47136127E+00; + COFD[13330] = -4.56417141E-01; + COFD[13331] = 1.82376994E-02; + COFD[13332] = -2.25308910E+01; + COFD[13333] = 5.47136127E+00; + COFD[13334] = -4.56417141E-01; + COFD[13335] = 1.82376994E-02; + COFD[13336] = -2.22606998E+01; + COFD[13337] = 5.40356304E+00; + COFD[13338] = -4.44060256E-01; + COFD[13339] = 1.75601121E-02; + COFD[13340] = -2.08435956E+01; + COFD[13341] = 4.50409026E+00; + COFD[13342] = -2.97868419E-01; + COFD[13343] = 1.00604224E-02; + COFD[13344] = -2.08360324E+01; + COFD[13345] = 4.50409026E+00; + COFD[13346] = -2.97868419E-01; + COFD[13347] = 1.00604224E-02; + COFD[13348] = -2.22466680E+01; + COFD[13349] = 5.40356304E+00; + COFD[13350] = -4.44060256E-01; + COFD[13351] = 1.75601121E-02; + COFD[13352] = -2.01632111E+01; + COFD[13353] = 4.29734054E+00; + COFD[13354] = -2.69996092E-01; + COFD[13355] = 8.82119324E-03; + COFD[13356] = -2.06193460E+01; + COFD[13357] = 4.29315014E+00; + COFD[13358] = -2.65377485E-01; + COFD[13359] = 8.45274673E-03; + COFD[13360] = -2.06238445E+01; + COFD[13361] = 4.29315014E+00; + COFD[13362] = -2.65377485E-01; + COFD[13363] = 8.45274673E-03; + COFD[13364] = -2.05299315E+01; + COFD[13365] = 4.29315014E+00; + COFD[13366] = -2.65377485E-01; + COFD[13367] = 8.45274673E-03; + COFD[13368] = -2.08509210E+01; + COFD[13369] = 4.50409026E+00; + COFD[13370] = -2.97868419E-01; + COFD[13371] = 1.00604224E-02; + COFD[13372] = -2.19772097E+01; + COFD[13373] = 5.56943713E+00; + COFD[13374] = -4.89114655E-01; + COFD[13375] = 2.04494661E-02; + COFD[13376] = -2.24005222E+01; + COFD[13377] = 5.23666690E+00; + COFD[13378] = -4.15204403E-01; + COFD[13379] = 1.60235416E-02; + COFD[13380] = -2.23932070E+01; + COFD[13381] = 5.23666690E+00; + COFD[13382] = -4.15204403E-01; + COFD[13383] = 1.60235416E-02; + COFD[13384] = -1.90008498E+01; + COFD[13385] = 3.71089440E+00; + COFD[13386] = -1.76881811E-01; + COFD[13387] = 4.11767974E-03; + COFD[13388] = -2.26631843E+01; + COFD[13389] = 5.50611247E+00; + COFD[13390] = -4.63818725E-01; + COFD[13391] = 1.86733502E-02; + COFD[13392] = -2.02848198E+01; + COFD[13393] = 4.06902163E+00; + COFD[13394] = -2.33578464E-01; + COFD[13395] = 6.97692681E-03; + COFD[13396] = -2.23932070E+01; + COFD[13397] = 5.23666690E+00; + COFD[13398] = -4.15204403E-01; + COFD[13399] = 1.60235416E-02; + COFD[13400] = -2.22176417E+01; + COFD[13401] = 5.21950983E+00; + COFD[13402] = -4.12223195E-01; + COFD[13403] = 1.58645894E-02; + COFD[13404] = -2.02924101E+01; + COFD[13405] = 4.12622036E+00; + COFD[13406] = -2.43975544E-01; + COFD[13407] = 7.54839649E-03; + COFD[13408] = -2.03733195E+01; + COFD[13409] = 4.12622036E+00; + COFD[13410] = -2.43975544E-01; + COFD[13411] = 7.54839649E-03; + COFD[13412] = -2.09223216E+01; + COFD[13413] = 4.35911772E+00; + COFD[13414] = -2.75478443E-01; + COFD[13415] = 8.95036919E-03; + COFD[13416] = -2.02589374E+01; + COFD[13417] = 4.04598149E+00; + COFD[13418] = -2.31113204E-01; + COFD[13419] = 6.89446276E-03; + COFD[13420] = -1.21553708E+01; + COFD[13421] = 2.41726576E+00; + COFD[13422] = -1.02707469E-01; + COFD[13423] = 4.60576434E-03; + COFD[13424] = -2.07763760E+01; + COFD[13425] = 5.58446558E+00; + COFD[13426] = -4.82254320E-01; + COFD[13427] = 1.98021549E-02; + COFD[13428] = -1.96234132E+01; + COFD[13429] = 5.04745973E+00; + COFD[13430] = -3.83850006E-01; + COFD[13431] = 1.43953623E-02; + COFD[13432] = -2.14873133E+01; + COFD[13433] = 5.56355651E+00; + COFD[13434] = -4.88646198E-01; + COFD[13435] = 2.04408270E-02; + COFD[13436] = -2.12613624E+01; + COFD[13437] = 5.14078182E+00; + COFD[13438] = -3.99059144E-01; + COFD[13439] = 1.51774418E-02; + COFD[13440] = -2.05294577E+01; + COFD[13441] = 4.69199755E+00; + COFD[13442] = -3.27480766E-01; + COFD[13443] = 1.15480199E-02; + COFD[13444] = -2.04985790E+01; + COFD[13445] = 4.56161113E+00; + COFD[13446] = -3.06816904E-01; + COFD[13447] = 1.05061269E-02; + COFD[13448] = -1.92147384E+01; + COFD[13449] = 4.66708646E+00; + COFD[13450] = -3.89579214E-01; + COFD[13451] = 1.68355219E-02; + COFD[13452] = -2.02078163E+01; + COFD[13453] = 4.98950180E+00; + COFD[13454] = -4.27754546E-01; + COFD[13455] = 1.83431909E-02; + COFD[13456] = -1.53164536E+01; + COFD[13457] = 2.08343888E+00; + COFD[13458] = 6.32826334E-02; + COFD[13459] = -7.38274154E-03; + COFD[13460] = -1.83012811E+01; + COFD[13461] = 3.47833871E+00; + COFD[13462] = -1.42030027E-01; + COFD[13463] = 2.42753989E-03; + COFD[13464] = -2.15145328E+01; + COFD[13465] = 5.23785870E+00; + COFD[13466] = -4.15413219E-01; + COFD[13467] = 1.60347277E-02; + COFD[13468] = -1.80463853E+01; + COFD[13469] = 4.40247898E+00; + COFD[13470] = -3.57238362E-01; + COFD[13471] = 1.55145651E-02; + COFD[13472] = -2.24969774E+01; + COFD[13473] = 5.57980019E+00; + COFD[13474] = -4.78126195E-01; + COFD[13475] = 1.94834902E-02; + COFD[13476] = -2.24851622E+01; + COFD[13477] = 5.54397428E+00; + COFD[13478] = -4.71222346E-01; + COFD[13479] = 1.90939922E-02; + COFD[13480] = -1.80224973E+01; + COFD[13481] = 4.40247898E+00; + COFD[13482] = -3.57238362E-01; + COFD[13483] = 1.55145651E-02; + COFD[13484] = -1.77769686E+01; + COFD[13485] = 4.26386503E+00; + COFD[13486] = -3.40241989E-01; + COFD[13487] = 1.48181739E-02; + COFD[13488] = -2.11089834E+01; + COFD[13489] = 5.31818151E+00; + COFD[13490] = -4.65330172E-01; + COFD[13491] = 1.97699771E-02; + COFD[13492] = -2.04116396E+01; + COFD[13493] = 5.09726680E+00; + COFD[13494] = -4.40446041E-01; + COFD[13495] = 1.88424100E-02; + COFD[13496] = -1.97929995E+01; + COFD[13497] = 4.86166514E+00; + COFD[13498] = -4.12343569E-01; + COFD[13499] = 1.77219429E-02; + COFD[13500] = -1.81441337E+01; + COFD[13501] = 4.26386503E+00; + COFD[13502] = -3.40241989E-01; + COFD[13503] = 1.48181739E-02; + COFD[13504] = -2.21054244E+01; + COFD[13505] = 5.55435826E+00; + COFD[13506] = -4.87860946E-01; + COFD[13507] = 2.04229594E-02; + COFD[13508] = -1.81542642E+01; + COFD[13509] = 4.26386503E+00; + COFD[13510] = -3.40241989E-01; + COFD[13511] = 1.48181739E-02; + COFD[13512] = -2.15703792E+01; + COFD[13513] = 5.41314253E+00; + COFD[13514] = -4.73295218E-01; + COFD[13515] = 1.99399084E-02; + COFD[13516] = -2.16904944E+01; + COFD[13517] = 5.42046275E+00; + COFD[13518] = -4.73509484E-01; + COFD[13519] = 1.99196453E-02; + COFD[13520] = -2.22044951E+01; + COFD[13521] = 5.58604166E+00; + COFD[13522] = -4.90602184E-01; + COFD[13523] = 2.04880352E-02; + COFD[13524] = -1.92333972E+01; + COFD[13525] = 4.67033934E+00; + COFD[13526] = -3.89971551E-01; + COFD[13527] = 1.68513441E-02; + COFD[13528] = -2.03535452E+01; + COFD[13529] = 5.11453301E+00; + COFD[13530] = -4.42447016E-01; + COFD[13531] = 1.89196698E-02; + COFD[13532] = -2.03971282E+01; + COFD[13533] = 5.13279789E+00; + COFD[13534] = -4.44474174E-01; + COFD[13535] = 1.89937678E-02; + COFD[13536] = -2.19928901E+01; + COFD[13537] = 5.23595129E+00; + COFD[13538] = -4.15079064E-01; + COFD[13539] = 1.60168286E-02; + COFD[13540] = -2.19979314E+01; + COFD[13541] = 5.23595129E+00; + COFD[13542] = -4.15079064E-01; + COFD[13543] = 1.60168286E-02; + COFD[13544] = -2.03711770E+01; + COFD[13545] = 5.13279789E+00; + COFD[13546] = -4.44474174E-01; + COFD[13547] = 1.89937678E-02; + COFD[13548] = -2.17825494E+01; + COFD[13549] = 5.19232842E+00; + COFD[13550] = -4.07643284E-01; + COFD[13551] = 1.56246434E-02; + COFD[13552] = -2.17926818E+01; + COFD[13553] = 5.19232842E+00; + COFD[13554] = -4.07643284E-01; + COFD[13555] = 1.56246434E-02; + COFD[13556] = -2.19626871E+01; + COFD[13557] = 5.57026255E+00; + COFD[13558] = -4.89178491E-01; + COFD[13559] = 2.04505218E-02; + COFD[13560] = -2.21713895E+01; + COFD[13561] = 5.41196486E+00; + COFD[13562] = -4.45632422E-01; + COFD[13563] = 1.76474237E-02; + COFD[13564] = -2.21028100E+01; + COFD[13565] = 5.57026255E+00; + COFD[13566] = -4.89178491E-01; + COFD[13567] = 2.04505218E-02; + COFD[13568] = -2.18919546E+01; + COFD[13569] = 5.23595129E+00; + COFD[13570] = -4.15079064E-01; + COFD[13571] = 1.60168286E-02; + COFD[13572] = -2.22600832E+01; + COFD[13573] = 5.59632316E+00; + COFD[13574] = -4.91568011E-01; + COFD[13575] = 2.05156966E-02; + COFD[13576] = -2.22701944E+01; + COFD[13577] = 5.59632316E+00; + COFD[13578] = -4.91568011E-01; + COFD[13579] = 2.05156966E-02; + COFD[13580] = -2.21910520E+01; + COFD[13581] = 5.61233637E+00; + COFD[13582] = -4.91419253E-01; + COFD[13583] = 2.04216738E-02; + COFD[13584] = -2.22604939E+01; + COFD[13585] = 5.36643605E+00; + COFD[13586] = -4.37440735E-01; + COFD[13587] = 1.72016388E-02; + COFD[13588] = -2.22545318E+01; + COFD[13589] = 5.36643605E+00; + COFD[13590] = -4.37440735E-01; + COFD[13591] = 1.72016388E-02; + COFD[13592] = -2.21792993E+01; + COFD[13593] = 5.61233637E+00; + COFD[13594] = -4.91419253E-01; + COFD[13595] = 2.04216738E-02; + COFD[13596] = -2.21713895E+01; + COFD[13597] = 5.41196486E+00; + COFD[13598] = -4.45632422E-01; + COFD[13599] = 1.76474237E-02; + COFD[13600] = -2.22676472E+01; + COFD[13601] = 5.26251942E+00; + COFD[13602] = -4.19749995E-01; + COFD[13603] = 1.62674716E-02; + COFD[13604] = -2.22710180E+01; + COFD[13605] = 5.26251942E+00; + COFD[13606] = -4.19749995E-01; + COFD[13607] = 1.62674716E-02; + COFD[13608] = -2.21991186E+01; + COFD[13609] = 5.26251942E+00; + COFD[13610] = -4.19749995E-01; + COFD[13611] = 1.62674716E-02; + COFD[13612] = -2.22662502E+01; + COFD[13613] = 5.36643605E+00; + COFD[13614] = -4.37440735E-01; + COFD[13615] = 1.72016388E-02; + COFD[13616] = -2.04750296E+01; + COFD[13617] = 5.15745622E+00; + COFD[13618] = -4.46648283E-01; + COFD[13619] = 1.90458987E-02; + COFD[13620] = -2.26206807E+01; + COFD[13621] = 5.58414475E+00; + COFD[13622] = -4.82375215E-01; + COFD[13623] = 1.98138565E-02; + COFD[13624] = -2.26149331E+01; + COFD[13625] = 5.58414475E+00; + COFD[13626] = -4.82375215E-01; + COFD[13627] = 1.98138565E-02; + COFD[13628] = -2.13192337E+01; + COFD[13629] = 4.94005227E+00; + COFD[13630] = -3.66783500E-01; + COFD[13631] = 1.35316546E-02; + COFD[13632] = -2.21796713E+01; + COFD[13633] = 5.55435826E+00; + COFD[13634] = -4.87860946E-01; + COFD[13635] = 2.04229594E-02; + COFD[13636] = -2.23932070E+01; + COFD[13637] = 5.23666690E+00; + COFD[13638] = -4.15204403E-01; + COFD[13639] = 1.60235416E-02; + COFD[13640] = -2.26149331E+01; + COFD[13641] = 5.58414475E+00; + COFD[13642] = -4.82375215E-01; + COFD[13643] = 1.98138565E-02; + COFD[13644] = -2.24797356E+01; + COFD[13645] = 5.58492389E+00; + COFD[13646] = -4.81921515E-01; + COFD[13647] = 1.97721229E-02; + COFD[13648] = -2.25359780E+01; + COFD[13649] = 5.36894095E+00; + COFD[13650] = -4.37867275E-01; + COFD[13651] = 1.72241757E-02; + COFD[13652] = -2.25936560E+01; + COFD[13653] = 5.36894095E+00; + COFD[13654] = -4.37867275E-01; + COFD[13655] = 1.72241757E-02; + COFD[13656] = -2.24778620E+01; + COFD[13657] = 5.29384719E+00; + COFD[13658] = -4.25106216E-01; + COFD[13659] = 1.65511098E-02; + COFD[13660] = -2.24907205E+01; + COFD[13661] = 5.27910031E+00; + COFD[13662] = -4.22646180E-01; + COFD[13663] = 1.64225872E-02; + COFD[13664] = -1.19895638E+01; + COFD[13665] = 2.42544852E+00; + COFD[13666] = -1.03786900E-01; + COFD[13667] = 4.65336027E-03; + COFD[13668] = -2.05891168E+01; + COFD[13669] = 5.58497453E+00; + COFD[13670] = -4.81762826E-01; + COFD[13671] = 1.97586660E-02; + COFD[13672] = -1.93583965E+01; + COFD[13673] = 5.01930467E+00; + COFD[13674] = -3.79325822E-01; + COFD[13675] = 1.41649050E-02; + COFD[13676] = -2.13231681E+01; + COFD[13677] = 5.57192055E+00; + COFD[13678] = -4.89305598E-01; + COFD[13679] = 2.04525494E-02; + COFD[13680] = -2.10262062E+01; + COFD[13681] = 5.11698254E+00; + COFD[13682] = -3.95123449E-01; + COFD[13683] = 1.49733125E-02; + COFD[13684] = -2.02818143E+01; + COFD[13685] = 4.65910184E+00; + COFD[13686] = -3.22288826E-01; + COFD[13687] = 1.12867421E-02; + COFD[13688] = -2.02438429E+01; + COFD[13689] = 4.52517003E+00; + COFD[13690] = -3.01150441E-01; + COFD[13691] = 1.02240234E-02; + COFD[13692] = -1.90938383E+01; + COFD[13693] = 4.68455783E+00; + COFD[13694] = -3.91682663E-01; + COFD[13695] = 1.69201849E-02; + COFD[13696] = -2.00881178E+01; + COFD[13697] = 5.00872941E+00; + COFD[13698] = -4.30048934E-01; + COFD[13699] = 1.84347554E-02; + COFD[13700] = -1.49982235E+01; + COFD[13701] = 2.02060169E+00; + COFD[13702] = 7.24064001E-02; + COFD[13703] = -7.81356724E-03; + COFD[13704] = -1.80108370E+01; + COFD[13705] = 3.42693923E+00; + COFD[13706] = -1.34387884E-01; + COFD[13707] = 2.05976381E-03; + COFD[13708] = -2.13037287E+01; + COFD[13709] = 5.22087952E+00; + COFD[13710] = -4.12455990E-01; + COFD[13711] = 1.58768396E-02; + COFD[13712] = -1.79074101E+01; + COFD[13713] = 4.42139452E+00; + COFD[13714] = -3.59567329E-01; + COFD[13715] = 1.56103969E-02; + COFD[13716] = -2.23220255E+01; + COFD[13717] = 5.57084101E+00; + COFD[13718] = -4.76303359E-01; + COFD[13719] = 1.93780175E-02; + COFD[13720] = -2.23066221E+01; + COFD[13721] = 5.53270040E+00; + COFD[13722] = -4.69077118E-01; + COFD[13723] = 1.89737487E-02; + COFD[13724] = -1.78836726E+01; + COFD[13725] = 4.42139452E+00; + COFD[13726] = -3.59567329E-01; + COFD[13727] = 1.56103969E-02; + COFD[13728] = -1.76450894E+01; + COFD[13729] = 4.27921269E+00; + COFD[13730] = -3.42096106E-01; + COFD[13731] = 1.48928971E-02; + COFD[13732] = -2.09862346E+01; + COFD[13733] = 5.33564377E+00; + COFD[13734] = -4.67334106E-01; + COFD[13735] = 1.98466314E-02; + COFD[13736] = -2.02845588E+01; + COFD[13737] = 5.11404952E+00; + COFD[13738] = -4.42391195E-01; + COFD[13739] = 1.89175245E-02; + COFD[13740] = -1.96821129E+01; + COFD[13741] = 4.88413521E+00; + COFD[13742] = -4.15095724E-01; + COFD[13743] = 1.78347632E-02; + COFD[13744] = -1.80208189E+01; + COFD[13745] = 4.27921269E+00; + COFD[13746] = -3.42096106E-01; + COFD[13747] = 1.48928971E-02; + COFD[13748] = -2.19724020E+01; + COFD[13749] = 5.56376800E+00; + COFD[13750] = -4.88663573E-01; + COFD[13751] = 2.04411803E-02; + COFD[13752] = -1.80308517E+01; + COFD[13753] = 4.27921269E+00; + COFD[13754] = -3.42096106E-01; + COFD[13755] = 1.48928971E-02; + COFD[13756] = -2.14263690E+01; + COFD[13757] = 5.41729376E+00; + COFD[13758] = -4.73400094E-01; + COFD[13759] = 1.99269715E-02; + COFD[13760] = -2.15783516E+01; + COFD[13761] = 5.43555019E+00; + COFD[13762] = -4.75149564E-01; + COFD[13763] = 1.99783073E-02; + COFD[13764] = -2.20718235E+01; + COFD[13765] = 5.59642965E+00; + COFD[13766] = -4.91577716E-01; + COFD[13767] = 2.05159582E-02; + COFD[13768] = -1.91118387E+01; + COFD[13769] = 4.68715685E+00; + COFD[13770] = -3.91979493E-01; + COFD[13771] = 1.69314004E-02; + COFD[13772] = -2.02328798E+01; + COFD[13773] = 5.12963391E+00; + COFD[13774] = -4.44146826E-01; + COFD[13775] = 1.89829640E-02; + COFD[13776] = -2.02692375E+01; + COFD[13777] = 5.14418672E+00; + COFD[13778] = -4.45631004E-01; + COFD[13779] = 1.90308403E-02; + COFD[13780] = -2.17944833E+01; + COFD[13781] = 5.21869603E+00; + COFD[13782] = -4.12084772E-01; + COFD[13783] = 1.58573035E-02; + COFD[13784] = -2.17994620E+01; + COFD[13785] = 5.21869603E+00; + COFD[13786] = -4.12084772E-01; + COFD[13787] = 1.58573035E-02; + COFD[13788] = -2.02434420E+01; + COFD[13789] = 5.14418672E+00; + COFD[13790] = -4.45631004E-01; + COFD[13791] = 1.90308403E-02; + COFD[13792] = -2.15702394E+01; + COFD[13793] = 5.16868516E+00; + COFD[13794] = -4.03721581E-01; + COFD[13795] = 1.54206640E-02; + COFD[13796] = -2.15802742E+01; + COFD[13797] = 5.16868516E+00; + COFD[13798] = -4.03721581E-01; + COFD[13799] = 1.54206640E-02; + COFD[13800] = -2.18233152E+01; + COFD[13801] = 5.57940140E+00; + COFD[13802] = -4.89964112E-01; + COFD[13803] = 2.04689539E-02; + COFD[13804] = -2.19873490E+01; + COFD[13805] = 5.39977369E+00; + COFD[13806] = -4.43340854E-01; + COFD[13807] = 1.75199613E-02; + COFD[13808] = -2.19619271E+01; + COFD[13809] = 5.57940140E+00; + COFD[13810] = -4.89964112E-01; + COFD[13811] = 2.04689539E-02; + COFD[13812] = -2.16946776E+01; + COFD[13813] = 5.21869603E+00; + COFD[13814] = -4.12084772E-01; + COFD[13815] = 1.58573035E-02; + COFD[13816] = -2.21242875E+01; + COFD[13817] = 5.60010742E+00; + COFD[13818] = -4.91597429E-01; + COFD[13819] = 2.04987718E-02; + COFD[13820] = -2.21343012E+01; + COFD[13821] = 5.60010742E+00; + COFD[13822] = -4.91597429E-01; + COFD[13823] = 2.04987718E-02; + COFD[13824] = -2.20342236E+01; + COFD[13825] = 5.61211028E+00; + COFD[13826] = -4.90893171E-01; + COFD[13827] = 2.03793118E-02; + COFD[13828] = -2.20656185E+01; + COFD[13829] = 5.34774760E+00; + COFD[13830] = -4.34239753E-01; + COFD[13831] = 1.70320676E-02; + COFD[13832] = -2.20597265E+01; + COFD[13833] = 5.34774760E+00; + COFD[13834] = -4.34239753E-01; + COFD[13835] = 1.70320676E-02; + COFD[13836] = -2.20225772E+01; + COFD[13837] = 5.61211028E+00; + COFD[13838] = -4.90893171E-01; + COFD[13839] = 2.03793118E-02; + COFD[13840] = -2.19873490E+01; + COFD[13841] = 5.39977369E+00; + COFD[13842] = -4.43340854E-01; + COFD[13843] = 1.75199613E-02; + COFD[13844] = -2.20850991E+01; + COFD[13845] = 5.24609974E+00; + COFD[13846] = -4.16866354E-01; + COFD[13847] = 1.61128051E-02; + COFD[13848] = -2.20884231E+01; + COFD[13849] = 5.24609974E+00; + COFD[13850] = -4.16866354E-01; + COFD[13851] = 1.61128051E-02; + COFD[13852] = -2.20174582E+01; + COFD[13853] = 5.24609974E+00; + COFD[13854] = -4.16866354E-01; + COFD[13855] = 1.61128051E-02; + COFD[13856] = -2.20713063E+01; + COFD[13857] = 5.34774760E+00; + COFD[13858] = -4.34239753E-01; + COFD[13859] = 1.70320676E-02; + COFD[13860] = -2.03116223E+01; + COFD[13861] = 5.16758304E+00; + COFD[13862] = -4.47606321E-01; + COFD[13863] = 1.90728318E-02; + COFD[13864] = -2.24854147E+01; + COFD[13865] = 5.58492389E+00; + COFD[13866] = -4.81921515E-01; + COFD[13867] = 1.97721229E-02; + COFD[13868] = -2.24797356E+01; + COFD[13869] = 5.58492389E+00; + COFD[13870] = -4.81921515E-01; + COFD[13871] = 1.97721229E-02; + COFD[13872] = -2.10841746E+01; + COFD[13873] = 4.90648437E+00; + COFD[13874] = -3.61491420E-01; + COFD[13875] = 1.32651723E-02; + COFD[13876] = -2.20456926E+01; + COFD[13877] = 5.56376800E+00; + COFD[13878] = -4.88663573E-01; + COFD[13879] = 2.04411803E-02; + COFD[13880] = -2.22176417E+01; + COFD[13881] = 5.21950983E+00; + COFD[13882] = -4.12223195E-01; + COFD[13883] = 1.58645894E-02; + COFD[13884] = -2.24797356E+01; + COFD[13885] = 5.58492389E+00; + COFD[13886] = -4.81921515E-01; + COFD[13887] = 1.97721229E-02; + COFD[13888] = -2.23318332E+01; + COFD[13889] = 5.58508387E+00; + COFD[13890] = -4.81385216E-01; + COFD[13891] = 1.97267369E-02; + COFD[13892] = -2.23512008E+01; + COFD[13893] = 5.35011565E+00; + COFD[13894] = -4.34645805E-01; + COFD[13895] = 1.70535925E-02; + COFD[13896] = -2.24079630E+01; + COFD[13897] = 5.35011565E+00; + COFD[13898] = -4.34645805E-01; + COFD[13899] = 1.70535925E-02; + COFD[13900] = -2.22942449E+01; + COFD[13901] = 5.27305518E+00; + COFD[13902] = -4.21585361E-01; + COFD[13903] = 1.63656191E-02; + COFD[13904] = -2.23145096E+01; + COFD[13905] = 5.26163797E+00; + COFD[13906] = -4.19597053E-01; + COFD[13907] = 1.62593107E-02; + COFD[13908] = -1.30478396E+01; + COFD[13909] = 2.76518644E+00; + COFD[13910] = -1.48906040E-01; + COFD[13911] = 6.65311302E-03; + COFD[13912] = -2.03517339E+01; + COFD[13913] = 5.22722410E+00; + COFD[13914] = -4.13553162E-01; + COFD[13915] = 1.59351826E-02; + COFD[13916] = -1.71356817E+01; + COFD[13917] = 3.81135305E+00; + COFD[13918] = -1.92248030E-01; + COFD[13919] = 4.87230077E-03; + COFD[13920] = -2.17785037E+01; + COFD[13921] = 5.51072511E+00; + COFD[13922] = -4.64832238E-01; + COFD[13923] = 1.87339578E-02; + COFD[13924] = -1.74707688E+01; + COFD[13925] = 3.24820666E+00; + COFD[13926] = -1.08560561E-01; + COFD[13927] = 8.95882277E-04; + COFD[13928] = -1.64911641E+01; + COFD[13929] = 2.74071039E+00; + COFD[13930] = -3.44262084E-02; + COFD[13931] = -2.62800134E-03; + COFD[13932] = -1.79078464E+01; + COFD[13933] = 3.27337027E+00; + COFD[13934] = -1.11579785E-01; + COFD[13935] = 9.62553317E-04; + COFD[13936] = -2.07932975E+01; + COFD[13937] = 5.18224032E+00; + COFD[13938] = -4.49268283E-01; + COFD[13939] = 1.91352661E-02; + COFD[13940] = -2.16165733E+01; + COFD[13941] = 5.41203487E+00; + COFD[13942] = -4.73231741E-01; + COFD[13943] = 1.99403985E-02; + COFD[13944] = -1.11868787E+01; + COFD[13945] = 2.22369572E-01; + COFD[13946] = 3.26438190E-01; + COFD[13947] = -1.94831111E-02; + COFD[13948] = -1.38158207E+01; + COFD[13949] = 1.39019296E+00; + COFD[13950] = 1.61345723E-01; + COFD[13951] = -1.18488149E-02; + COFD[13952] = -1.84141453E+01; + COFD[13953] = 3.68357510E+00; + COFD[13954] = -1.76208315E-01; + COFD[13955] = 4.23338288E-03; + COFD[13956] = -2.04654165E+01; + COFD[13957] = 5.22230383E+00; + COFD[13958] = -4.53943432E-01; + COFD[13959] = 1.93173801E-02; + COFD[13960] = -2.18853561E+01; + COFD[13961] = 5.13396142E+00; + COFD[13962] = -4.00940621E-01; + COFD[13963] = 1.53687725E-02; + COFD[13964] = -2.07757546E+01; + COFD[13965] = 4.56472676E+00; + COFD[13966] = -3.12829184E-01; + COFD[13967] = 1.10051786E-02; + COFD[13968] = -1.92900611E+01; + COFD[13969] = 4.84226417E+00; + COFD[13970] = -4.10095110E-01; + COFD[13971] = 1.76354623E-02; + COFD[13972] = -1.90622282E+01; + COFD[13973] = 4.71544617E+00; + COFD[13974] = -3.95218783E-01; + COFD[13975] = 1.70541876E-02; + COFD[13976] = -2.19213548E+01; + COFD[13977] = 5.30132718E+00; + COFD[13978] = -4.28371441E-01; + COFD[13979] = 1.68039340E-02; + COFD[13980] = -2.13686066E+01; + COFD[13981] = 5.35983302E+00; + COFD[13982] = -4.65465610E-01; + COFD[13983] = 1.95633614E-02; + COFD[13984] = -2.11311363E+01; + COFD[13985] = 5.29519642E+00; + COFD[13986] = -4.62567040E-01; + COFD[13987] = 1.96584652E-02; + COFD[13988] = -1.94704438E+01; + COFD[13989] = 4.71544617E+00; + COFD[13990] = -3.95218783E-01; + COFD[13991] = 1.70541876E-02; + COFD[13992] = -2.25676121E+01; + COFD[13993] = 5.58001413E+00; + COFD[13994] = -4.78183172E-01; + COFD[13995] = 1.94871235E-02; + COFD[13996] = -1.94826974E+01; + COFD[13997] = 4.71544617E+00; + COFD[13998] = -3.95218783E-01; + COFD[13999] = 1.70541876E-02; + COFD[14000] = -2.23572298E+01; + COFD[14001] = 5.59211354E+00; + COFD[14002] = -4.85743878E-01; + COFD[14003] = 2.00538461E-02; + COFD[14004] = -2.25474194E+01; + COFD[14005] = 5.58468547E+00; + COFD[14006] = -4.79916168E-01; + COFD[14007] = 1.96069234E-02; + COFD[14008] = -2.24861259E+01; + COFD[14009] = 5.49889357E+00; + COFD[14010] = -4.61747991E-01; + COFD[14011] = 1.85387001E-02; + COFD[14012] = -2.08375623E+01; + COFD[14013] = 5.19389295E+00; + COFD[14014] = -4.50624734E-01; + COFD[14015] = 1.91879604E-02; + COFD[14016] = -2.17119679E+01; + COFD[14017] = 5.52476751E+00; + COFD[14018] = -4.84924688E-01; + COFD[14019] = 2.03313200E-02; + COFD[14020] = -2.13848835E+01; + COFD[14021] = 5.42586215E+00; + COFD[14022] = -4.74018491E-01; + COFD[14023] = 1.99341267E-02; + COFD[14024] = -2.07196972E+01; + COFD[14025] = 4.50717028E+00; + COFD[14026] = -2.98347915E-01; + COFD[14027] = 1.00843213E-02; + COFD[14028] = -2.07261897E+01; + COFD[14029] = 4.50717028E+00; + COFD[14030] = -2.98347915E-01; + COFD[14031] = 1.00843213E-02; + COFD[14032] = -2.13558091E+01; + COFD[14033] = 5.42586215E+00; + COFD[14034] = -4.74018491E-01; + COFD[14035] = 1.99341267E-02; + COFD[14036] = -2.03761905E+01; + COFD[14037] = 4.42052429E+00; + COFD[14038] = -2.84918346E-01; + COFD[14039] = 9.41699476E-03; + COFD[14040] = -2.03884462E+01; + COFD[14041] = 4.42052429E+00; + COFD[14042] = -2.84918346E-01; + COFD[14043] = 9.41699476E-03; + COFD[14044] = -2.23164765E+01; + COFD[14045] = 5.56206434E+00; + COFD[14046] = -4.74660059E-01; + COFD[14047] = 1.92865159E-02; + COFD[14048] = -1.96644017E+01; + COFD[14049] = 4.10243990E+00; + COFD[14050] = -2.41017885E-01; + COFD[14051] = 7.43578670E-03; + COFD[14052] = -2.24903820E+01; + COFD[14053] = 5.56206434E+00; + COFD[14054] = -4.74660059E-01; + COFD[14055] = 1.92865159E-02; + COFD[14056] = -2.05932814E+01; + COFD[14057] = 4.50717028E+00; + COFD[14058] = -2.98347915E-01; + COFD[14059] = 1.00843213E-02; + COFD[14060] = -2.24931512E+01; + COFD[14061] = 5.53283133E+00; + COFD[14062] = -4.69102080E-01; + COFD[14063] = 1.89751498E-02; + COFD[14064] = -2.25053835E+01; + COFD[14065] = 5.53283133E+00; + COFD[14066] = -4.69102080E-01; + COFD[14067] = 1.89751498E-02; + COFD[14068] = -2.23039387E+01; + COFD[14069] = 5.49729386E+00; + COFD[14070] = -4.61345729E-01; + COFD[14071] = 1.85136397E-02; + COFD[14072] = -2.12063967E+01; + COFD[14073] = 4.73295595E+00; + COFD[14074] = -3.33968375E-01; + COFD[14075] = 1.18752387E-02; + COFD[14076] = -2.11988334E+01; + COFD[14077] = 4.73295595E+00; + COFD[14078] = -3.33968375E-01; + COFD[14079] = 1.18752387E-02; + COFD[14080] = -2.22899069E+01; + COFD[14081] = 5.49729386E+00; + COFD[14082] = -4.61345729E-01; + COFD[14083] = 1.85136397E-02; + COFD[14084] = -1.96644017E+01; + COFD[14085] = 4.10243990E+00; + COFD[14086] = -2.41017885E-01; + COFD[14087] = 7.43578670E-03; + COFD[14088] = -2.10923279E+01; + COFD[14089] = 4.56636018E+00; + COFD[14090] = -3.07561072E-01; + COFD[14091] = 1.05433365E-02; + COFD[14092] = -2.10968264E+01; + COFD[14093] = 4.56636018E+00; + COFD[14094] = -3.07561072E-01; + COFD[14095] = 1.05433365E-02; + COFD[14096] = -2.10029134E+01; + COFD[14097] = 4.56636018E+00; + COFD[14098] = -3.07561072E-01; + COFD[14099] = 1.05433365E-02; + COFD[14100] = -2.12137220E+01; + COFD[14101] = 4.73295595E+00; + COFD[14102] = -3.33968375E-01; + COFD[14103] = 1.18752387E-02; + COFD[14104] = -2.15804738E+01; + COFD[14105] = 5.47705133E+00; + COFD[14106] = -4.79798142E-01; + COFD[14107] = 2.01510569E-02; + COFD[14108] = -2.25432933E+01; + COFD[14109] = 5.36894095E+00; + COFD[14110] = -4.37867275E-01; + COFD[14111] = 1.72241757E-02; + COFD[14112] = -2.25359780E+01; + COFD[14113] = 5.36894095E+00; + COFD[14114] = -4.37867275E-01; + COFD[14115] = 1.72241757E-02; + COFD[14116] = -1.95027489E+01; + COFD[14117] = 3.99776874E+00; + COFD[14118] = -2.20687343E-01; + COFD[14119] = 6.26780254E-03; + COFD[14120] = -2.26643219E+01; + COFD[14121] = 5.58001413E+00; + COFD[14122] = -4.78183172E-01; + COFD[14123] = 1.94871235E-02; + COFD[14124] = -2.02924101E+01; + COFD[14125] = 4.12622036E+00; + COFD[14126] = -2.43975544E-01; + COFD[14127] = 7.54839649E-03; + COFD[14128] = -2.25359780E+01; + COFD[14129] = 5.36894095E+00; + COFD[14130] = -4.37867275E-01; + COFD[14131] = 1.72241757E-02; + COFD[14132] = -2.23512008E+01; + COFD[14133] = 5.35011565E+00; + COFD[14134] = -4.34645805E-01; + COFD[14135] = 1.70535925E-02; + COFD[14136] = -1.97669037E+01; + COFD[14137] = 3.90090775E+00; + COFD[14138] = -2.09254880E-01; + COFD[14139] = 5.85003609E-03; + COFD[14140] = -1.98478131E+01; + COFD[14141] = 3.90090775E+00; + COFD[14142] = -2.09254880E-01; + COFD[14143] = 5.85003609E-03; + COFD[14144] = -2.13569174E+01; + COFD[14145] = 4.61441661E+00; + COFD[14146] = -3.15186948E-01; + COFD[14147] = 1.09277560E-02; + COFD[14148] = -1.98647495E+01; + COFD[14149] = 3.90078450E+00; + COFD[14150] = -2.10088158E-01; + COFD[14151] = 5.91081482E-03; + COFD[14152] = -1.30554585E+01; + COFD[14153] = 2.76518644E+00; + COFD[14154] = -1.48906040E-01; + COFD[14155] = 6.65311302E-03; + COFD[14156] = -2.03556557E+01; + COFD[14157] = 5.22722410E+00; + COFD[14158] = -4.13553162E-01; + COFD[14159] = 1.59351826E-02; + COFD[14160] = -1.71376648E+01; + COFD[14161] = 3.81135305E+00; + COFD[14162] = -1.92248030E-01; + COFD[14163] = 4.87230077E-03; + COFD[14164] = -2.18054600E+01; + COFD[14165] = 5.51072511E+00; + COFD[14166] = -4.64832238E-01; + COFD[14167] = 1.87339578E-02; + COFD[14168] = -1.74991499E+01; + COFD[14169] = 3.24820666E+00; + COFD[14170] = -1.08560561E-01; + COFD[14171] = 8.95882277E-04; + COFD[14172] = -1.65209429E+01; + COFD[14173] = 2.74071039E+00; + COFD[14174] = -3.44262084E-02; + COFD[14175] = -2.62800134E-03; + COFD[14176] = -1.79546102E+01; + COFD[14177] = 3.27337027E+00; + COFD[14178] = -1.11579785E-01; + COFD[14179] = 9.62553317E-04; + COFD[14180] = -2.08356359E+01; + COFD[14181] = 5.18224032E+00; + COFD[14182] = -4.49268283E-01; + COFD[14183] = 1.91352661E-02; + COFD[14184] = -2.16713526E+01; + COFD[14185] = 5.41203487E+00; + COFD[14186] = -4.73231741E-01; + COFD[14187] = 1.99403985E-02; + COFD[14188] = -1.12357726E+01; + COFD[14189] = 2.22369572E-01; + COFD[14190] = 3.26438190E-01; + COFD[14191] = -1.94831111E-02; + COFD[14192] = -1.38636583E+01; + COFD[14193] = 1.39019296E+00; + COFD[14194] = 1.61345723E-01; + COFD[14195] = -1.18488149E-02; + COFD[14196] = -1.84425599E+01; + COFD[14197] = 3.68357510E+00; + COFD[14198] = -1.76208315E-01; + COFD[14199] = 4.23338288E-03; + COFD[14200] = -2.04924070E+01; + COFD[14201] = 5.22230383E+00; + COFD[14202] = -4.53943432E-01; + COFD[14203] = 1.93173801E-02; + COFD[14204] = -2.19456061E+01; + COFD[14205] = 5.13396142E+00; + COFD[14206] = -4.00940621E-01; + COFD[14207] = 1.53687725E-02; + COFD[14208] = -2.08368681E+01; + COFD[14209] = 4.56472676E+00; + COFD[14210] = -3.12829184E-01; + COFD[14211] = 1.10051786E-02; + COFD[14212] = -1.93155998E+01; + COFD[14213] = 4.84226417E+00; + COFD[14214] = -4.10095110E-01; + COFD[14215] = 1.76354623E-02; + COFD[14216] = -1.90862867E+01; + COFD[14217] = 4.71544617E+00; + COFD[14218] = -3.95218783E-01; + COFD[14219] = 1.70541876E-02; + COFD[14220] = -2.19670528E+01; + COFD[14221] = 5.30132718E+00; + COFD[14222] = -4.28371441E-01; + COFD[14223] = 1.68039340E-02; + COFD[14224] = -2.14131947E+01; + COFD[14225] = 5.35983302E+00; + COFD[14226] = -4.65465610E-01; + COFD[14227] = 1.95633614E-02; + COFD[14228] = -2.11779258E+01; + COFD[14229] = 5.29519642E+00; + COFD[14230] = -4.62567040E-01; + COFD[14231] = 1.96584652E-02; + COFD[14232] = -1.95139301E+01; + COFD[14233] = 4.71544617E+00; + COFD[14234] = -3.95218783E-01; + COFD[14235] = 1.70541876E-02; + COFD[14236] = -2.26261173E+01; + COFD[14237] = 5.58001413E+00; + COFD[14238] = -4.78183172E-01; + COFD[14239] = 1.94871235E-02; + COFD[14240] = -1.95273121E+01; + COFD[14241] = 4.71544617E+00; + COFD[14242] = -3.95218783E-01; + COFD[14243] = 1.70541876E-02; + COFD[14244] = -2.24029540E+01; + COFD[14245] = 5.59211354E+00; + COFD[14246] = -4.85743878E-01; + COFD[14247] = 2.00538461E-02; + COFD[14248] = -2.25942347E+01; + COFD[14249] = 5.58468547E+00; + COFD[14250] = -4.79916168E-01; + COFD[14251] = 1.96069234E-02; + COFD[14252] = -2.25446275E+01; + COFD[14253] = 5.49889357E+00; + COFD[14254] = -4.61747991E-01; + COFD[14255] = 1.85387001E-02; + COFD[14256] = -2.08798961E+01; + COFD[14257] = 5.19389295E+00; + COFD[14258] = -4.50624734E-01; + COFD[14259] = 1.91879604E-02; + COFD[14260] = -2.17389869E+01; + COFD[14261] = 5.52476751E+00; + COFD[14262] = -4.84924688E-01; + COFD[14263] = 2.03313200E-02; + COFD[14264] = -2.14104513E+01; + COFD[14265] = 5.42586215E+00; + COFD[14266] = -4.74018491E-01; + COFD[14267] = 1.99341267E-02; + COFD[14268] = -2.07808277E+01; + COFD[14269] = 4.50717028E+00; + COFD[14270] = -2.98347915E-01; + COFD[14271] = 1.00843213E-02; + COFD[14272] = -2.07881708E+01; + COFD[14273] = 4.50717028E+00; + COFD[14274] = -2.98347915E-01; + COFD[14275] = 1.00843213E-02; + COFD[14276] = -2.13798972E+01; + COFD[14277] = 5.42586215E+00; + COFD[14278] = -4.74018491E-01; + COFD[14279] = 1.99341267E-02; + COFD[14280] = -2.04196723E+01; + COFD[14281] = 4.42052429E+00; + COFD[14282] = -2.84918346E-01; + COFD[14283] = 9.41699476E-03; + COFD[14284] = -2.04330565E+01; + COFD[14285] = 4.42052429E+00; + COFD[14286] = -2.84918346E-01; + COFD[14287] = 9.41699476E-03; + COFD[14288] = -2.23588608E+01; + COFD[14289] = 5.56206434E+00; + COFD[14290] = -4.74660059E-01; + COFD[14291] = 1.92865159E-02; + COFD[14292] = -1.97101215E+01; + COFD[14293] = 4.10243990E+00; + COFD[14294] = -2.41017885E-01; + COFD[14295] = 7.43578670E-03; + COFD[14296] = -2.25515126E+01; + COFD[14297] = 5.56206434E+00; + COFD[14298] = -4.74660059E-01; + COFD[14299] = 1.92865159E-02; + COFD[14300] = -2.06400924E+01; + COFD[14301] = 4.50717028E+00; + COFD[14302] = -2.98347915E-01; + COFD[14303] = 1.00843213E-02; + COFD[14304] = -2.25366826E+01; + COFD[14305] = 5.53283133E+00; + COFD[14306] = -4.69102080E-01; + COFD[14307] = 1.89751498E-02; + COFD[14308] = -2.25500426E+01; + COFD[14309] = 5.53283133E+00; + COFD[14310] = -4.69102080E-01; + COFD[14311] = 1.89751498E-02; + COFD[14312] = -2.23451559E+01; + COFD[14313] = 5.49729386E+00; + COFD[14314] = -4.61345729E-01; + COFD[14315] = 1.85136397E-02; + COFD[14316] = -2.12640349E+01; + COFD[14317] = 4.73295595E+00; + COFD[14318] = -3.33968375E-01; + COFD[14319] = 1.18752387E-02; + COFD[14320] = -2.12555554E+01; + COFD[14321] = 4.73295595E+00; + COFD[14322] = -3.33968375E-01; + COFD[14323] = 1.18752387E-02; + COFD[14324] = -2.23299365E+01; + COFD[14325] = 5.49729386E+00; + COFD[14326] = -4.61345729E-01; + COFD[14327] = 1.85136397E-02; + COFD[14328] = -1.97101215E+01; + COFD[14329] = 4.10243990E+00; + COFD[14330] = -2.41017885E-01; + COFD[14331] = 7.43578670E-03; + COFD[14332] = -2.11642698E+01; + COFD[14333] = 4.56636018E+00; + COFD[14334] = -3.07561072E-01; + COFD[14335] = 1.05433365E-02; + COFD[14336] = -2.11694682E+01; + COFD[14337] = 4.56636018E+00; + COFD[14338] = -3.07561072E-01; + COFD[14339] = 1.05433365E-02; + COFD[14340] = -2.10623430E+01; + COFD[14341] = 4.56636018E+00; + COFD[14342] = -3.07561072E-01; + COFD[14343] = 1.05433365E-02; + COFD[14344] = -2.12722628E+01; + COFD[14345] = 4.73295595E+00; + COFD[14346] = -3.33968375E-01; + COFD[14347] = 1.18752387E-02; + COFD[14348] = -2.16362653E+01; + COFD[14349] = 5.47705133E+00; + COFD[14350] = -4.79798142E-01; + COFD[14351] = 2.01510569E-02; + COFD[14352] = -2.26018731E+01; + COFD[14353] = 5.36894095E+00; + COFD[14354] = -4.37867275E-01; + COFD[14355] = 1.72241757E-02; + COFD[14356] = -2.25936560E+01; + COFD[14357] = 5.36894095E+00; + COFD[14358] = -4.37867275E-01; + COFD[14359] = 1.72241757E-02; + COFD[14360] = -1.95451102E+01; + COFD[14361] = 3.99776874E+00; + COFD[14362] = -2.20687343E-01; + COFD[14363] = 6.26780254E-03; + COFD[14364] = -2.27362499E+01; + COFD[14365] = 5.58001413E+00; + COFD[14366] = -4.78183172E-01; + COFD[14367] = 1.94871235E-02; + COFD[14368] = -2.03733195E+01; + COFD[14369] = 4.12622036E+00; + COFD[14370] = -2.43975544E-01; + COFD[14371] = 7.54839649E-03; + COFD[14372] = -2.25936560E+01; + COFD[14373] = 5.36894095E+00; + COFD[14374] = -4.37867275E-01; + COFD[14375] = 1.72241757E-02; + COFD[14376] = -2.24079630E+01; + COFD[14377] = 5.35011565E+00; + COFD[14378] = -4.34645805E-01; + COFD[14379] = 1.70535925E-02; + COFD[14380] = -1.98478131E+01; + COFD[14381] = 3.90090775E+00; + COFD[14382] = -2.09254880E-01; + COFD[14383] = 5.85003609E-03; + COFD[14384] = -1.99443915E+01; + COFD[14385] = 3.90090775E+00; + COFD[14386] = -2.09254880E-01; + COFD[14387] = 5.85003609E-03; + COFD[14388] = -2.14366332E+01; + COFD[14389] = 4.61441661E+00; + COFD[14390] = -3.15186948E-01; + COFD[14391] = 1.09277560E-02; + COFD[14392] = -1.99536943E+01; + COFD[14393] = 3.90078450E+00; + COFD[14394] = -2.10088158E-01; + COFD[14395] = 5.91081482E-03; + COFD[14396] = -1.30987520E+01; + COFD[14397] = 2.75330586E+00; + COFD[14398] = -1.47389847E-01; + COFD[14399] = 6.58862207E-03; + COFD[14400] = -2.05310374E+01; + COFD[14401] = 5.28675928E+00; + COFD[14402] = -4.23933836E-01; + COFD[14403] = 1.64901632E-02; + COFD[14404] = -1.75612059E+01; + COFD[14405] = 3.97588276E+00; + COFD[14406] = -2.17405083E-01; + COFD[14407] = 6.10835268E-03; + COFD[14408] = -2.18815055E+01; + COFD[14409] = 5.52796246E+00; + COFD[14410] = -4.68169997E-01; + COFD[14411] = 1.89227295E-02; + COFD[14412] = -1.94542700E+01; + COFD[14413] = 4.15425346E+00; + COFD[14414] = -2.44286952E-01; + COFD[14415] = 7.41908815E-03; + COFD[14416] = -1.81510745E+01; + COFD[14417] = 3.46814688E+00; + COFD[14418] = -1.40514594E-01; + COFD[14419] = 2.35456074E-03; + COFD[14420] = -1.79371884E+01; + COFD[14421] = 3.25061457E+00; + COFD[14422] = -1.08204192E-01; + COFD[14423] = 8.00158272E-04; + COFD[14424] = -2.07628446E+01; + COFD[14425] = 5.15214074E+00; + COFD[14426] = -4.46265380E-01; + COFD[14427] = 1.90419378E-02; + COFD[14428] = -2.16318148E+01; + COFD[14429] = 5.39854443E+00; + COFD[14430] = -4.72314754E-01; + COFD[14431] = 1.99340714E-02; + COFD[14432] = -1.10949720E+01; + COFD[14433] = 1.25611000E-01; + COFD[14434] = 3.43652080E-01; + COFD[14435] = -2.04613565E-02; + COFD[14436] = -1.47623375E+01; + COFD[14437] = 1.77556770E+00; + COFD[14438] = 1.07800518E-01; + COFD[14439] = -9.47663240E-03; + COFD[14440] = -1.99686938E+01; + COFD[14441] = 4.36204047E+00; + COFD[14442] = -2.75927515E-01; + COFD[14443] = 8.97255021E-03; + COFD[14444] = -1.96320923E+01; + COFD[14445] = 4.92289016E+00; + COFD[14446] = -4.19874770E-01; + COFD[14447] = 1.80321474E-02; + COFD[14448] = -2.20870397E+01; + COFD[14449] = 5.16733860E+00; + COFD[14450] = -4.03496585E-01; + COFD[14451] = 1.54089165E-02; + COFD[14452] = -2.19717806E+01; + COFD[14453] = 5.08579467E+00; + COFD[14454] = -3.90072463E-01; + COFD[14455] = 1.47144360E-02; + COFD[14456] = -1.96052938E+01; + COFD[14457] = 4.92289016E+00; + COFD[14458] = -4.19874770E-01; + COFD[14459] = 1.80321474E-02; + COFD[14460] = -1.93300072E+01; + COFD[14461] = 4.78015594E+00; + COFD[14462] = -4.02894802E-01; + COFD[14463] = 1.73579202E-02; + COFD[14464] = -2.22591240E+01; + COFD[14465] = 5.60394688E+00; + COFD[14466] = -4.91220672E-01; + COFD[14467] = 2.04477347E-02; + COFD[14468] = -2.17071751E+01; + COFD[14469] = 5.45484761E+00; + COFD[14470] = -4.77340385E-01; + COFD[14471] = 2.00611190E-02; + COFD[14472] = -2.13902569E+01; + COFD[14473] = 5.35460336E+00; + COFD[14474] = -4.69165187E-01; + COFD[14475] = 1.99007637E-02; + COFD[14476] = -1.97317082E+01; + COFD[14477] = 4.78015594E+00; + COFD[14478] = -4.02894802E-01; + COFD[14479] = 1.73579202E-02; + COFD[14480] = -2.25953690E+01; + COFD[14481] = 5.53894886E+00; + COFD[14482] = -4.70265379E-01; + COFD[14483] = 1.90403601E-02; + COFD[14484] = -1.97438670E+01; + COFD[14485] = 4.78015594E+00; + COFD[14486] = -4.02894802E-01; + COFD[14487] = 1.73579202E-02; + COFD[14488] = -2.24640130E+01; + COFD[14489] = 5.58407780E+00; + COFD[14490] = -4.82396234E-01; + COFD[14491] = 1.98159483E-02; + COFD[14492] = -2.25726737E+01; + COFD[14493] = 5.58488084E+00; + COFD[14494] = -4.81544316E-01; + COFD[14495] = 1.97409826E-02; + COFD[14496] = -2.25455232E+01; + COFD[14497] = 5.50497866E+00; + COFD[14498] = -4.63542914E-01; + COFD[14499] = 1.86562338E-02; + COFD[14500] = -2.07772206E+01; + COFD[14501] = 5.15349215E+00; + COFD[14502] = -4.46370204E-01; + COFD[14503] = 1.90435756E-02; + COFD[14504] = -2.16166331E+01; + COFD[14505] = 5.47241072E+00; + COFD[14506] = -4.79282681E-01; + COFD[14507] = 2.01321048E-02; + COFD[14508] = -2.16681781E+01; + COFD[14509] = 5.49424988E+00; + COFD[14510] = -4.81693878E-01; + COFD[14511] = 2.02200205E-02; + COFD[14512] = -2.04951624E+01; + COFD[14513] = 4.35736390E+00; + COFD[14514] = -2.75209007E-01; + COFD[14515] = 8.93706208E-03; + COFD[14516] = -2.05015862E+01; + COFD[14517] = 4.35736390E+00; + COFD[14518] = -2.75209007E-01; + COFD[14519] = 8.93706208E-03; + COFD[14520] = -2.16392330E+01; + COFD[14521] = 5.49424988E+00; + COFD[14522] = -4.81693878E-01; + COFD[14523] = 2.02200205E-02; + COFD[14524] = -2.01339021E+01; + COFD[14525] = 4.26288736E+00; + COFD[14526] = -2.60750547E-01; + COFD[14527] = 8.22517339E-03; + COFD[14528] = -2.01460631E+01; + COFD[14529] = 4.26288736E+00; + COFD[14530] = -2.60750547E-01; + COFD[14531] = 8.22517339E-03; + COFD[14532] = -2.23453726E+01; + COFD[14533] = 5.51955083E+00; + COFD[14534] = -4.66538424E-01; + COFD[14535] = 1.88304070E-02; + COFD[14536] = -2.10615193E+01; + COFD[14537] = 4.70949316E+00; + COFD[14538] = -3.30249025E-01; + COFD[14539] = 1.16875502E-02; + COFD[14540] = -2.25177314E+01; + COFD[14541] = 5.51955083E+00; + COFD[14542] = -4.66538424E-01; + COFD[14543] = 1.88304070E-02; + COFD[14544] = -2.03699224E+01; + COFD[14545] = 4.35736390E+00; + COFD[14546] = -2.75209007E-01; + COFD[14547] = 8.93706208E-03; + COFD[14548] = -2.25413437E+01; + COFD[14549] = 5.50120512E+00; + COFD[14550] = -4.62443198E-01; + COFD[14551] = 1.85843565E-02; + COFD[14552] = -2.25534814E+01; + COFD[14553] = 5.50120512E+00; + COFD[14554] = -4.62443198E-01; + COFD[14555] = 1.85843565E-02; + COFD[14556] = -2.23173615E+01; + COFD[14557] = 5.44800619E+00; + COFD[14558] = -4.52164378E-01; + COFD[14559] = 1.80044871E-02; + COFD[14560] = -2.10453890E+01; + COFD[14561] = 4.61069484E+00; + COFD[14562] = -3.14591604E-01; + COFD[14563] = 1.08975606E-02; + COFD[14564] = -2.10379004E+01; + COFD[14565] = 4.61069484E+00; + COFD[14566] = -3.14591604E-01; + COFD[14567] = 1.08975606E-02; + COFD[14568] = -2.23034301E+01; + COFD[14569] = 5.44800619E+00; + COFD[14570] = -4.52164378E-01; + COFD[14571] = 1.80044871E-02; + COFD[14572] = -2.10615193E+01; + COFD[14573] = 4.70949316E+00; + COFD[14574] = -3.30249025E-01; + COFD[14575] = 1.16875502E-02; + COFD[14576] = -2.08791136E+01; + COFD[14577] = 4.42456061E+00; + COFD[14578] = -2.85539178E-01; + COFD[14579] = 9.44771094E-03; + COFD[14580] = -2.08835569E+01; + COFD[14581] = 4.42456061E+00; + COFD[14582] = -2.85539178E-01; + COFD[14583] = 9.44771094E-03; + COFD[14584] = -2.07907008E+01; + COFD[14585] = 4.42456061E+00; + COFD[14586] = -2.85539178E-01; + COFD[14587] = 9.44771094E-03; + COFD[14588] = -2.10526409E+01; + COFD[14589] = 4.61069484E+00; + COFD[14590] = -3.14591604E-01; + COFD[14591] = 1.08975606E-02; + COFD[14592] = -2.18525332E+01; + COFD[14593] = 5.53513646E+00; + COFD[14594] = -4.85947489E-01; + COFD[14595] = 2.03628860E-02; + COFD[14596] = -2.24851039E+01; + COFD[14597] = 5.29384719E+00; + COFD[14598] = -4.25106216E-01; + COFD[14599] = 1.65511098E-02; + COFD[14600] = -2.24778620E+01; + COFD[14601] = 5.29384719E+00; + COFD[14602] = -4.25106216E-01; + COFD[14603] = 1.65511098E-02; + COFD[14604] = -1.92505585E+01; + COFD[14605] = 3.83654158E+00; + COFD[14606] = -1.96119996E-01; + COFD[14607] = 5.06312440E-03; + COFD[14608] = -2.26910031E+01; + COFD[14609] = 5.53894886E+00; + COFD[14610] = -4.70265379E-01; + COFD[14611] = 1.90403601E-02; + COFD[14612] = -2.09223216E+01; + COFD[14613] = 4.35911772E+00; + COFD[14614] = -2.75478443E-01; + COFD[14615] = 8.95036919E-03; + COFD[14616] = -2.24778620E+01; + COFD[14617] = 5.29384719E+00; + COFD[14618] = -4.25106216E-01; + COFD[14619] = 1.65511098E-02; + COFD[14620] = -2.22942449E+01; + COFD[14621] = 5.27305518E+00; + COFD[14622] = -4.21585361E-01; + COFD[14623] = 1.63656191E-02; + COFD[14624] = -2.13569174E+01; + COFD[14625] = 4.61441661E+00; + COFD[14626] = -3.15186948E-01; + COFD[14627] = 1.09277560E-02; + COFD[14628] = -2.14366332E+01; + COFD[14629] = 4.61441661E+00; + COFD[14630] = -3.15186948E-01; + COFD[14631] = 1.09277560E-02; + COFD[14632] = -2.11679589E+01; + COFD[14633] = 4.48502987E+00; + COFD[14634] = -2.94903567E-01; + COFD[14635] = 9.91273361E-03; + COFD[14636] = -2.11734975E+01; + COFD[14637] = 4.46168783E+00; + COFD[14638] = -2.91273122E-01; + COFD[14639] = 9.73198364E-03; + COFD[14640] = -1.32180302E+01; + COFD[14641] = 2.79239515E+00; + COFD[14642] = -1.52359257E-01; + COFD[14643] = 6.79914297E-03; + COFD[14644] = -2.03636092E+01; + COFD[14645] = 5.17529186E+00; + COFD[14646] = -4.04825963E-01; + COFD[14647] = 1.54783416E-02; + COFD[14648] = -1.70543045E+01; + COFD[14649] = 3.71985043E+00; + COFD[14650] = -1.78245909E-01; + COFD[14651] = 4.18445449E-03; + COFD[14652] = -2.18938661E+01; + COFD[14653] = 5.49625354E+00; + COFD[14654] = -4.61090026E-01; + COFD[14655] = 1.84978261E-02; + COFD[14656] = -1.75824558E+01; + COFD[14657] = 3.27558751E+00; + COFD[14658] = -1.14957689E-01; + COFD[14659] = 1.26656220E-03; + COFD[14660] = -1.64944060E+01; + COFD[14661] = 2.71124427E+00; + COFD[14662] = -3.15902016E-02; + COFD[14663] = -2.72934481E-03; + COFD[14664] = -1.76203770E+01; + COFD[14665] = 3.08619445E+00; + COFD[14666] = -8.39256672E-02; + COFD[14667] = -3.61771216E-04; + COFD[14668] = -2.10425581E+01; + COFD[14669] = 5.23195488E+00; + COFD[14670] = -4.55064093E-01; + COFD[14671] = 1.93607706E-02; + COFD[14672] = -2.18137490E+01; + COFD[14673] = 5.43442249E+00; + COFD[14674] = -4.75017237E-01; + COFD[14675] = 1.99731076E-02; + COFD[14676] = -1.07900587E+01; + COFD[14677] = -2.87279355E-03; + COFD[14678] = 3.58525099E-01; + COFD[14679] = -2.09834817E-02; + COFD[14680] = -1.36330826E+01; + COFD[14681] = 1.26970952E+00; + COFD[14682] = 1.77713391E-01; + COFD[14683] = -1.25986521E-02; + COFD[14684] = -1.84972143E+01; + COFD[14685] = 3.68178448E+00; + COFD[14686] = -1.76757584E-01; + COFD[14687] = 4.27810445E-03; + COFD[14688] = -2.04785571E+01; + COFD[14689] = 5.19217244E+00; + COFD[14690] = -4.50423011E-01; + COFD[14691] = 1.91800558E-02; + COFD[14692] = -2.18815007E+01; + COFD[14693] = 5.05890067E+00; + COFD[14694] = -3.87934764E-01; + COFD[14695] = 1.46758138E-02; + COFD[14696] = -2.08839628E+01; + COFD[14697] = 4.56054232E+00; + COFD[14698] = -3.12104814E-01; + COFD[14699] = 1.09622314E-02; + COFD[14700] = -1.96588309E+01; + COFD[14701] = 4.93487070E+00; + COFD[14702] = -4.21288847E-01; + COFD[14703] = 1.80877783E-02; + COFD[14704] = -1.93763064E+01; + COFD[14705] = 4.78978529E+00; + COFD[14706] = -4.04005463E-01; + COFD[14707] = 1.74004587E-02; + COFD[14708] = -2.18141602E+01; + COFD[14709] = 5.25099832E+00; + COFD[14710] = -4.25827627E-01; + COFD[14711] = 1.68432437E-02; + COFD[14712] = -2.16666585E+01; + COFD[14713] = 5.41919311E+00; + COFD[14714] = -4.71779773E-01; + COFD[14715] = 1.97821944E-02; + COFD[14716] = -2.14417129E+01; + COFD[14717] = 5.35976511E+00; + COFD[14718] = -4.69577452E-01; + COFD[14719] = 1.99081970E-02; + COFD[14720] = -1.97900327E+01; + COFD[14721] = 4.78978529E+00; + COFD[14722] = -4.04005463E-01; + COFD[14723] = 1.74004587E-02; + COFD[14724] = -2.26258344E+01; + COFD[14725] = 5.53161375E+00; + COFD[14726] = -4.68869738E-01; + COFD[14727] = 1.89621027E-02; + COFD[14728] = -1.98028902E+01; + COFD[14729] = 4.78978529E+00; + COFD[14730] = -4.04005463E-01; + COFD[14731] = 1.74004587E-02; + COFD[14732] = -2.25053207E+01; + COFD[14733] = 5.58471273E+00; + COFD[14734] = -4.82121410E-01; + COFD[14735] = 1.97898322E-02; + COFD[14736] = -2.26589749E+01; + COFD[14737] = 5.57475917E+00; + COFD[14738] = -4.77075818E-01; + COFD[14739] = 1.94221062E-02; + COFD[14740] = -2.25581279E+01; + COFD[14741] = 5.46468021E+00; + COFD[14742] = -4.55209583E-01; + COFD[14743] = 1.81716956E-02; + COFD[14744] = -2.10793864E+01; + COFD[14745] = 5.24121675E+00; + COFD[14746] = -4.56137208E-01; + COFD[14747] = 1.94022126E-02; + COFD[14748] = -2.19109466E+01; + COFD[14749] = 5.55612429E+00; + COFD[14750] = -4.88014219E-01; + COFD[14751] = 2.04266025E-02; + COFD[14752] = -2.17199727E+01; + COFD[14753] = 5.50491679E+00; + COFD[14754] = -4.82850225E-01; + COFD[14755] = 2.02611393E-02; + COFD[14756] = -2.04822188E+01; + COFD[14757] = 4.33083619E+00; + COFD[14758] = -2.71138753E-01; + COFD[14759] = 8.73620166E-03; + COFD[14760] = -2.04891591E+01; + COFD[14761] = 4.33083619E+00; + COFD[14762] = -2.71138753E-01; + COFD[14763] = 8.73620166E-03; + COFD[14764] = -2.16900923E+01; + COFD[14765] = 5.50491679E+00; + COFD[14766] = -4.82850225E-01; + COFD[14767] = 2.02611393E-02; + COFD[14768] = -2.01058148E+01; + COFD[14769] = 4.23458126E+00; + COFD[14770] = -2.56439402E-01; + COFD[14771] = 8.01352157E-03; + COFD[14772] = -2.01186744E+01; + COFD[14773] = 4.23458126E+00; + COFD[14774] = -2.56439402E-01; + COFD[14775] = 8.01352157E-03; + COFD[14776] = -2.23673539E+01; + COFD[14777] = 5.51274249E+00; + COFD[14778] = -4.65211755E-01; + COFD[14779] = 1.87551544E-02; + COFD[14780] = -1.97650745E+01; + COFD[14781] = 4.10064199E+00; + COFD[14782] = -2.40931135E-01; + COFD[14783] = 7.43213546E-03; + COFD[14784] = -2.25512189E+01; + COFD[14785] = 5.51274249E+00; + COFD[14786] = -4.65211755E-01; + COFD[14787] = 1.87551544E-02; + COFD[14788] = -2.03482112E+01; + COFD[14789] = 4.33083619E+00; + COFD[14790] = -2.71138753E-01; + COFD[14791] = 8.73620166E-03; + COFD[14792] = -2.25745184E+01; + COFD[14793] = 5.49898805E+00; + COFD[14794] = -4.61772128E-01; + COFD[14795] = 1.85402114E-02; + COFD[14796] = -2.25873542E+01; + COFD[14797] = 5.49898805E+00; + COFD[14798] = -4.61772128E-01; + COFD[14799] = 1.85402114E-02; + COFD[14800] = -2.23321783E+01; + COFD[14801] = 5.43835755E+00; + COFD[14802] = -4.50426465E-01; + COFD[14803] = 1.79097218E-02; + COFD[14804] = -2.10503246E+01; + COFD[14805] = 4.59262341E+00; + COFD[14806] = -3.11696702E-01; + COFD[14807] = 1.07507612E-02; + COFD[14808] = -2.10422771E+01; + COFD[14809] = 4.59262341E+00; + COFD[14810] = -3.11696702E-01; + COFD[14811] = 1.07507612E-02; + COFD[14812] = -2.23175090E+01; + COFD[14813] = 5.43835755E+00; + COFD[14814] = -4.50426465E-01; + COFD[14815] = 1.79097218E-02; + COFD[14816] = -1.97650745E+01; + COFD[14817] = 4.10064199E+00; + COFD[14818] = -2.40931135E-01; + COFD[14819] = 7.43213546E-03; + COFD[14820] = -2.08708119E+01; + COFD[14821] = 4.39718561E+00; + COFD[14822] = -2.81331762E-01; + COFD[14823] = 9.23963405E-03; + COFD[14824] = -2.08756750E+01; + COFD[14825] = 4.39718561E+00; + COFD[14826] = -2.81331762E-01; + COFD[14827] = 9.23963405E-03; + COFD[14828] = -2.07748367E+01; + COFD[14829] = 4.39718561E+00; + COFD[14830] = -2.81331762E-01; + COFD[14831] = 9.23963405E-03; + COFD[14832] = -2.10581266E+01; + COFD[14833] = 4.59262341E+00; + COFD[14834] = -3.11696702E-01; + COFD[14835] = 1.07507612E-02; + COFD[14836] = -2.19177163E+01; + COFD[14837] = 5.54338024E+00; + COFD[14838] = -4.86768787E-01; + COFD[14839] = 2.03886883E-02; + COFD[14840] = -2.24985121E+01; + COFD[14841] = 5.27910031E+00; + COFD[14842] = -4.22646180E-01; + COFD[14843] = 1.64225872E-02; + COFD[14844] = -2.24907205E+01; + COFD[14845] = 5.27910031E+00; + COFD[14846] = -4.22646180E-01; + COFD[14847] = 1.64225872E-02; + COFD[14848] = -1.92304436E+01; + COFD[14849] = 3.81192297E+00; + COFD[14850] = -1.92335645E-01; + COFD[14851] = 4.87662058E-03; + COFD[14852] = -2.27295854E+01; + COFD[14853] = 5.53161375E+00; + COFD[14854] = -4.68869738E-01; + COFD[14855] = 1.89621027E-02; + COFD[14856] = -2.02589374E+01; + COFD[14857] = 4.04598149E+00; + COFD[14858] = -2.31113204E-01; + COFD[14859] = 6.89446276E-03; + COFD[14860] = -2.24907205E+01; + COFD[14861] = 5.27910031E+00; + COFD[14862] = -4.22646180E-01; + COFD[14863] = 1.64225872E-02; + COFD[14864] = -2.23145096E+01; + COFD[14865] = 5.26163797E+00; + COFD[14866] = -4.19597053E-01; + COFD[14867] = 1.62593107E-02; + COFD[14868] = -1.98647495E+01; + COFD[14869] = 3.90078450E+00; + COFD[14870] = -2.10088158E-01; + COFD[14871] = 5.91081482E-03; + COFD[14872] = -1.99536943E+01; + COFD[14873] = 3.90078450E+00; + COFD[14874] = -2.10088158E-01; + COFD[14875] = 5.91081482E-03; + COFD[14876] = -2.11734975E+01; + COFD[14877] = 4.46168783E+00; + COFD[14878] = -2.91273122E-01; + COFD[14879] = 9.73198364E-03; + COFD[14880] = -1.99345709E+01; + COFD[14881] = 3.87493963E+00; + COFD[14882] = -2.06057658E-01; + COFD[14883] = 5.70636979E-03; +} + +// List of specs with small weight, dim NLITE +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetKTDIF(int* KTDIF) +{ + KTDIF[0] = 0; + KTDIF[1] = 1; + KTDIF[2] = 2; +} + +// Poly fits for thermal diff ratios, dim NO*NLITE*KK +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +egtransetCOFTD(amrex::Real* COFTD) +{ + COFTD[0] = 0.00000000E+00; + COFTD[1] = 0.00000000E+00; + COFTD[2] = 0.00000000E+00; + COFTD[3] = 0.00000000E+00; + COFTD[4] = -1.67255082E-01; + COFTD[5] = -2.90267740E-05; + COFTD[6] = 1.89051300E-08; + COFTD[7] = -3.95979124E-12; + COFTD[8] = -2.44804176E-01; + COFTD[9] = -1.69418093E-04; + COFTD[10] = 1.02171834E-07; + COFTD[11] = -1.87600521E-11; + COFTD[12] = 3.22121977E-01; + COFTD[13] = 1.14841970E-05; + COFTD[14] = -7.60499604E-09; + COFTD[15] = 2.26802026E-12; + COFTD[16] = 2.41519569E-01; + COFTD[17] = 1.97699695E-04; + COFTD[18] = -1.17841067E-07; + COFTD[19] = 2.13811818E-11; + COFTD[20] = 2.23243678E-01; + COFTD[21] = 2.47991428E-04; + COFTD[22] = -1.44650369E-07; + COFTD[23] = 2.57250486E-11; + COFTD[24] = 2.82039317E-01; + COFTD[25] = 2.86793837E-04; + COFTD[26] = -1.68339442E-07; + COFTD[27] = 3.01058144E-11; + COFTD[28] = 4.32285283E-01; + COFTD[29] = -6.84371685E-05; + COFTD[30] = 6.07324272E-08; + COFTD[31] = -1.31584824E-11; + COFTD[32] = 4.70171842E-01; + COFTD[33] = -6.59894019E-05; + COFTD[34] = 5.29094034E-08; + COFTD[35] = -1.02976859E-11; + COFTD[36] = 1.40474138E-01; + COFTD[37] = 5.20981521E-04; + COFTD[38] = -2.81035644E-07; + COFTD[39] = 4.70913895E-11; + COFTD[40] = 1.99040136E-01; + COFTD[41] = 4.29799573E-04; + COFTD[42] = -2.39463866E-07; + COFTD[43] = 4.10540428E-11; + COFTD[44] = 2.57966914E-01; + COFTD[45] = 1.67582414E-04; + COFTD[46] = -1.01504155E-07; + COFTD[47] = 1.87244099E-11; + COFTD[48] = 3.43351531E-01; + COFTD[49] = -5.09533890E-05; + COFTD[50] = 5.07806738E-08; + COFTD[51] = -1.20797570E-11; + COFTD[52] = 4.14521772E-01; + COFTD[53] = 9.77498883E-05; + COFTD[54] = -6.28449962E-08; + COFTD[55] = 1.26942359E-11; + COFTD[56] = 4.03958482E-01; + COFTD[57] = 1.23593767E-04; + COFTD[58] = -7.84266816E-08; + COFTD[59] = 1.54216952E-11; + COFTD[60] = 3.31231679E-01; + COFTD[61] = -4.91548022E-05; + COFTD[62] = 4.89881836E-08; + COFTD[63] = -1.16533577E-11; + COFTD[64] = 3.15283899E-01; + COFTD[65] = -4.20537632E-05; + COFTD[66] = 4.60978700E-08; + COFTD[67] = -1.17056401E-11; + COFTD[68] = 4.29151242E-01; + COFTD[69] = -2.16685425E-05; + COFTD[70] = 1.59176902E-08; + COFTD[71] = -2.12627994E-12; + COFTD[72] = 4.37665143E-01; + COFTD[73] = -5.54238429E-05; + COFTD[74] = 4.32937901E-08; + COFTD[75] = -8.10144854E-12; + COFTD[76] = 4.48287545E-01; + COFTD[77] = -6.73798743E-05; + COFTD[78] = 5.56623771E-08; + COFTD[79] = -1.12349971E-11; + COFTD[80] = 4.29985896E-01; + COFTD[81] = -5.73531509E-05; + COFTD[82] = 6.28685258E-08; + COFTD[83] = -1.59642156E-11; + COFTD[84] = 4.48712917E-01; + COFTD[85] = 1.31610884E-05; + COFTD[86] = -8.67128920E-09; + COFTD[87] = 2.79028504E-12; + COFTD[88] = 4.34060779E-01; + COFTD[89] = -5.78966743E-05; + COFTD[90] = 6.34643172E-08; + COFTD[91] = -1.61155050E-11; + COFTD[92] = 4.25898529E-01; + COFTD[93] = -1.32059286E-05; + COFTD[94] = 9.72735339E-09; + COFTD[95] = -8.77784133E-13; + COFTD[96] = 4.27853251E-01; + COFTD[97] = -9.39564814E-06; + COFTD[98] = 6.99349428E-09; + COFTD[99] = -3.25450300E-13; + COFTD[100] = 4.44524567E-01; + COFTD[101] = 2.30022428E-05; + COFTD[102] = -1.53030506E-08; + COFTD[103] = 4.04723269E-12; + COFTD[104] = 4.32287449E-01; + COFTD[105] = -6.84345691E-05; + COFTD[106] = 6.06548351E-08; + COFTD[107] = -1.31270812E-11; + COFTD[108] = 3.43548349E-01; + COFTD[109] = -4.27148544E-05; + COFTD[110] = 3.32493742E-08; + COFTD[111] = -6.18346592E-12; + COFTD[112] = 3.31071627E-01; + COFTD[113] = -4.00385600E-05; + COFTD[114] = 3.10149113E-08; + COFTD[115] = -5.71574129E-12; + COFTD[116] = 3.64571826E-01; + COFTD[117] = 2.02452915E-04; + COFTD[118] = -1.23924171E-07; + COFTD[119] = 2.31353283E-11; + COFTD[120] = 3.65885457E-01; + COFTD[121] = 2.03182396E-04; + COFTD[122] = -1.24370696E-07; + COFTD[123] = 2.32186899E-11; + COFTD[124] = 3.17640921E-01; + COFTD[125] = -3.84143008E-05; + COFTD[126] = 2.97567179E-08; + COFTD[127] = -5.48386869E-12; + COFTD[128] = 3.22805477E-01; + COFTD[129] = 1.91071061E-04; + COFTD[130] = -1.16461617E-07; + COFTD[131] = 2.16349899E-11; + COFTD[132] = 3.25865484E-01; + COFTD[133] = 1.92882303E-04; + COFTD[134] = -1.17565604E-07; + COFTD[135] = 2.18400769E-11; + COFTD[136] = 4.02077042E-01; + COFTD[137] = 1.64371119E-05; + COFTD[138] = -1.09113004E-08; + COFTD[139] = 3.10243013E-12; + COFTD[140] = 3.45553515E-01; + COFTD[141] = 1.61902348E-04; + COFTD[142] = -1.00197785E-07; + COFTD[143] = 1.89635998E-11; + COFTD[144] = 4.51844040E-01; + COFTD[145] = 1.84716118E-05; + COFTD[146] = -1.22618442E-08; + COFTD[147] = 3.48643273E-12; + COFTD[148] = 3.36363942E-01; + COFTD[149] = 1.86788598E-04; + COFTD[150] = -1.14335831E-07; + COFTD[151] = 2.13452869E-11; + COFTD[152] = 4.03158936E-01; + COFTD[153] = 2.36153203E-05; + COFTD[154] = -1.57146186E-08; + COFTD[155] = 4.01876810E-12; + COFTD[156] = 4.06969009E-01; + COFTD[157] = 2.38384981E-05; + COFTD[158] = -1.58631303E-08; + COFTD[159] = 4.05674766E-12; + COFTD[160] = 3.88997206E-01; + COFTD[161] = 3.64608070E-05; + COFTD[162] = -2.41572999E-08; + COFTD[163] = 5.56721142E-12; + COFTD[164] = 3.73987525E-01; + COFTD[165] = 1.69572379E-04; + COFTD[166] = -1.05161161E-07; + COFTD[167] = 1.99574496E-11; + COFTD[168] = 3.72308636E-01; + COFTD[169] = 1.68811142E-04; + COFTD[170] = -1.04689076E-07; + COFTD[171] = 1.98678574E-11; + COFTD[172] = 3.84462760E-01; + COFTD[173] = 3.60357922E-05; + COFTD[174] = -2.38757041E-08; + COFTD[175] = 5.50231579E-12; + COFTD[176] = 3.45553515E-01; + COFTD[177] = 1.61902348E-04; + COFTD[178] = -1.00197785E-07; + COFTD[179] = 1.89635998E-11; + COFTD[180] = 3.83053790E-01; + COFTD[181] = 2.03091209E-04; + COFTD[182] = -1.24693683E-07; + COFTD[183] = 2.33641398E-11; + COFTD[184] = 3.83873712E-01; + COFTD[185] = 2.03525923E-04; + COFTD[186] = -1.24960588E-07; + COFTD[187] = 2.34141505E-11; + COFTD[188] = 3.65528968E-01; + COFTD[189] = 1.93799727E-04; + COFTD[190] = -1.18988911E-07; + COFTD[191] = 2.22952236E-11; + COFTD[192] = 3.75595982E-01; + COFTD[193] = 1.70301682E-04; + COFTD[194] = -1.05613442E-07; + COFTD[195] = 2.00432832E-11; + COFTD[196] = 4.68396836E-01; + COFTD[197] = -5.28027401E-05; + COFTD[198] = 4.04776675E-08; + COFTD[199] = -7.29686685E-12; + COFTD[200] = 4.22857918E-01; + COFTD[201] = 7.22650558E-05; + COFTD[202] = -4.70933342E-08; + COFTD[203] = 9.88354587E-12; + COFTD[204] = 4.21050743E-01; + COFTD[205] = 7.19562154E-05; + COFTD[206] = -4.68920706E-08; + COFTD[207] = 9.84130640E-12; + COFTD[208] = 2.99761334E-01; + COFTD[209] = 2.26594082E-04; + COFTD[210] = -1.35819404E-07; + COFTD[211] = 2.47806569E-11; + COFTD[212] = 4.72215107E-01; + COFTD[213] = 1.38504254E-05; + COFTD[214] = -9.12546442E-09; + COFTD[215] = 2.93643151E-12; + COFTD[216] = 3.84883631E-01; + COFTD[217] = 2.23030600E-04; + COFTD[218] = -1.36134644E-07; + COFTD[219] = 2.53309424E-11; + COFTD[220] = 4.21050743E-01; + COFTD[221] = 7.19562154E-05; + COFTD[222] = -4.68920706E-08; + COFTD[223] = 9.84130640E-12; + COFTD[224] = 4.17558903E-01; + COFTD[225] = 7.51392052E-05; + COFTD[226] = -4.88704551E-08; + COFTD[227] = 1.01892583E-11; + COFTD[228] = 3.93348404E-01; + COFTD[229] = 2.06660275E-04; + COFTD[230] = -1.26960388E-07; + COFTD[231] = 2.38060908E-11; + COFTD[232] = 4.06107877E-01; + COFTD[233] = 2.13363941E-04; + COFTD[234] = -1.31078741E-07; + COFTD[235] = 2.45783150E-11; + COFTD[236] = 3.95233703E-01; + COFTD[237] = 2.00111481E-04; + COFTD[238] = -1.23232524E-07; + COFTD[239] = 2.31757298E-11; + COFTD[240] = 3.92812026E-01; + COFTD[241] = 2.25067843E-04; + COFTD[242] = -1.37481579E-07; + COFTD[243] = 2.56039190E-11; + COFTD[244] = 1.67255082E-01; + COFTD[245] = 2.90267740E-05; + COFTD[246] = -1.89051300E-08; + COFTD[247] = 3.95979124E-12; + COFTD[248] = 0.00000000E+00; + COFTD[249] = 0.00000000E+00; + COFTD[250] = 0.00000000E+00; + COFTD[251] = 0.00000000E+00; + COFTD[252] = 8.60765388E-02; + COFTD[253] = -2.79133050E-04; + COFTD[254] = 1.04839218E-07; + COFTD[255] = -1.38711584E-11; + COFTD[256] = -1.33208660E-01; + COFTD[257] = 7.52037395E-04; + COFTD[258] = -3.38885806E-07; + COFTD[259] = 5.07607093E-11; + COFTD[260] = -2.04847608E-01; + COFTD[261] = 6.17663830E-04; + COFTD[262] = -2.19043807E-07; + COFTD[263] = 2.76714237E-11; + COFTD[264] = -2.04513749E-01; + COFTD[265] = 5.72127199E-04; + COFTD[266] = -1.87204860E-07; + COFTD[267] = 2.19808163E-11; + COFTD[268] = -2.28409121E-01; + COFTD[269] = 6.68443252E-04; + COFTD[270] = -2.30287320E-07; + COFTD[271] = 2.83707696E-11; + COFTD[272] = 1.88841511E-02; + COFTD[273] = 7.35481906E-04; + COFTD[274] = -3.71439291E-07; + COFTD[275] = 5.96471881E-11; + COFTD[276] = -3.97139093E-02; + COFTD[277] = 8.22262730E-04; + COFTD[278] = -4.02522892E-07; + COFTD[279] = 6.34142279E-11; + COFTD[280] = -1.57968966E-01; + COFTD[281] = 3.09973408E-04; + COFTD[282] = -1.83499320E-08; + COFTD[283] = -7.29090074E-12; + COFTD[284] = -1.96356201E-01; + COFTD[285] = 4.56389383E-04; + COFTD[286] = -1.00996546E-07; + COFTD[287] = 6.34149861E-12; + COFTD[288] = -2.03594134E-01; + COFTD[289] = 6.59801973E-04; + COFTD[290] = -2.47705679E-07; + COFTD[291] = 3.27626267E-11; + COFTD[292] = 5.72831948E-02; + COFTD[293] = 6.15713559E-04; + COFTD[294] = -3.18055306E-07; + COFTD[295] = 5.18025181E-11; + COFTD[296] = -2.04189236E-01; + COFTD[297] = 8.65473500E-04; + COFTD[298] = -3.66815986E-07; + COFTD[299] = 5.28512972E-11; + COFTD[300] = -2.15871235E-01; + COFTD[301] = 8.50843856E-04; + COFTD[302] = -3.52156640E-07; + COFTD[303] = 4.99492924E-11; + COFTD[304] = 5.63072551E-02; + COFTD[305] = 6.05223583E-04; + COFTD[306] = -3.12636565E-07; + COFTD[307] = 5.09199532E-11; + COFTD[308] = 7.75346683E-02; + COFTD[309] = 5.66781876E-04; + COFTD[310] = -2.96471034E-07; + COFTD[311] = 4.86755713E-11; + COFTD[312] = -1.22291468E-01; + COFTD[313] = 8.46651305E-04; + COFTD[314] = -3.91584189E-07; + COFTD[315] = 5.95992007E-11; + COFTD[316] = -5.68364299E-02; + COFTD[317] = 8.09096244E-04; + COFTD[318] = -3.91747535E-07; + COFTD[319] = 6.13055826E-11; + COFTD[320] = -1.95641008E-02; + COFTD[321] = 7.85796931E-04; + COFTD[322] = -3.88829387E-07; + COFTD[323] = 6.16600801E-11; + COFTD[324] = 9.01469209E-02; + COFTD[325] = 6.58978004E-04; + COFTD[326] = -3.44696785E-07; + COFTD[327] = 5.65934307E-11; + COFTD[328] = -1.54366987E-01; + COFTD[329] = 8.84046509E-04; + COFTD[330] = -3.99238060E-07; + COFTD[331] = 5.98809673E-11; + COFTD[332] = 9.05702693E-02; + COFTD[333] = 6.62072699E-04; + COFTD[334] = -3.46315551E-07; + COFTD[335] = 5.68592050E-11; + COFTD[336] = -1.24299247E-01; + COFTD[337] = 8.47288698E-04; + COFTD[338] = -3.91228619E-07; + COFTD[339] = 5.94847436E-11; + COFTD[340] = -1.28990583E-01; + COFTD[341] = 8.51808336E-04; + COFTD[342] = -3.91927032E-07; + COFTD[343] = 5.94623062E-11; + COFTD[344] = -1.61947087E-01; + COFTD[345] = 8.83661326E-04; + COFTD[346] = -3.96043644E-07; + COFTD[347] = 5.91231648E-11; + COFTD[348] = 1.82997502E-02; + COFTD[349] = 7.36060727E-04; + COFTD[350] = -3.71619264E-07; + COFTD[351] = 5.96649087E-11; + COFTD[352] = -5.26568359E-02; + COFTD[353] = 7.20503245E-04; + COFTD[354] = -3.48332599E-07; + COFTD[355] = 5.44621170E-11; + COFTD[356] = -5.49493175E-02; + COFTD[357] = 7.10468201E-04; + COFTD[358] = -3.42701373E-07; + COFTD[359] = 5.35078151E-11; + COFTD[360] = -2.32820429E-01; + COFTD[361] = 7.99992782E-04; + COFTD[362] = -3.11372089E-07; + COFTD[363] = 4.23103529E-11; + COFTD[364] = -2.33240343E-01; + COFTD[365] = 8.01435647E-04; + COFTD[366] = -3.11933679E-07; + COFTD[367] = 4.23866638E-11; + COFTD[368] = -5.38800653E-02; + COFTD[369] = 6.96643285E-04; + COFTD[370] = -3.36032788E-07; + COFTD[371] = 5.24666129E-11; + COFTD[372] = -2.22076574E-01; + COFTD[373] = 7.50442657E-04; + COFTD[374] = -2.89313751E-07; + COFTD[375] = 3.90390497E-11; + COFTD[376] = -2.23119775E-01; + COFTD[377] = 7.53967851E-04; + COFTD[378] = -2.90672799E-07; + COFTD[379] = 3.92224351E-11; + COFTD[380] = -1.50302681E-01; + COFTD[381] = 8.38904066E-04; + COFTD[382] = -3.77358262E-07; + COFTD[383] = 5.64612322E-11; + COFTD[384] = -2.19830715E-01; + COFTD[385] = 7.78635951E-04; + COFTD[386] = -3.07948823E-07; + COFTD[387] = 4.23299257E-11; + COFTD[388] = -1.59308492E-01; + COFTD[389] = 8.89169376E-04; + COFTD[390] = -3.99968750E-07; + COFTD[391] = 5.98442667E-11; + COFTD[392] = -2.23641827E-01; + COFTD[393] = 7.68454248E-04; + COFTD[394] = -2.99096704E-07; + COFTD[395] = 4.06423297E-11; + COFTD[396] = -1.56527873E-01; + COFTD[397] = 8.42611152E-04; + COFTD[398] = -3.76792119E-07; + COFTD[399] = 5.61702415E-11; + COFTD[400] = -1.57260957E-01; + COFTD[401] = 8.46557448E-04; + COFTD[402] = -3.78556792E-07; + COFTD[403] = 5.64333099E-11; + COFTD[404] = -1.64483421E-01; + COFTD[405] = 8.31826502E-04; + COFTD[406] = -3.67783255E-07; + COFTD[407] = 5.44413839E-11; + COFTD[408] = -2.25491631E-01; + COFTD[409] = 8.16511090E-04; + COFTD[410] = -3.26391980E-07; + COFTD[411] = 4.52043803E-11; + COFTD[412] = -2.24984588E-01; + COFTD[413] = 8.14675073E-04; + COFTD[414] = -3.25658051E-07; + COFTD[415] = 4.51027331E-11; + COFTD[416] = -1.63531398E-01; + COFTD[417] = 8.27011924E-04; + COFTD[418] = -3.65654540E-07; + COFTD[419] = 5.41262795E-11; + COFTD[420] = -2.19830715E-01; + COFTD[421] = 7.78635951E-04; + COFTD[422] = -3.07948823E-07; + COFTD[423] = 4.23299257E-11; + COFTD[424] = -2.36293567E-01; + COFTD[425] = 8.21779344E-04; + COFTD[426] = -3.21956015E-07; + COFTD[427] = 4.39568768E-11; + COFTD[428] = -2.36547376E-01; + COFTD[429] = 8.22662040E-04; + COFTD[430] = -3.22301836E-07; + COFTD[431] = 4.40040921E-11; + COFTD[432] = -2.30809778E-01; + COFTD[433] = 8.02707880E-04; + COFTD[434] = -3.14484213E-07; + COFTD[435] = 4.29367465E-11; + COFTD[436] = -2.25976486E-01; + COFTD[437] = 8.18266762E-04; + COFTD[438] = -3.27093792E-07; + COFTD[439] = 4.53015793E-11; + COFTD[440] = -7.36050647E-02; + COFTD[441] = 8.48890098E-04; + COFTD[442] = -4.07371114E-07; + COFTD[443] = 6.34070089E-11; + COFTD[444] = -1.91985799E-01; + COFTD[445] = 8.72611102E-04; + COFTD[446] = -3.76897129E-07; + COFTD[447] = 5.49706479E-11; + COFTD[448] = -1.91574706E-01; + COFTD[449] = 8.70742610E-04; + COFTD[450] = -3.76090093E-07; + COFTD[451] = 5.48529412E-11; + COFTD[452] = -2.24521529E-01; + COFTD[453] = 7.11244696E-04; + COFTD[454] = -2.62707863E-07; + COFTD[455] = 3.43090183E-11; + COFTD[456] = -1.58368907E-01; + COFTD[457] = 9.06965162E-04; + COFTD[458] = -4.09588192E-07; + COFTD[459] = 6.14333642E-11; + COFTD[460] = -2.41833405E-01; + COFTD[461] = 8.17760743E-04; + COFTD[462] = -3.15392406E-07; + COFTD[463] = 4.25705633E-11; + COFTD[464] = -1.91574706E-01; + COFTD[465] = 8.70742610E-04; + COFTD[466] = -3.76090093E-07; + COFTD[467] = 5.48529412E-11; + COFTD[468] = -1.92882067E-01; + COFTD[469] = 8.67495694E-04; + COFTD[470] = -3.73698347E-07; + COFTD[471] = 5.44118777E-11; + COFTD[472] = -2.40564601E-01; + COFTD[473] = 8.25217878E-04; + COFTD[474] = -3.20890637E-07; + COFTD[475] = 4.35741397E-11; + COFTD[476] = -2.44457753E-01; + COFTD[477] = 8.38572703E-04; + COFTD[478] = -3.26083736E-07; + COFTD[479] = 4.42793172E-11; + COFTD[480] = -2.37625015E-01; + COFTD[481] = 8.36349477E-04; + COFTD[482] = -3.29715531E-07; + COFTD[483] = 4.52184220E-11; + COFTD[484] = -2.44306693E-01; + COFTD[485] = 8.23145914E-04; + COFTD[486] = -3.16793046E-07; + COFTD[487] = 4.26922720E-11; + COFTD[488] = 2.44804176E-01; + COFTD[489] = 1.69418093E-04; + COFTD[490] = -1.02171834E-07; + COFTD[491] = 1.87600521E-11; + COFTD[492] = -8.60765388E-02; + COFTD[493] = 2.79133050E-04; + COFTD[494] = -1.04839218E-07; + COFTD[495] = 1.38711584E-11; + COFTD[496] = 0.00000000E+00; + COFTD[497] = 0.00000000E+00; + COFTD[498] = 0.00000000E+00; + COFTD[499] = 0.00000000E+00; + COFTD[500] = -2.15712731E-01; + COFTD[501] = 7.98333008E-04; + COFTD[502] = -3.22278457E-07; + COFTD[503] = 4.49413096E-11; + COFTD[504] = -1.93946369E-01; + COFTD[505] = 4.44620971E-04; + COFTD[506] = -9.36585228E-08; + COFTD[507] = 5.08418701E-12; + COFTD[508] = -1.72630495E-01; + COFTD[509] = 3.59616069E-04; + COFTD[510] = -4.47033203E-08; + COFTD[511] = -3.05654568E-12; + COFTD[512] = -1.98555476E-01; + COFTD[513] = 4.43302828E-04; + COFTD[514] = -8.37719794E-08; + COFTD[515] = 2.84956228E-12; + COFTD[516] = -1.05516261E-01; + COFTD[517] = 8.88234134E-04; + COFTD[518] = -4.18113220E-07; + COFTD[519] = 6.43223546E-11; + COFTD[520] = -1.56950803E-01; + COFTD[521] = 9.21136416E-04; + COFTD[522] = -4.17479318E-07; + COFTD[523] = 6.27553038E-11; + COFTD[524] = -2.88090595E-02; + COFTD[525] = -6.25433396E-05; + COFTD[526] = 1.84836959E-07; + COFTD[527] = -4.02534507E-11; + COFTD[528] = -1.00590418E-01; + COFTD[529] = 1.25058852E-04; + COFTD[530] = 8.89854545E-08; + COFTD[531] = -2.51585874E-11; + COFTD[532] = -2.10947558E-01; + COFTD[533] = 5.23942414E-04; + COFTD[534] = -1.39755650E-07; + COFTD[535] = 1.27858409E-11; + COFTD[536] = -6.09414757E-02; + COFTD[537] = 8.18625992E-04; + COFTD[538] = -3.95485316E-07; + COFTD[539] = 6.18074125E-11; + COFTD[540] = -2.48738076E-01; + COFTD[541] = 7.71027094E-04; + COFTD[542] = -2.80010646E-07; + COFTD[543] = 3.60767235E-11; + COFTD[544] = -2.48358552E-01; + COFTD[545] = 7.28847912E-04; + COFTD[546] = -2.51814625E-07; + COFTD[547] = 3.11014522E-11; + COFTD[548] = -6.04267274E-02; + COFTD[549] = 8.11711386E-04; + COFTD[550] = -3.92144810E-07; + COFTD[551] = 6.12853501E-11; + COFTD[552] = -3.67930802E-02; + COFTD[553] = 7.86526531E-04; + COFTD[554] = -3.85308834E-07; + COFTD[555] = 6.07291632E-11; + COFTD[556] = -2.15190910E-01; + COFTD[557] = 8.77187405E-04; + COFTD[558] = -3.67288151E-07; + COFTD[559] = 5.24985690E-11; + COFTD[560] = -1.68752149E-01; + COFTD[561] = 9.05208972E-04; + COFTD[562] = -4.04540587E-07; + COFTD[563] = 6.02842868E-11; + COFTD[564] = -1.39510017E-01; + COFTD[565] = 9.07670686E-04; + COFTD[566] = -4.16908911E-07; + COFTD[567] = 6.31856780E-11; + COFTD[568] = -3.96461785E-02; + COFTD[569] = 8.47517280E-04; + COFTD[570] = -4.15187387E-07; + COFTD[571] = 6.54383714E-11; + COFTD[572] = -2.32706344E-01; + COFTD[573] = 8.68020098E-04; + COFTD[574] = -3.51596739E-07; + COFTD[575] = 4.91442263E-11; + COFTD[576] = -3.97388366E-02; + COFTD[577] = 8.49498035E-04; + COFTD[578] = -4.16157732E-07; + COFTD[579] = 6.55913091E-11; + COFTD[580] = -2.15096966E-01; + COFTD[581] = 8.77383677E-04; + COFTD[582] = -3.67449894E-07; + COFTD[583] = 5.25292067E-11; + COFTD[584] = -2.17972738E-01; + COFTD[585] = 8.75470416E-04; + COFTD[586] = -3.64755676E-07; + COFTD[587] = 5.19654258E-11; + COFTD[588] = -2.36216845E-01; + COFTD[589] = 8.57722132E-04; + COFTD[590] = -3.43307285E-07; + COFTD[591] = 4.75899882E-11; + COFTD[592] = -1.06032686E-01; + COFTD[593] = 8.88465244E-04; + COFTD[594] = -4.18073322E-07; + COFTD[595] = 6.43023308E-11; + COFTD[596] = -1.60845076E-01; + COFTD[597] = 8.53408071E-04; + COFTD[598] = -3.80670622E-07; + COFTD[599] = 5.66605594E-11; + COFTD[600] = -1.62063723E-01; + COFTD[601] = 8.45724455E-04; + COFTD[602] = -3.76131889E-07; + COFTD[603] = 5.58821498E-11; + COFTD[604] = -2.38051218E-01; + COFTD[605] = 6.27127367E-04; + COFTD[606] = -1.87938019E-07; + COFTD[607] = 2.00882519E-11; + COFTD[608] = -2.38265505E-01; + COFTD[609] = 6.27691892E-04; + COFTD[610] = -1.88107197E-07; + COFTD[611] = 2.01063348E-11; + COFTD[612] = -1.60502127E-01; + COFTD[613] = 8.37575317E-04; + COFTD[614] = -3.72507599E-07; + COFTD[615] = 5.53436868E-11; + COFTD[616] = -2.29489048E-01; + COFTD[617] = 5.95625879E-04; + COFTD[618] = -1.73888265E-07; + COFTD[619] = 1.80110087E-11; + COFTD[620] = -2.30025539E-01; + COFTD[621] = 5.97018310E-04; + COFTD[622] = -1.74294774E-07; + COFTD[623] = 1.80531142E-11; + COFTD[624] = -2.28558044E-01; + COFTD[625] = 8.40530815E-04; + COFTD[626] = -3.38369588E-07; + COFTD[627] = 4.70942056E-11; + COFTD[628] = -2.35985430E-01; + COFTD[629] = 6.36093801E-04; + COFTD[630] = -1.97726262E-07; + COFTD[631] = 2.20221140E-11; + COFTD[632] = -2.35288512E-01; + COFTD[633] = 8.65282366E-04; + COFTD[634] = -3.48333734E-07; + COFTD[635] = 4.84810133E-11; + COFTD[636] = -2.33321597E-01; + COFTD[637] = 6.14667551E-04; + COFTD[638] = -1.84204052E-07; + COFTD[639] = 1.96891369E-11; + COFTD[640] = -2.31635766E-01; + COFTD[641] = 8.34635254E-04; + COFTD[642] = -3.32864899E-07; + COFTD[643] = 4.60259339E-11; + COFTD[644] = -2.32175660E-01; + COFTD[645] = 8.36580614E-04; + COFTD[646] = -3.33640737E-07; + COFTD[647] = 4.61332107E-11; + COFTD[648] = -2.34402635E-01; + COFTD[649] = 8.14272001E-04; + COFTD[650] = -3.18820326E-07; + COFTD[651] = 4.35096144E-11; + COFTD[652] = -2.42827696E-01; + COFTD[653] = 6.68838442E-04; + COFTD[654] = -2.14438793E-07; + COFTD[655] = 2.46720888E-11; + COFTD[656] = -2.42554990E-01; + COFTD[657] = 6.68087307E-04; + COFTD[658] = -2.14197969E-07; + COFTD[659] = 2.46443810E-11; + COFTD[660] = -2.33726236E-01; + COFTD[661] = 8.11922314E-04; + COFTD[662] = -3.17900329E-07; + COFTD[663] = 4.33840618E-11; + COFTD[664] = -2.35985430E-01; + COFTD[665] = 6.36093801E-04; + COFTD[666] = -1.97726262E-07; + COFTD[667] = 2.20221140E-11; + COFTD[668] = -2.41965627E-01; + COFTD[669] = 6.44192033E-04; + COFTD[670] = -1.96428422E-07; + COFTD[671] = 2.14176541E-11; + COFTD[672] = -2.42095439E-01; + COFTD[673] = 6.44537634E-04; + COFTD[674] = -1.96533803E-07; + COFTD[675] = 2.14291444E-11; + COFTD[676] = -2.39144642E-01; + COFTD[677] = 6.36681644E-04; + COFTD[678] = -1.94138338E-07; + COFTD[679] = 2.11679539E-11; + COFTD[680] = -2.43088202E-01; + COFTD[681] = 6.69555972E-04; + COFTD[682] = -2.14668843E-07; + COFTD[683] = 2.46985570E-11; + COFTD[684] = -1.82576231E-01; + COFTD[685] = 9.19269086E-04; + COFTD[686] = -4.06096982E-07; + COFTD[687] = 6.00805219E-11; + COFTD[688] = -2.46576273E-01; + COFTD[689] = 8.01242293E-04; + COFTD[690] = -3.01355573E-07; + COFTD[691] = 3.99145309E-11; + COFTD[692] = -2.46312563E-01; + COFTD[693] = 8.00385375E-04; + COFTD[694] = -3.01033277E-07; + COFTD[695] = 3.98718429E-11; + COFTD[696] = -2.17352651E-01; + COFTD[697] = 5.30286030E-04; + COFTD[698] = -1.35442432E-07; + COFTD[699] = 1.15512585E-11; + COFTD[700] = -2.35699919E-01; + COFTD[701] = 8.79186460E-04; + COFTD[702] = -3.56119741E-07; + COFTD[703] = 4.97764262E-11; + COFTD[704] = -2.39380382E-01; + COFTD[705] = 6.20899584E-04; + COFTD[706] = -1.81054369E-07; + COFTD[707] = 1.87260555E-11; + COFTD[708] = -2.46312563E-01; + COFTD[709] = 8.00385375E-04; + COFTD[710] = -3.01033277E-07; + COFTD[711] = 3.98718429E-11; + COFTD[712] = -2.46400154E-01; + COFTD[713] = 7.95157424E-04; + COFTD[714] = -2.97651769E-07; + COFTD[715] = 3.92802711E-11; + COFTD[716] = -2.41033655E-01; + COFTD[717] = 6.31504636E-04; + COFTD[718] = -1.87476618E-07; + COFTD[719] = 1.98174830E-11; + COFTD[720] = -2.42975427E-01; + COFTD[721] = 6.36592052E-04; + COFTD[722] = -1.88986933E-07; + COFTD[723] = 1.99771331E-11; + COFTD[724] = -2.44699027E-01; + COFTD[725] = 6.58190856E-04; + COFTD[726] = -2.03941810E-07; + COFTD[727] = 2.26356117E-11; + COFTD[728] = -2.39596257E-01; + COFTD[729] = 6.18380978E-04; + COFTD[730] = -1.78668368E-07; + COFTD[731] = 1.82674798E-11; +} + +// compute the critical parameters for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_CRITPARAMS( + amrex::Real* Tci, amrex::Real* ai, amrex::Real* bi, amrex::Real* acentric_i) +{ + + amrex::Real EPS[61]; + amrex::Real SIG[61]; + amrex::Real wt[61]; + amrex::Real Rcst = 83.144598; // in bar [CGS] ! + amrex::Real avogadro = 6.02214199e23; + amrex::Real boltzmann = 1.3806503e-16; // we work in CGS + + egtransetEPS(EPS); + egtransetSIG(SIG); + get_mw(wt); + + // species 0: HE + Tci[0] = 1.316 * EPS[0]; + ai[0] = (5.55 * avogadro * avogadro * EPS[0] * boltzmann * 1e-24 * SIG[0] * + SIG[0] * SIG[0]) / + (wt[0] * wt[0]); + bi[0] = 0.855 * avogadro * 1e-24 * SIG[0] * SIG[0] * SIG[0] / (wt[0]); + acentric_i[0] = 0.0; + + // species 1: H2 + // Imported from NIST + Tci[1] = 33.145000; + ai[1] = 1e6 * 0.42748 * Rcst * Rcst * Tci[1] * Tci[1] / + (2.015880 * 2.015880 * 12.964000); + bi[1] = 0.08664 * Rcst * Tci[1] / (2.015880 * 12.964000); + acentric_i[1] = -0.219000; + + // species 2: H + Tci[2] = 1.316 * EPS[2]; + ai[2] = (5.55 * avogadro * avogadro * EPS[2] * boltzmann * 1e-24 * SIG[2] * + SIG[2] * SIG[2]) / + (wt[2] * wt[2]); + bi[2] = 0.855 * avogadro * 1e-24 * SIG[2] * SIG[2] * SIG[2] / (wt[2]); + acentric_i[2] = 0.0; + + // species 3: O + Tci[3] = 1.316 * EPS[3]; + ai[3] = (5.55 * avogadro * avogadro * EPS[3] * boltzmann * 1e-24 * SIG[3] * + SIG[3] * SIG[3]) / + (wt[3] * wt[3]); + bi[3] = 0.855 * avogadro * 1e-24 * SIG[3] * SIG[3] * SIG[3] / (wt[3]); + acentric_i[3] = 0.0; + + // species 4: OH + Tci[4] = 1.316 * EPS[4]; + ai[4] = (5.55 * avogadro * avogadro * EPS[4] * boltzmann * 1e-24 * SIG[4] * + SIG[4] * SIG[4]) / + (wt[4] * wt[4]); + bi[4] = 0.855 * avogadro * 1e-24 * SIG[4] * SIG[4] * SIG[4] / (wt[4]); + acentric_i[4] = 0.0; + + // species 5: H2O + // Imported from NIST + Tci[5] = 647.096000; + ai[5] = 1e6 * 0.42748 * Rcst * Rcst * Tci[5] * Tci[5] / + (18.015340 * 18.015340 * 220.640000); + bi[5] = 0.08664 * Rcst * Tci[5] / (18.015340 * 220.640000); + acentric_i[5] = 0.344300; + + // species 6: O2 + // Imported from NIST + Tci[6] = 154.581000; + ai[6] = 1e6 * 0.42748 * Rcst * Rcst * Tci[6] * Tci[6] / + (31.998800 * 31.998800 * 50.430466); + bi[6] = 0.08664 * Rcst * Tci[6] / (31.998800 * 50.430466); + acentric_i[6] = 0.022200; + + // species 7: N2 + // Imported from NIST + Tci[7] = 126.192000; + ai[7] = 1e6 * 0.42748 * Rcst * Rcst * Tci[7] * Tci[7] / + (28.013400 * 28.013400 * 33.958000); + bi[7] = 0.08664 * Rcst * Tci[7] / (28.013400 * 33.958000); + acentric_i[7] = 0.037200; + + // species 8: AR + // Imported from NIST + Tci[8] = 150.860000; + ai[8] = 1e6 * 0.42748 * Rcst * Rcst * Tci[8] * Tci[8] / + (39.948000 * 39.948000 * 48.980000); + bi[8] = 0.08664 * Rcst * Tci[8] / (39.948000 * 48.980000); + acentric_i[8] = -0.002000; + + // species 9: H2O2 + Tci[9] = 1.316 * EPS[9]; + ai[9] = (5.55 * avogadro * avogadro * EPS[9] * boltzmann * 1e-24 * SIG[9] * + SIG[9] * SIG[9]) / + (wt[9] * wt[9]); + bi[9] = 0.855 * avogadro * 1e-24 * SIG[9] * SIG[9] * SIG[9] / (wt[9]); + acentric_i[9] = 0.0; + + // species 10: HO2 + Tci[10] = 1.316 * EPS[10]; + ai[10] = (5.55 * avogadro * avogadro * EPS[10] * boltzmann * 1e-24 * SIG[10] * + SIG[10] * SIG[10]) / + (wt[10] * wt[10]); + bi[10] = 0.855 * avogadro * 1e-24 * SIG[10] * SIG[10] * SIG[10] / (wt[10]); + acentric_i[10] = 0.0; + + // species 11: NH3 + Tci[11] = 1.316 * EPS[11]; + ai[11] = (5.55 * avogadro * avogadro * EPS[11] * boltzmann * 1e-24 * SIG[11] * + SIG[11] * SIG[11]) / + (wt[11] * wt[11]); + bi[11] = 0.855 * avogadro * 1e-24 * SIG[11] * SIG[11] * SIG[11] / (wt[11]); + acentric_i[11] = 0.0; + + // species 12: NH2 + Tci[12] = 1.316 * EPS[12]; + ai[12] = (5.55 * avogadro * avogadro * EPS[12] * boltzmann * 1e-24 * SIG[12] * + SIG[12] * SIG[12]) / + (wt[12] * wt[12]); + bi[12] = 0.855 * avogadro * 1e-24 * SIG[12] * SIG[12] * SIG[12] / (wt[12]); + acentric_i[12] = 0.0; + + // species 13: NO2 + Tci[13] = 1.316 * EPS[13]; + ai[13] = (5.55 * avogadro * avogadro * EPS[13] * boltzmann * 1e-24 * SIG[13] * + SIG[13] * SIG[13]) / + (wt[13] * wt[13]); + bi[13] = 0.855 * avogadro * 1e-24 * SIG[13] * SIG[13] * SIG[13] / (wt[13]); + acentric_i[13] = 0.0; + + // species 14: HONO + Tci[14] = 1.316 * EPS[14]; + ai[14] = (5.55 * avogadro * avogadro * EPS[14] * boltzmann * 1e-24 * SIG[14] * + SIG[14] * SIG[14]) / + (wt[14] * wt[14]); + bi[14] = 0.855 * avogadro * 1e-24 * SIG[14] * SIG[14] * SIG[14] / (wt[14]); + acentric_i[14] = 0.0; + + // species 15: NH + Tci[15] = 1.316 * EPS[15]; + ai[15] = (5.55 * avogadro * avogadro * EPS[15] * boltzmann * 1e-24 * SIG[15] * + SIG[15] * SIG[15]) / + (wt[15] * wt[15]); + bi[15] = 0.855 * avogadro * 1e-24 * SIG[15] * SIG[15] * SIG[15] / (wt[15]); + acentric_i[15] = 0.0; + + // species 16: N + Tci[16] = 1.316 * EPS[16]; + ai[16] = (5.55 * avogadro * avogadro * EPS[16] * boltzmann * 1e-24 * SIG[16] * + SIG[16] * SIG[16]) / + (wt[16] * wt[16]); + bi[16] = 0.855 * avogadro * 1e-24 * SIG[16] * SIG[16] * SIG[16] / (wt[16]); + acentric_i[16] = 0.0; + + // species 17: HNO + Tci[17] = 1.316 * EPS[17]; + ai[17] = (5.55 * avogadro * avogadro * EPS[17] * boltzmann * 1e-24 * SIG[17] * + SIG[17] * SIG[17]) / + (wt[17] * wt[17]); + bi[17] = 0.855 * avogadro * 1e-24 * SIG[17] * SIG[17] * SIG[17] / (wt[17]); + acentric_i[17] = 0.0; + + // species 18: NO + // Imported from NIST + Tci[18] = 180.000000; + ai[18] = 1e6 * 0.42748 * Rcst * Rcst * Tci[18] * Tci[18] / + (30.006000 * 30.006000 * 64.800000); + bi[18] = 0.08664 * Rcst * Tci[18] / (30.006000 * 64.800000); + acentric_i[18] = 0.582000; + + // species 19: H2NO + Tci[19] = 1.316 * EPS[19]; + ai[19] = (5.55 * avogadro * avogadro * EPS[19] * boltzmann * 1e-24 * SIG[19] * + SIG[19] * SIG[19]) / + (wt[19] * wt[19]); + bi[19] = 0.855 * avogadro * 1e-24 * SIG[19] * SIG[19] * SIG[19] / (wt[19]); + acentric_i[19] = 0.0; + + // species 20: NNH + Tci[20] = 1.316 * EPS[20]; + ai[20] = (5.55 * avogadro * avogadro * EPS[20] * boltzmann * 1e-24 * SIG[20] * + SIG[20] * SIG[20]) / + (wt[20] * wt[20]); + bi[20] = 0.855 * avogadro * 1e-24 * SIG[20] * SIG[20] * SIG[20] / (wt[20]); + acentric_i[20] = 0.0; + + // species 21: N2O + // Imported from NIST + Tci[21] = 309.600000; + ai[21] = 1e6 * 0.42748 * Rcst * Rcst * Tci[21] * Tci[21] / + (44.013000 * 44.013000 * 72.550000); + bi[21] = 0.08664 * Rcst * Tci[21] / (44.013000 * 72.550000); + acentric_i[21] = 0.162000; + + // species 22: N2H2 + Tci[22] = 1.316 * EPS[22]; + ai[22] = (5.55 * avogadro * avogadro * EPS[22] * boltzmann * 1e-24 * SIG[22] * + SIG[22] * SIG[22]) / + (wt[22] * wt[22]); + bi[22] = 0.855 * avogadro * 1e-24 * SIG[22] * SIG[22] * SIG[22] / (wt[22]); + acentric_i[22] = 0.0; + + // species 23: N2H3 + Tci[23] = 1.316 * EPS[23]; + ai[23] = (5.55 * avogadro * avogadro * EPS[23] * boltzmann * 1e-24 * SIG[23] * + SIG[23] * SIG[23]) / + (wt[23] * wt[23]); + bi[23] = 0.855 * avogadro * 1e-24 * SIG[23] * SIG[23] * SIG[23] / (wt[23]); + acentric_i[23] = 0.0; + + // species 24: N2H4 + Tci[24] = 1.316 * EPS[24]; + ai[24] = (5.55 * avogadro * avogadro * EPS[24] * boltzmann * 1e-24 * SIG[24] * + SIG[24] * SIG[24]) / + (wt[24] * wt[24]); + bi[24] = 0.855 * avogadro * 1e-24 * SIG[24] * SIG[24] * SIG[24] / (wt[24]); + acentric_i[24] = 0.0; + + // species 25: CO2 + // Imported from NIST + Tci[25] = 304.120000; + ai[25] = 1e6 * 0.42748 * Rcst * Rcst * Tci[25] * Tci[25] / + (44.009950 * 44.009950 * 73.740000); + bi[25] = 0.08664 * Rcst * Tci[25] / (44.009950 * 73.740000); + acentric_i[25] = 0.225000; + + // species 26: CO + // Imported from NIST + Tci[26] = 132.850000; + ai[26] = 1e6 * 0.42748 * Rcst * Rcst * Tci[26] * Tci[26] / + (28.010000 * 28.010000 * 34.940000); + bi[26] = 0.08664 * Rcst * Tci[26] / (28.010000 * 34.940000); + acentric_i[26] = 0.045000; + + // species 27: CH4 + // Imported from NIST + Tci[27] = 190.560000; + ai[27] = 1e6 * 0.42748 * Rcst * Rcst * Tci[27] * Tci[27] / + (16.043030 * 16.043030 * 45.990000); + bi[27] = 0.08664 * Rcst * Tci[27] / (16.043030 * 45.990000); + acentric_i[27] = 0.011000; + + // species 28: CH3 + Tci[28] = 1.316 * EPS[28]; + ai[28] = (5.55 * avogadro * avogadro * EPS[28] * boltzmann * 1e-24 * SIG[28] * + SIG[28] * SIG[28]) / + (wt[28] * wt[28]); + bi[28] = 0.855 * avogadro * 1e-24 * SIG[28] * SIG[28] * SIG[28] / (wt[28]); + acentric_i[28] = 0.0; + + // species 29: CH3O2 + Tci[29] = 1.316 * EPS[29]; + ai[29] = (5.55 * avogadro * avogadro * EPS[29] * boltzmann * 1e-24 * SIG[29] * + SIG[29] * SIG[29]) / + (wt[29] * wt[29]); + bi[29] = 0.855 * avogadro * 1e-24 * SIG[29] * SIG[29] * SIG[29] / (wt[29]); + acentric_i[29] = 0.0; + + // species 30: CH3O2H + Tci[30] = 1.316 * EPS[30]; + ai[30] = (5.55 * avogadro * avogadro * EPS[30] * boltzmann * 1e-24 * SIG[30] * + SIG[30] * SIG[30]) / + (wt[30] * wt[30]); + bi[30] = 0.855 * avogadro * 1e-24 * SIG[30] * SIG[30] * SIG[30] / (wt[30]); + acentric_i[30] = 0.0; + + // species 31: CH2 + Tci[31] = 1.316 * EPS[31]; + ai[31] = (5.55 * avogadro * avogadro * EPS[31] * boltzmann * 1e-24 * SIG[31] * + SIG[31] * SIG[31]) / + (wt[31] * wt[31]); + bi[31] = 0.855 * avogadro * 1e-24 * SIG[31] * SIG[31] * SIG[31] / (wt[31]); + acentric_i[31] = 0.0; + + // species 32: HCO + Tci[32] = 1.316 * EPS[32]; + ai[32] = (5.55 * avogadro * avogadro * EPS[32] * boltzmann * 1e-24 * SIG[32] * + SIG[32] * SIG[32]) / + (wt[32] * wt[32]); + bi[32] = 0.855 * avogadro * 1e-24 * SIG[32] * SIG[32] * SIG[32] / (wt[32]); + acentric_i[32] = 0.0; + + // species 33: CH2O + Tci[33] = 1.316 * EPS[33]; + ai[33] = (5.55 * avogadro * avogadro * EPS[33] * boltzmann * 1e-24 * SIG[33] * + SIG[33] * SIG[33]) / + (wt[33] * wt[33]); + bi[33] = 0.855 * avogadro * 1e-24 * SIG[33] * SIG[33] * SIG[33] / (wt[33]); + acentric_i[33] = 0.0; + + // species 34: C2H4 + // Imported from NIST + Tci[34] = 282.340000; + ai[34] = 1e6 * 0.42748 * Rcst * Rcst * Tci[34] * Tci[34] / + (28.054000 * 28.054000 * 50.410000); + bi[34] = 0.08664 * Rcst * Tci[34] / (28.054000 * 50.410000); + acentric_i[34] = 0.087000; + + // species 35: CH3O + Tci[35] = 1.316 * EPS[35]; + ai[35] = (5.55 * avogadro * avogadro * EPS[35] * boltzmann * 1e-24 * SIG[35] * + SIG[35] * SIG[35]) / + (wt[35] * wt[35]); + bi[35] = 0.855 * avogadro * 1e-24 * SIG[35] * SIG[35] * SIG[35] / (wt[35]); + acentric_i[35] = 0.0; + + // species 36: CH2O2H + Tci[36] = 1.316 * EPS[36]; + ai[36] = (5.55 * avogadro * avogadro * EPS[36] * boltzmann * 1e-24 * SIG[36] * + SIG[36] * SIG[36]) / + (wt[36] * wt[36]); + bi[36] = 0.855 * avogadro * 1e-24 * SIG[36] * SIG[36] * SIG[36] / (wt[36]); + acentric_i[36] = 0.0; + + // species 37: CH3OH + // Imported from NIST + Tci[37] = 512.640000; + ai[37] = 1e6 * 0.42748 * Rcst * Rcst * Tci[37] * Tci[37] / + (32.042000 * 32.042000 * 80.970000); + bi[37] = 0.08664 * Rcst * Tci[37] / (32.042000 * 80.970000); + acentric_i[37] = 0.565000; + + // species 38: C2H5 + Tci[38] = 1.316 * EPS[38]; + ai[38] = (5.55 * avogadro * avogadro * EPS[38] * boltzmann * 1e-24 * SIG[38] * + SIG[38] * SIG[38]) / + (wt[38] * wt[38]); + bi[38] = 0.855 * avogadro * 1e-24 * SIG[38] * SIG[38] * SIG[38] / (wt[38]); + acentric_i[38] = 0.0; + + // species 39: C2H6 + // Imported from NIST + Tci[39] = 305.320000; + ai[39] = 1e6 * 0.42748 * Rcst * Rcst * Tci[39] * Tci[39] / + (30.070120 * 30.070120 * 48.720000); + bi[39] = 0.08664 * Rcst * Tci[39] / (30.070120 * 48.720000); + acentric_i[39] = 0.099000; + + // species 40: C2H3 + Tci[40] = 1.316 * EPS[40]; + ai[40] = (5.55 * avogadro * avogadro * EPS[40] * boltzmann * 1e-24 * SIG[40] * + SIG[40] * SIG[40]) / + (wt[40] * wt[40]); + bi[40] = 0.855 * avogadro * 1e-24 * SIG[40] * SIG[40] * SIG[40] / (wt[40]); + acentric_i[40] = 0.0; + + // species 41: CH2CHO + Tci[41] = 1.316 * EPS[41]; + ai[41] = (5.55 * avogadro * avogadro * EPS[41] * boltzmann * 1e-24 * SIG[41] * + SIG[41] * SIG[41]) / + (wt[41] * wt[41]); + bi[41] = 0.855 * avogadro * 1e-24 * SIG[41] * SIG[41] * SIG[41] / (wt[41]); + acentric_i[41] = 0.0; + + // species 42: CH2CO + Tci[42] = 1.316 * EPS[42]; + ai[42] = (5.55 * avogadro * avogadro * EPS[42] * boltzmann * 1e-24 * SIG[42] * + SIG[42] * SIG[42]) / + (wt[42] * wt[42]); + bi[42] = 0.855 * avogadro * 1e-24 * SIG[42] * SIG[42] * SIG[42] / (wt[42]); + acentric_i[42] = 0.0; + + // species 43: C2H2 + // Imported from NIST + Tci[43] = 308.300000; + ai[43] = 1e6 * 0.42748 * Rcst * Rcst * Tci[43] * Tci[43] / + (26.038000 * 26.038000 * 61.140000); + bi[43] = 0.08664 * Rcst * Tci[43] / (26.038000 * 61.140000); + acentric_i[43] = 0.189000; + + // species 44: CH2OH + Tci[44] = 1.316 * EPS[44]; + ai[44] = (5.55 * avogadro * avogadro * EPS[44] * boltzmann * 1e-24 * SIG[44] * + SIG[44] * SIG[44]) / + (wt[44] * wt[44]); + bi[44] = 0.855 * avogadro * 1e-24 * SIG[44] * SIG[44] * SIG[44] / (wt[44]); + acentric_i[44] = 0.0; + + // species 45: C2H5O2 + Tci[45] = 1.316 * EPS[45]; + ai[45] = (5.55 * avogadro * avogadro * EPS[45] * boltzmann * 1e-24 * SIG[45] * + SIG[45] * SIG[45]) / + (wt[45] * wt[45]); + bi[45] = 0.855 * avogadro * 1e-24 * SIG[45] * SIG[45] * SIG[45] / (wt[45]); + acentric_i[45] = 0.0; + + // species 46: C2H5O2H + Tci[46] = 1.316 * EPS[46]; + ai[46] = (5.55 * avogadro * avogadro * EPS[46] * boltzmann * 1e-24 * SIG[46] * + SIG[46] * SIG[46]) / + (wt[46] * wt[46]); + bi[46] = 0.855 * avogadro * 1e-24 * SIG[46] * SIG[46] * SIG[46] / (wt[46]); + acentric_i[46] = 0.0; + + // species 47: C2H5O + Tci[47] = 1.316 * EPS[47]; + ai[47] = (5.55 * avogadro * avogadro * EPS[47] * boltzmann * 1e-24 * SIG[47] * + SIG[47] * SIG[47]) / + (wt[47] * wt[47]); + bi[47] = 0.855 * avogadro * 1e-24 * SIG[47] * SIG[47] * SIG[47] / (wt[47]); + acentric_i[47] = 0.0; + + // species 48: CH3CHO + Tci[48] = 1.316 * EPS[48]; + ai[48] = (5.55 * avogadro * avogadro * EPS[48] * boltzmann * 1e-24 * SIG[48] * + SIG[48] * SIG[48]) / + (wt[48] * wt[48]); + bi[48] = 0.855 * avogadro * 1e-24 * SIG[48] * SIG[48] * SIG[48] / (wt[48]); + acentric_i[48] = 0.0; + + // species 49: HCCO + Tci[49] = 1.316 * EPS[49]; + ai[49] = (5.55 * avogadro * avogadro * EPS[49] * boltzmann * 1e-24 * SIG[49] * + SIG[49] * SIG[49]) / + (wt[49] * wt[49]); + bi[49] = 0.855 * avogadro * 1e-24 * SIG[49] * SIG[49] * SIG[49] / (wt[49]); + acentric_i[49] = 0.0; + + // species 50: C3H8 + // Imported from NIST + Tci[50] = 369.830000; + ai[50] = 1e6 * 0.42748 * Rcst * Rcst * Tci[50] * Tci[50] / + (44.097210 * 44.097210 * 42.480000); + bi[50] = 0.08664 * Rcst * Tci[50] / (44.097210 * 42.480000); + acentric_i[50] = 0.152000; + + // species 51: NC3H7 + Tci[51] = 1.316 * EPS[51]; + ai[51] = (5.55 * avogadro * avogadro * EPS[51] * boltzmann * 1e-24 * SIG[51] * + SIG[51] * SIG[51]) / + (wt[51] * wt[51]); + bi[51] = 0.855 * avogadro * 1e-24 * SIG[51] * SIG[51] * SIG[51] / (wt[51]); + acentric_i[51] = 0.0; + + // species 52: H2CN + Tci[52] = 1.316 * EPS[52]; + ai[52] = (5.55 * avogadro * avogadro * EPS[52] * boltzmann * 1e-24 * SIG[52] * + SIG[52] * SIG[52]) / + (wt[52] * wt[52]); + bi[52] = 0.855 * avogadro * 1e-24 * SIG[52] * SIG[52] * SIG[52] / (wt[52]); + acentric_i[52] = 0.0; + + // species 53: CH3NO2 + Tci[53] = 1.316 * EPS[53]; + ai[53] = (5.55 * avogadro * avogadro * EPS[53] * boltzmann * 1e-24 * SIG[53] * + SIG[53] * SIG[53]) / + (wt[53] * wt[53]); + bi[53] = 0.855 * avogadro * 1e-24 * SIG[53] * SIG[53] * SIG[53] / (wt[53]); + acentric_i[53] = 0.0; + + // species 54: NC3H7O2 + Tci[54] = 1.316 * EPS[54]; + ai[54] = (5.55 * avogadro * avogadro * EPS[54] * boltzmann * 1e-24 * SIG[54] * + SIG[54] * SIG[54]) / + (wt[54] * wt[54]); + bi[54] = 0.855 * avogadro * 1e-24 * SIG[54] * SIG[54] * SIG[54] / (wt[54]); + acentric_i[54] = 0.0; + + // species 55: IC3H7 + Tci[55] = 1.316 * EPS[55]; + ai[55] = (5.55 * avogadro * avogadro * EPS[55] * boltzmann * 1e-24 * SIG[55] * + SIG[55] * SIG[55]) / + (wt[55] * wt[55]); + bi[55] = 0.855 * avogadro * 1e-24 * SIG[55] * SIG[55] * SIG[55] / (wt[55]); + acentric_i[55] = 0.0; + + // species 56: C3H6 + Tci[56] = 1.316 * EPS[56]; + ai[56] = (5.55 * avogadro * avogadro * EPS[56] * boltzmann * 1e-24 * SIG[56] * + SIG[56] * SIG[56]) / + (wt[56] * wt[56]); + bi[56] = 0.855 * avogadro * 1e-24 * SIG[56] * SIG[56] * SIG[56] / (wt[56]); + acentric_i[56] = 0.0; + + // species 57: C3H6OOH1-3 + Tci[57] = 1.316 * EPS[57]; + ai[57] = (5.55 * avogadro * avogadro * EPS[57] * boltzmann * 1e-24 * SIG[57] * + SIG[57] * SIG[57]) / + (wt[57] * wt[57]); + bi[57] = 0.855 * avogadro * 1e-24 * SIG[57] * SIG[57] * SIG[57] / (wt[57]); + acentric_i[57] = 0.0; + + // species 58: C3H6OOH1-3O2 + Tci[58] = 1.316 * EPS[58]; + ai[58] = (5.55 * avogadro * avogadro * EPS[58] * boltzmann * 1e-24 * SIG[58] * + SIG[58] * SIG[58]) / + (wt[58] * wt[58]); + bi[58] = 0.855 * avogadro * 1e-24 * SIG[58] * SIG[58] * SIG[58] / (wt[58]); + acentric_i[58] = 0.0; + + // species 59: OCHCH2CH2O + Tci[59] = 1.316 * EPS[59]; + ai[59] = (5.55 * avogadro * avogadro * EPS[59] * boltzmann * 1e-24 * SIG[59] * + SIG[59] * SIG[59]) / + (wt[59] * wt[59]); + bi[59] = 0.855 * avogadro * 1e-24 * SIG[59] * SIG[59] * SIG[59] / (wt[59]); + acentric_i[59] = 0.0; + + // species 60: C3KET13 + Tci[60] = 1.316 * EPS[60]; + ai[60] = (5.55 * avogadro * avogadro * EPS[60] * boltzmann * 1e-24 * SIG[60] * + SIG[60] * SIG[60]) / + (wt[60] * wt[60]); + bi[60] = 0.855 * avogadro * 1e-24 * SIG[60] * SIG[60] * SIG[60] / (wt[60]); + acentric_i[60] = 0.0; +} + +// compute the critical parameter quantities for each species for SRK +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_CRITPARAMS_SRK( + amrex::Real* sqrtOneOverTc, + amrex::Real* sqrtAsti, + amrex::Real* Bi, + amrex::Real* Fomega) +{ + + // species 0: HE + // Computed from Lennard-Jones + sqrtOneOverTc[0] = 2.5772648052415e-01; + sqrtAsti[0] = 6.2844007090478e+04; + Bi[0] = 2.5602511530151e+00; + Fomega[0] = 4.8508000000000e-01; + + // species 1: H2 + // Imported from NIST + sqrtOneOverTc[1] = 1.7369646834812e-01; + sqrtAsti[1] = 2.4824229305911e+05; + Bi[1] = 9.1362254169923e+00; + Fomega[1] = 1.3798618890700e-01; + + // species 2: H + // Computed from Lennard-Jones + sqrtOneOverTc[2] = 3.7454556916310e-02; + sqrtAsti[2] = 9.6066711057883e+05; + Bi[2] = 3.1820722977240e+00; + Fomega[2] = 4.8508000000000e-01; + + // species 3: O + // Computed from Lennard-Jones + sqrtOneOverTc[3] = 5.6780796082280e-02; + sqrtAsti[3] = 6.2473320482605e+04; + Bi[3] = 4.9088448949850e-01; + Fomega[3] = 4.8508000000000e-01; + + // species 4: OH + // Computed from Lennard-Jones + sqrtOneOverTc[4] = 3.8427060526017e-02; + sqrtAsti[4] = 9.2145910697959e+04; + Bi[4] = 5.1993435179619e-01; + Fomega[4] = 4.8508000000000e-01; + + // species 5: H2O + // Imported from NIST + sqrtOneOverTc[5] = 3.9311140369715e-02; + sqrtAsti[5] = 1.3145468419592e+05; + Bi[5] = 1.1727204136223e+00; + Fomega[5] = 1.0013577274636e+00; + + // species 6: O2 + // Imported from NIST + sqrtOneOverTc[6] = 8.0430717653241e-02; + sqrtAsti[6] = 3.6980081924740e+04; + Bi[6] = 6.9005216444999e-01; + Fomega[6] = 5.1945301904908e-01; + + // species 7: N2 + // Imported from NIST + sqrtOneOverTc[7] = 8.9019282240563e-02; + sqrtAsti[7] = 4.2022983929562e+04; + Bi[7] = 9.5560052221563e-01; + Fomega[7] = 5.4259343186608e-01; + + // species 8: AR + // Imported from NIST + sqrtOneOverTc[8] = 8.1416597423011e-02; + sqrtAsti[8] = 2.9333346340060e+04; + Bi[8] = 5.5540880812616e-01; + Fomega[8] = 4.8197599354800e-01; + + // species 9: H2O2 + // Computed from Lennard-Jones + sqrtOneOverTc[9] = 2.3627570169407e-02; + sqrtAsti[9] = 1.0253574583963e+05; + Bi[9] = 4.8678900280706e-01; + Fomega[9] = 4.8508000000000e-01; + + // species 10: HO2 + // Computed from Lennard-Jones + sqrtOneOverTc[10] = 2.8090463924657e-02; + sqrtAsti[10] = 8.6791277921411e+04; + Bi[10] = 4.7836260597070e-01; + Fomega[10] = 4.8508000000000e-01; + + // species 11: NH3 + // Computed from Lennard-Jones + sqrtOneOverTc[11] = 3.9746557257596e-02; + sqrtAsti[11] = 1.0711394012187e+05; + Bi[11] = 7.5270623103672e-01; + Fomega[11] = 4.8508000000000e-01; + + // species 12: NH2 + // Computed from Lennard-Jones + sqrtOneOverTc[12] = 9.7460146948181e-02; + sqrtAsti[12] = 4.0142951449185e+04; + Bi[12] = 5.9801337160150e-01; + Fomega[12] = 4.8508000000000e-01; + + // species 13: NO2 + // Computed from Lennard-Jones + sqrtOneOverTc[13] = 4.7727154637225e-02; + sqrtAsti[13] = 4.9995613193970e+04; + Bi[13] = 6.3869609267965e-01; + Fomega[13] = 4.8508000000000e-01; + + // species 14: HONO + // Computed from Lennard-Jones + sqrtOneOverTc[14] = 4.6594862360960e-02; + sqrtAsti[14] = 5.2077608058913e+04; + Bi[14] = 6.7497925819441e-01; + Fomega[14] = 4.8508000000000e-01; + + // species 15: NH + // Computed from Lennard-Jones + sqrtOneOverTc[15] = 9.7460146948181e-02; + sqrtAsti[15] = 4.2837862875144e+04; + Bi[15] = 6.3815972382091e-01; + Fomega[15] = 4.8508000000000e-01; + + // species 16: N + // Computed from Lennard-Jones + sqrtOneOverTc[16] = 1.0316275924140e-01; + sqrtAsti[16] = 6.0285687155885e+04; + Bi[16] = 1.3210333959728e+00; + Fomega[16] = 4.8508000000000e-01; + + // species 17: HNO + // Computed from Lennard-Jones + sqrtOneOverTc[17] = 6.6857109237576e-02; + sqrtAsti[17] = 4.4519183095672e+04; + Bi[17] = 6.6994890773223e-01; + Fomega[17] = 4.8508000000000e-01; + + // species 18: NO + // Imported from NIST + sqrtOneOverTc[18] = 7.4535599249993e-02; + sqrtAsti[18] = 4.0510614916903e+04; + Bi[18] = 6.6687106751983e-01; + Fomega[18] = 1.3368144381880e+00; + + // species 19: H2NO + // Computed from Lennard-Jones + sqrtOneOverTc[19] = 8.0693142212399e-02; + sqrtAsti[19] = 3.6666076796368e+04; + Bi[19] = 6.8351009548490e-01; + Fomega[19] = 4.8508000000000e-01; + + // species 20: NNH + // Computed from Lennard-Jones + sqrtOneOverTc[20] = 1.0316275924140e-01; + sqrtAsti[20] = 3.5953112317966e+04; + Bi[20] = 9.7351031583063e-01; + Fomega[20] = 4.8508000000000e-01; + + // species 21: N2O + // Imported from NIST + sqrtOneOverTc[21] = 5.6832861622539e-02; + sqrtAsti[21] = 4.4894507333531e+04; + Bi[21] = 6.9844955486412e-01; + Fomega[21] = 7.3247646842800e-01; + + // species 22: N2H2 + // Computed from Lennard-Jones + sqrtOneOverTc[22] = 1.0316275924140e-01; + sqrtAsti[22] = 3.4746294561838e+04; + Bi[22] = 9.4083304648806e-01; + Fomega[22] = 4.8508000000000e-01; + + // species 23: N2H3 + // Computed from Lennard-Jones + sqrtOneOverTc[23] = 6.1639209090192e-02; + sqrtAsti[23] = 5.8500221172854e+04; + Bi[23] = 9.8405007346676e-01; + Fomega[23] = 4.8508000000000e-01; + + // species 24: N2H4 + // Computed from Lennard-Jones + sqrtOneOverTc[24] = 6.0882871132455e-02; + sqrtAsti[24] = 6.4796713909941e+04; + Bi[24] = 1.2160862543432e+00; + Fomega[24] = 4.8508000000000e-01; + + // species 25: CO2 + // Imported from NIST + sqrtOneOverTc[25] = 5.7342616962522e-02; + sqrtAsti[25] = 4.3745610142919e+04; + Bi[25] = 6.7506167841745e-01; + Fomega[25] = 8.2653709187500e-01; + + // species 26: CO + // Imported from NIST + sqrtOneOverTc[26] = 8.6759935530451e-02; + sqrtAsti[26] = 4.3619324712923e+04; + Bi[26] = 9.7786303823350e-01; + Fomega[26] = 5.5459948367500e-01; + + // species 27: CH4 + // Imported from NIST + sqrtOneOverTc[27] = 7.2440948474968e-02; + sqrtAsti[27] = 9.5215046085708e+04; + Bi[27] = 1.8605203320660e+00; + Fomega[27] = 5.0213035482700e-01; + + // species 28: CH3 + // Computed from Lennard-Jones + sqrtOneOverTc[28] = 7.2642504557751e-02; + sqrtAsti[28] = 9.8558148656101e+04; + Bi[28] = 1.8791630452967e+00; + Fomega[28] = 4.8508000000000e-01; + + // species 29: CH3O2 + // Computed from Lennard-Jones + sqrtOneOverTc[29] = 3.9713545161155e-02; + sqrtAsti[29] = 5.3805910231999e+04; + Bi[29] = 5.2364179126799e-01; + Fomega[29] = 4.8508000000000e-01; + + // species 30: CH3O2H + // Computed from Lennard-Jones + sqrtOneOverTc[30] = 3.9713545161155e-02; + sqrtAsti[30] = 5.2676950436952e+04; + Bi[30] = 5.1265469845980e-01; + Fomega[30] = 4.8508000000000e-01; + + // species 31: CH2 + // Computed from Lennard-Jones + sqrtOneOverTc[31] = 7.2642504557751e-02; + sqrtAsti[31] = 1.0564067619908e+05; + Bi[31] = 2.0142023516102e+00; + Fomega[31] = 4.8508000000000e-01; + + // species 32: HCO + // Computed from Lennard-Jones + sqrtOneOverTc[32] = 3.9062261583604e-02; + sqrtAsti[32] = 8.7202351509582e+04; + Bi[32] = 8.2098075206475e-01; + Fomega[32] = 4.8508000000000e-01; + + // species 33: CH2O + // Computed from Lennard-Jones + sqrtOneOverTc[33] = 3.9062261583604e-02; + sqrtAsti[33] = 8.4274889632487e+04; + Bi[33] = 7.9341968505345e-01; + Fomega[33] = 4.8508000000000e-01; + + // species 34: C2H4 + // Imported from NIST + sqrtOneOverTc[34] = 5.9513267432530e-02; + sqrtAsti[34] = 7.7056842134487e+04; + Bi[34] = 1.4381805192666e+00; + Fomega[34] = 6.1893034120300e-01; + + // species 35: CH3O + // Computed from Lennard-Jones + sqrtOneOverTc[35] = 4.2687825036676e-02; + sqrtAsti[35] = 7.7751566794340e+04; + Bi[35] = 8.3360142526260e-01; + Fomega[35] = 4.8508000000000e-01; + + // species 36: CH2O2H + // Computed from Lennard-Jones + sqrtOneOverTc[36] = 5.6457147267382e-02; + sqrtAsti[36] = 3.5833715343103e+04; + Bi[36] = 4.6937349060695e-01; + Fomega[36] = 4.8508000000000e-01; + + // species 37: CH3OH + // Imported from NIST + sqrtOneOverTc[37] = 4.4166578333598e-02; + sqrtAsti[37] = 9.6654647783180e+04; + Bi[37] = 1.4233811698894e+00; + Fomega[37] = 1.3133918400750e+00; + + // species 38: C2H5 + // Computed from Lennard-Jones + sqrtOneOverTc[38] = 5.5409528387934e-02; + sqrtAsti[38] = 8.1871984438529e+04; + Bi[38] = 1.4583419820767e+00; + Fomega[38] = 4.8508000000000e-01; + + // species 39: C2H6 + // Imported from NIST + sqrtOneOverTc[39] = 5.7229819101749e-02; + sqrtAsti[39] = 7.9078494187583e+04; + Bi[39] = 1.5012924285481e+00; + Fomega[39] = 6.3721234098700e-01; + + // species 40: C2H3 + // Computed from Lennard-Jones + sqrtOneOverTc[40] = 5.3518438102537e-02; + sqrtAsti[40] = 7.2030979346866e+04; + Bi[40] = 9.8003792419460e-01; + Fomega[40] = 4.8508000000000e-01; + + // species 41: CH2CHO + // Computed from Lennard-Jones + sqrtOneOverTc[41] = 4.1747340173827e-02; + sqrtAsti[41] = 6.3965473795593e+04; + Bi[41] = 7.4845537905146e-01; + Fomega[41] = 4.8508000000000e-01; + + // species 42: CH2CO + // Computed from Lennard-Jones + sqrtOneOverTc[42] = 4.1747340173827e-02; + sqrtAsti[42] = 6.5499293944176e+04; + Bi[42] = 7.6640249759188e-01; + Fomega[42] = 4.8508000000000e-01; + + // species 43: C2H2 + // Imported from NIST + sqrtOneOverTc[43] = 5.6952558345025e-02; + sqrtAsti[43] = 8.2318059295808e+04; + Bi[43] = 1.3950602011188e+00; + Fomega[43] = 7.7293553202700e-01; + + // species 44: CH2OH + // Computed from Lennard-Jones + sqrtOneOverTc[44] = 4.2687825036676e-02; + sqrtAsti[44] = 7.7751566794340e+04; + Bi[44] = 8.3360142526260e-01; + Fomega[44] = 4.8508000000000e-01; + + // species 45: C2H5O2 + // Computed from Lennard-Jones + sqrtOneOverTc[45] = 4.0183345726875e-02; + sqrtAsti[45] = 5.4848704488029e+04; + Bi[45] = 7.2322940320580e-01; + Fomega[45] = 4.8508000000000e-01; + + // species 46: C2H5O2H + // Computed from Lennard-Jones + sqrtOneOverTc[46] = 4.0183345726875e-02; + sqrtAsti[46] = 5.3957947670927e+04; + Bi[46] = 7.1148397499107e-01; + Fomega[46] = 4.8508000000000e-01; + + // species 47: C2H5O + // Computed from Lennard-Jones + sqrtOneOverTc[47] = 4.0183345726875e-02; + sqrtAsti[47] = 7.4322848938973e+04; + Bi[47] = 9.8001347861224e-01; + Fomega[47] = 4.8508000000000e-01; + + // species 48: CH3CHO + // Computed from Lennard-Jones + sqrtOneOverTc[48] = 4.1747340173827e-02; + sqrtAsti[48] = 6.2501845947638e+04; + Bi[48] = 7.3132957554014e-01; + Fomega[48] = 4.8508000000000e-01; + + // species 49: HCCO + // Computed from Lennard-Jones + sqrtOneOverTc[49] = 7.1174827921716e-02; + sqrtAsti[49] = 1.9669985462832e+04; + Bi[49] = 1.9608582502049e-01; + Fomega[49] = 4.8508000000000e-01; + + // species 50: C3H8 + // Imported from NIST + sqrtOneOverTc[50] = 5.1999471688051e-02; + sqrtAsti[50] = 6.9950481594105e+04; + Bi[50] = 1.4221945108313e+00; + Fomega[50] = 7.1743553324800e-01; + + // species 51: NC3H7 + // Computed from Lennard-Jones + sqrtOneOverTc[51] = 5.0045411792091e-02; + sqrtAsti[51] = 7.1088330670696e+04; + Bi[51] = 1.3297987480424e+00; + Fomega[51] = 4.8508000000000e-01; + + // species 52: H2CN + // Computed from Lennard-Jones + sqrtOneOverTc[52] = 3.6543986531122e-02; + sqrtAsti[52] = 9.8100298803377e+04; + Bi[52] = 8.7852052396045e-01; + Fomega[52] = 4.8508000000000e-01; + + // species 53: CH3NO2 + // Computed from Lennard-Jones + sqrtOneOverTc[53] = 5.7181295893460e-02; + sqrtAsti[53] = 3.1206209970831e+04; + Bi[53] = 4.7391330630245e-01; + Fomega[53] = 4.8508000000000e-01; + + // species 54: NC3H7O2 + // Computed from Lennard-Jones + sqrtOneOverTc[54] = 3.9725915055603e-02; + sqrtAsti[54] = 5.4466281669932e+04; + Bi[54] = 8.5716092689980e-01; + Fomega[54] = 4.8508000000000e-01; + + // species 55: IC3H7 + // Computed from Lennard-Jones + sqrtOneOverTc[55] = 5.0045411792091e-02; + sqrtAsti[55] = 7.1088330670696e+04; + Bi[55] = 1.3297987480424e+00; + Fomega[55] = 4.8508000000000e-01; + + // species 56: C3H6 + // Computed from Lennard-Jones + sqrtOneOverTc[56] = 4.9686424745000e-02; + sqrtAsti[56] = 5.8544768922587e+04; + Bi[56] = 8.6822458126929e-01; + Fomega[56] = 4.8508000000000e-01; + + // species 57: C3H6OOH1-3 + // Computed from Lennard-Jones + sqrtOneOverTc[57] = 4.1785693273485e-02; + sqrtAsti[57] = 4.6590556060911e+04; + Bi[57] = 6.9392111536562e-01; + Fomega[57] = 4.8508000000000e-01; + + // species 58: C3H6OOH1-3O2 + // Computed from Lennard-Jones + sqrtOneOverTc[58] = 4.1785693273485e-02; + sqrtAsti[58] = 3.2668861959618e+04; + Bi[58] = 4.8657099303785e-01; + Fomega[58] = 4.8508000000000e-01; + + // species 59: OCHCH2CH2O + // Computed from Lennard-Jones + sqrtOneOverTc[59] = 4.0648109382541e-02; + sqrtAsti[59] = 5.4699201796886e+04; + Bi[59] = 8.8080965797820e-01; + Fomega[59] = 4.8508000000000e-01; + + // species 60: C3KET13 + // Computed from Lennard-Jones + sqrtOneOverTc[60] = 4.0459404589794e-02; + sqrtAsti[60] = 4.4712582072426e+04; + Bi[60] = 7.1880575976195e-01; + Fomega[60] = 4.8508000000000e-01; +} + +// gauss-jordan solver external routine +// Replace this routine with the one generated by the Gauss Jordan solver of DW +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +sgjsolve(amrex::Real* /*A*/, amrex::Real* /*x*/, amrex::Real* /*b*/) +{ + amrex::Abort("sgjsolve not implemented, choose a different solver "); +} + +// Replace this routine with the one generated by the Gauss Jordan solver of DW +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +sgjsolve_simplified(amrex::Real* /*A*/, amrex::Real* /*x*/, amrex::Real* /*b*/) +{ + amrex::Abort( + "sgjsolve_simplified not implemented, choose a different solver "); +} + +#endif diff --git a/Mechanisms/C3MechLite/1_000atm/mechanism.cpp b/Mechanisms/C3MechLite/1_000atm/mechanism.cpp new file mode 100644 index 000000000..4d536014d --- /dev/null +++ b/Mechanisms/C3MechLite/1_000atm/mechanism.cpp @@ -0,0 +1,1130 @@ +#include "mechanism.H" +const int rmap[NUM_REACTIONS] = { + 10, 13, 26, 27, 28, 34, 42, 51, 76, 83, 84, 113, 114, 135, 136, + 137, 138, 150, 198, 226, 245, 270, 273, 274, 387, 399, 431, 493, 30, 438, + 0, 4, 6, 7, 8, 12, 29, 124, 125, 334, 341, 365, 382, 400, 411, + 429, 456, 1, 2, 3, 5, 9, 11, 14, 15, 16, 17, 18, 19, 20, + 21, 22, 23, 24, 25, 31, 32, 33, 35, 36, 37, 38, 39, 40, 41, + 43, 44, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, + 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, + 74, 75, 77, 78, 79, 80, 81, 82, 85, 86, 87, 88, 89, 90, 91, + 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, + 107, 108, 109, 110, 111, 112, 115, 116, 117, 118, 119, 120, 121, 122, 123, + 126, 127, 128, 129, 130, 131, 132, 133, 134, 139, 140, 141, 142, 143, 144, + 145, 146, 147, 148, 149, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, + 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, + 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, + 191, 192, 193, 194, 195, 196, 197, 199, 200, 201, 202, 203, 204, 205, 206, + 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, + 222, 223, 224, 225, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, + 238, 239, 240, 241, 242, 243, 244, 246, 247, 248, 249, 250, 251, 252, 253, + 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, + 269, 271, 272, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, + 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, + 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, + 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, + 332, 333, 335, 336, 337, 338, 339, 340, 342, 343, 344, 345, 346, 347, 348, + 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, + 364, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, + 380, 381, 383, 384, 385, 386, 388, 389, 390, 391, 392, 393, 394, 395, 396, + 397, 398, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 412, 413, 414, + 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 430, + 432, 433, 434, 435, 436, 437, 439, 440, 441, 442, 443, 444, 445, 446, 447, + 448, 449, 450, 451, 452, 453, 454, 455, 457, 458, 459, 460, 461, 462, 463, + 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, + 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 494, + 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, + 510, 511, 512, 513, 514, 515, 516, 517}; + +// Returns 0-based map of reaction order +void +GET_RMAP(int* _rmap) +{ + for (int j = 0; j < NUM_REACTIONS; ++j) { + _rmap[j] = rmap[j]; + } +} + +// Returns a count of gas species in a gas reaction, and their indices +// and stoichiometric coefficients. (Eq 50) +void +CKINU(const int i, int& nspec, int ki[], int nu[]) +{ + const int ns[NUM_GAS_REACTIONS] = { + 2, 4, 4, 4, 2, 3, 3, 3, 2, 4, 3, 3, 3, 2, 4, 4, 4, 4, 4, 4, 3, 4, 4, 4, 3, + 3, 3, 3, 3, 3, 3, 4, 4, 4, 3, 4, 4, 4, 4, 4, 4, 3, 3, 4, 4, 4, 4, 4, 3, 3, + 4, 3, 4, 4, 3, 2, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 4, 3, 4, 3, 5, 4, + 4, 3, 3, 4, 4, 4, 4, 4, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, + 4, 4, 4, 4, 4, 4, 4, 3, 4, 4, 4, 4, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 5, 3, + 3, 4, 4, 4, 4, 4, 3, 4, 5, 3, 3, 3, 3, 2, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, + 3, 4, 3, 4, 3, 4, 4, 4, 4, 4, 4, 3, 4, 3, 4, 4, 4, 4, 4, 4, 4, 5, 3, 3, 4, + 4, 4, 4, 4, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 4, + 4, 4, 4, 5, 4, 4, 4, 4, 3, 4, 3, 4, 4, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 5, 4, + 4, 3, 3, 3, 4, 4, 4, 4, 4, 4, 5, 5, 3, 3, 4, 4, 4, 4, 4, 5, 3, 4, 4, 4, 4, + 4, 4, 4, 4, 5, 4, 4, 4, 4, 5, 5, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 4, 4, 3, 3, + 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, + 4, 4, 3, 3, 2, 3, 3, 4, 3, 3, 3, 3, 6, 6, 4, 4, 4, 4, 4, 3, 3, 4, 4, 4, 3, + 4, 3, 3, 4, 4, 4, 4, 4, 4, 3, 4, 4, 4, 4, 4, 4, 3, 4, 4, 4, 3, 3, 4, 4, 4, + 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 4, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, + 3, 3, 4, 4, 4, 4, 4, 2, 4, 4, 4, 4, 2, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, + 3, 4, 4, 4, 4, 4, 4, 4, 4, 5, 4, 3, 4, 4, 4, 4, 4, 4, 3, 4, 4, 4, 4, 4, 4, + 4, 4, 4, 4, 3, 4, 3, 4, 4, 4, 3, 4, 4, 3, 4, 4, 3, 4, 4, 4, 4, 3, 4, 4, 4, + 4, 4, 4, 4, 4, 3, 3, 4, 4, 4, 4, 4, 4, 4, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 5, + 4, 5, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 4, 4, 4, 4, 4, + 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4}; + const int kiv[NUM_GAS_REACTIONS * 6] = { + 1, 2, 0, 0, 0, 0, 1, 3, 2, 4, 0, 0, 1, 3, 2, 4, 0, 0, 1, + 4, 2, 5, 0, 0, 2, 1, 0, 0, 0, 0, 2, 6, 4, 0, 0, 0, 2, 3, + 4, 0, 0, 0, 2, 4, 5, 0, 0, 0, 3, 6, 0, 0, 0, 0, 2, 6, 3, + 4, 0, 0, 2, 4, 5, 0, 0, 0, 4, 5, 3, 0, 0, 0, 2, 3, 4, 0, + 0, 0, 9, 4, 0, 0, 0, 0, 2, 9, 5, 4, 0, 0, 2, 9, 1, 10, 0, + 0, 9, 3, 10, 4, 0, 0, 9, 4, 5, 10, 0, 0, 9, 4, 5, 10, 0, 0, + 2, 10, 1, 6, 0, 0, 2, 10, 4, 0, 0, 0, 10, 3, 6, 4, 0, 0, 10, + 4, 5, 6, 0, 0, 10, 4, 5, 6, 0, 0, 10, 9, 6, 0, 0, 0, 10, 6, + 4, 0, 0, 0, 2, 6, 10, 0, 0, 0, 2, 6, 10, 0, 0, 0, 2, 6, 10, + 0, 0, 0, 2, 6, 10, 0, 0, 0, 26, 3, 25, 0, 0, 0, 26, 4, 25, 2, + 0, 0, 26, 10, 25, 4, 0, 0, 26, 6, 25, 3, 0, 0, 28, 2, 27, 0, 0, + 0, 27, 2, 28, 1, 0, 0, 27, 3, 28, 4, 0, 0, 27, 4, 28, 5, 0, 0, + 27, 10, 28, 9, 0, 0, 29, 27, 28, 30, 0, 0, 28, 10, 27, 6, 0, 0, 31, + 27, 28, 0, 0, 0, 31, 2, 28, 0, 0, 0, 31, 6, 25, 2, 0, 0, 31, 6, + 33, 3, 0, 0, 31, 3, 26, 2, 0, 0, 31, 1, 28, 2, 0, 0, 31, 4, 33, + 2, 0, 0, 31, 43, 2, 0, 0, 0, 31, 43, 1, 0, 0, 0, 31, 28, 34, 2, + 0, 0, 28, 6, 29, 0, 0, 0, 28, 6, 35, 3, 0, 0, 28, 6, 33, 4, 0, + 0, 29, 33, 4, 0, 0, 0, 29, 36, 0, 0, 0, 0, 28, 3, 33, 2, 0, 0, + 28, 4, 31, 5, 0, 0, 28, 4, 33, 1, 0, 0, 28, 4, 44, 2, 0, 0, 28, + 4, 35, 2, 0, 0, 28, 10, 35, 4, 0, 0, 29, 3, 35, 6, 0, 0, 29, 2, + 35, 4, 0, 0, 29, 10, 30, 6, 0, 0, 29, 4, 35, 10, 0, 0, 29, 4, 37, + 6, 0, 0, 28, 29, 33, 37, 0, 0, 29, 10, 33, 5, 6, 0, 30, 10, 29, 9, + 0, 0, 28, 29, 35, 0, 0, 0, 29, 33, 37, 6, 0, 0, 29, 35, 6, 0, 0, + 0, 30, 2, 33, 1, 4, 0, 30, 2, 29, 1, 0, 0, 30, 2, 35, 5, 0, 0, + 30, 35, 4, 0, 0, 0, 36, 33, 4, 0, 0, 0, 35, 4, 33, 5, 0, 0, 30, + 3, 36, 4, 0, 0, 30, 3, 29, 4, 0, 0, 30, 4, 29, 5, 0, 0, 30, 4, + 36, 5, 0, 0, 37, 28, 4, 0, 0, 0, 37, 44, 2, 0, 0, 0, 37, 2, 44, + 1, 0, 0, 37, 2, 35, 1, 0, 0, 37, 3, 35, 4, 0, 0, 37, 3, 44, 4, + 0, 0, 37, 4, 35, 5, 0, 0, 37, 4, 44, 5, 0, 0, 35, 10, 37, 6, 0, + 0, 37, 6, 44, 10, 0, 0, 37, 10, 35, 9, 0, 0, 37, 10, 44, 9, 0, 0, + 28, 37, 35, 27, 0, 0, 37, 32, 33, 44, 0, 0, 35, 37, 44, 37, 0, 0, 29, + 37, 35, 30, 0, 0, 44, 6, 33, 10, 0, 0, 44, 6, 33, 10, 0, 0, 44, 2, + 33, 1, 0, 0, 44, 10, 33, 9, 0, 0, 44, 29, 33, 30, 0, 0, 44, 35, 33, + 37, 0, 0, 44, 4, 33, 5, 0, 0, 44, 3, 33, 4, 0, 0, 44, 33, 37, 0, + 0, 0, 35, 6, 33, 10, 0, 0, 35, 2, 33, 1, 0, 0, 35, 10, 33, 9, 0, + 0, 28, 35, 33, 27, 0, 0, 35, 33, 37, 0, 0, 0, 2, 32, 33, 0, 0, 0, + 26, 1, 33, 0, 0, 0, 33, 6, 32, 10, 0, 0, 33, 3, 32, 4, 0, 0, 33, + 2, 1, 32, 0, 0, 33, 4, 5, 32, 0, 0, 33, 10, 9, 32, 0, 0, 33, 28, + 27, 32, 0, 0, 33, 35, 37, 32, 0, 0, 33, 29, 30, 32, 0, 0, 33, 4, 26, + 2, 5, 0, 33, 26, 1, 0, 0, 0, 32, 26, 2, 0, 0, 0, 32, 6, 26, 10, + 0, 0, 32, 3, 26, 4, 0, 0, 2, 32, 26, 1, 0, 0, 32, 4, 26, 5, 0, + 0, 28, 32, 27, 26, 0, 0, 32, 33, 26, 0, 0, 0, 32, 3, 25, 2, 0, 0, + 32, 10, 25, 2, 4, 0, 32, 26, 1, 0, 0, 0, 44, 33, 2, 0, 0, 0, 35, + 33, 2, 0, 0, 0, 38, 2, 39, 0, 0, 0, 28, 39, 0, 0, 0, 0, 28, 38, + 2, 0, 0, 0, 39, 6, 38, 10, 0, 0, 39, 3, 38, 4, 0, 0, 39, 2, 38, + 1, 0, 0, 39, 2, 38, 1, 0, 0, 39, 4, 38, 5, 0, 0, 39, 10, 38, 9, + 0, 0, 39, 28, 38, 27, 0, 0, 39, 35, 38, 37, 0, 0, 39, 29, 38, 30, 0, + 0, 45, 39, 38, 46, 0, 0, 34, 2, 38, 0, 0, 0, 38, 2, 34, 1, 0, 0, + 34, 40, 38, 0, 0, 0, 38, 28, 34, 27, 0, 0, 38, 3, 47, 0, 0, 0, 38, + 3, 34, 4, 0, 0, 38, 4, 34, 5, 0, 0, 38, 4, 44, 28, 0, 0, 38, 10, + 47, 4, 0, 0, 38, 10, 34, 9, 0, 0, 38, 29, 47, 35, 0, 0, 38, 6, 45, + 0, 0, 0, 34, 10, 38, 6, 0, 0, 34, 10, 45, 0, 0, 0, 45, 2, 47, 4, + 0, 0, 45, 3, 47, 6, 0, 0, 45, 10, 46, 6, 0, 0, 45, 26, 47, 25, 0, + 0, 45, 28, 47, 35, 0, 0, 45, 27, 46, 28, 0, 0, 45, 33, 46, 32, 0, 0, + 45, 33, 46, 26, 2, 0, 38, 45, 47, 0, 0, 0, 45, 47, 6, 0, 0, 0, 46, + 2, 45, 1, 0, 0, 46, 2, 47, 5, 0, 0, 46, 3, 45, 4, 0, 0, 46, 4, + 45, 5, 0, 0, 46, 10, 45, 9, 0, 0, 46, 47, 4, 0, 0, 0, 40, 2, 34, + 0, 0, 0, 34, 6, 40, 10, 0, 0, 34, 2, 40, 1, 0, 0, 34, 4, 40, 5, + 0, 0, 34, 10, 40, 9, 0, 0, 34, 35, 40, 37, 0, 0, 34, 29, 40, 30, 0, + 0, 34, 45, 40, 46, 0, 0, 34, 28, 40, 27, 0, 0, 34, 28, 40, 27, 0, 0, + 34, 38, 40, 39, 0, 0, 34, 38, 40, 39, 0, 0, 34, 3, 28, 32, 0, 0, 34, + 3, 41, 2, 0, 0, 34, 3, 31, 33, 0, 0, 34, 3, 42, 1, 0, 0, 34, 4, + 33, 28, 0, 0, 34, 4, 48, 2, 0, 0, 43, 2, 40, 0, 0, 0, 40, 6, 41, + 3, 0, 0, 40, 6, 43, 10, 0, 0, 40, 6, 42, 4, 0, 0, 40, 6, 33, 32, + 0, 0, 40, 6, 33, 26, 2, 0, 40, 6, 35, 26, 0, 0, 40, 6, 28, 25, 0, + 0, 40, 2, 43, 1, 0, 0, 40, 28, 43, 27, 0, 0, 40, 43, 34, 0, 0, 0, + 40, 10, 41, 4, 0, 0, 40, 3, 41, 0, 0, 0, 40, 3, 43, 4, 0, 0, 40, + 32, 34, 26, 0, 0, 43, 6, 32, 0, 0, 0, 43, 6, 32, 0, 0, 0, 43, 29, + 41, 33, 0, 0, 43, 4, 42, 2, 0, 0, 43, 4, 28, 26, 0, 0, 43, 3, 31, + 26, 0, 0, 43, 3, 2, 49, 0, 0, 43, 10, 41, 3, 0, 0, 43, 10, 42, 4, + 0, 0, 43, 10, 33, 32, 0, 0, 43, 10, 33, 26, 2, 0, 43, 10, 35, 26, 0, + 0, 43, 10, 28, 25, 0, 0, 48, 28, 32, 0, 0, 0, 48, 27, 26, 0, 0, 0, + 48, 42, 1, 0, 0, 0, 48, 2, 41, 1, 0, 0, 48, 4, 41, 5, 0, 0, 48, + 10, 41, 9, 0, 0, 28, 48, 41, 27, 0, 0, 48, 29, 41, 30, 0, 0, 48, 29, + 41, 30, 0, 0, 41, 10, 33, 26, 5, 0, 41, 10, 33, 32, 4, 0, 41, 42, 2, + 0, 0, 0, 41, 28, 26, 0, 0, 0, 41, 2, 28, 32, 0, 0, 41, 4, 42, 5, + 0, 0, 41, 4, 44, 32, 0, 0, 41, 3, 33, 32, 0, 0, 41, 6, 42, 10, 0, + 0, 41, 6, 33, 26, 4, 0, 31, 26, 42, 0, 0, 0, 42, 2, 1, 49, 0, 0, + 42, 4, 5, 49, 0, 0, 42, 4, 5, 49, 0, 0, 42, 4, 44, 26, 0, 0, 42, + 4, 44, 26, 0, 0, 42, 4, 28, 25, 0, 0, 42, 2, 28, 26, 0, 0, 42, 6, + 33, 25, 0, 0, 42, 6, 26, 32, 4, 0, 42, 6, 49, 10, 0, 0, 42, 3, 31, + 25, 0, 0, 42, 28, 38, 26, 0, 0, 49, 6, 26, 4, 0, 0, 49, 6, 26, 25, + 2, 0, 49, 6, 26, 32, 3, 0, 49, 4, 42, 3, 0, 0, 49, 4, 33, 26, 0, + 0, 49, 4, 26, 2, 0, 0, 49, 4, 31, 25, 0, 0, 49, 3, 26, 2, 0, 0, + 31, 49, 40, 26, 0, 0, 2, 49, 31, 26, 0, 0, 49, 43, 26, 0, 0, 0, 48, + 2, 47, 0, 0, 0, 47, 33, 28, 0, 0, 0, 47, 6, 48, 10, 0, 0, 35, 32, + 37, 26, 0, 0, 50, 38, 28, 0, 0, 0, 2, 51, 50, 0, 0, 0, 2, 55, 50, + 0, 0, 0, 50, 55, 50, 51, 0, 0, 50, 6, 10, 51, 0, 0, 50, 2, 1, 51, + 0, 0, 50, 2, 1, 55, 0, 0, 50, 3, 51, 4, 0, 0, 50, 4, 5, 51, 0, + 0, 50, 4, 5, 55, 0, 0, 50, 10, 9, 51, 0, 0, 50, 10, 9, 55, 0, 0, + 50, 28, 27, 55, 0, 0, 50, 28, 27, 51, 0, 0, 40, 50, 34, 51, 0, 0, 38, + 50, 39, 51, 0, 0, 50, 29, 30, 51, 0, 0, 45, 50, 46, 51, 0, 0, 50, 6, + 10, 55, 0, 0, 50, 3, 55, 4, 0, 0, 40, 50, 34, 55, 0, 0, 38, 50, 39, + 55, 0, 0, 50, 29, 30, 55, 0, 0, 2, 55, 38, 28, 0, 0, 55, 4, 56, 5, + 0, 0, 55, 3, 28, 48, 0, 0, 55, 3, 56, 4, 0, 0, 51, 6, 56, 10, 0, + 0, 55, 6, 56, 10, 0, 0, 51, 6, 57, 0, 0, 0, 51, 6, 54, 0, 0, 0, + 54, 57, 0, 0, 0, 0, 57, 56, 10, 0, 0, 0, 57, 6, 58, 0, 0, 0, 57, + 6, 59, 4, 0, 0, 58, 60, 4, 0, 0, 0, 54, 56, 10, 0, 0, 0, 60, 59, + 4, 0, 0, 0, 59, 41, 33, 0, 0, 0, 60, 4, 42, 33, 5, 4, 60, 4, 48, + 26, 5, 4, 2, 51, 56, 1, 0, 0, 51, 4, 56, 5, 0, 0, 28, 51, 56, 27, + 0, 0, 2, 55, 56, 1, 0, 0, 34, 55, 38, 56, 0, 0, 41, 2, 48, 0, 0, + 0, 56, 40, 28, 0, 0, 0, 56, 3, 41, 28, 0, 0, 56, 3, 38, 32, 0, 0, + 56, 3, 34, 33, 0, 0, 56, 2, 51, 0, 0, 0, 56, 2, 34, 28, 0, 0, 56, + 2, 55, 0, 0, 0, 51, 34, 28, 0, 0, 0, 40, 33, 34, 32, 0, 0, 56, 4, + 28, 48, 0, 0, 43, 32, 40, 26, 0, 0, 34, 38, 56, 28, 0, 0, 40, 34, 43, + 38, 0, 0, 34, 51, 38, 56, 0, 0, 11, 2, 12, 0, 0, 0, 2, 11, 1, 12, + 0, 0, 11, 3, 12, 4, 0, 0, 11, 4, 5, 12, 0, 0, 10, 11, 9, 12, 0, + 0, 11, 13, 14, 12, 0, 0, 11, 13, 14, 12, 0, 0, 12, 2, 15, 0, 0, 0, + 2, 12, 1, 15, 0, 0, 12, 3, 15, 4, 0, 0, 12, 4, 5, 15, 0, 0, 12, + 15, 11, 0, 0, 0, 15, 16, 12, 0, 0, 0, 12, 3, 2, 17, 0, 0, 12, 3, + 1, 18, 0, 0, 12, 4, 2, 19, 0, 0, 12, 6, 17, 4, 0, 0, 12, 6, 19, + 3, 0, 0, 10, 12, 11, 6, 0, 0, 10, 12, 11, 6, 0, 0, 10, 12, 19, 4, + 0, 0, 10, 12, 5, 17, 0, 0, 12, 18, 20, 4, 0, 0, 12, 18, 5, 7, 0, + 0, 12, 13, 19, 18, 0, 0, 12, 13, 5, 21, 0, 0, 15, 12, 2, 22, 0, 0, + 16, 12, 2, 7, 0, 0, 16, 12, 1, 7, 0, 0, 12, 1, 22, 0, 0, 0, 12, + 11, 1, 23, 0, 0, 15, 2, 16, 0, 0, 0, 2, 15, 1, 16, 0, 0, 15, 3, + 16, 4, 0, 0, 15, 4, 5, 16, 0, 0, 15, 12, 16, 11, 0, 0, 15, 3, 2, + 18, 0, 0, 15, 4, 2, 17, 0, 0, 15, 4, 1, 18, 0, 0, 15, 6, 17, 3, + 0, 0, 15, 6, 18, 4, 0, 0, 15, 1, 7, 0, 0, 0, 15, 2, 7, 0, 0, + 0, 16, 15, 2, 7, 0, 0, 15, 18, 2, 21, 0, 0, 15, 18, 7, 4, 0, 0, + 15, 13, 17, 18, 0, 0, 15, 13, 21, 4, 0, 0, 7, 16, 0, 0, 0, 0, 16, + 4, 2, 18, 0, 0, 16, 6, 18, 3, 0, 0, 16, 18, 7, 3, 0, 0, 16, 18, + 7, 3, 0, 0, 12, 24, 0, 0, 0, 0, 2, 24, 1, 23, 0, 0, 24, 3, 23, + 4, 0, 0, 24, 4, 5, 23, 0, 0, 24, 6, 10, 23, 0, 0, 24, 12, 23, 11, + 0, 0, 24, 15, 23, 12, 0, 0, 16, 24, 23, 15, 0, 0, 24, 18, 17, 23, 0, + 0, 24, 13, 14, 23, 0, 0, 24, 3, 5, 22, 0, 0, 2, 24, 12, 11, 0, 0, + 23, 15, 12, 0, 0, 0, 23, 2, 22, 0, 0, 0, 2, 23, 1, 22, 0, 0, 23, + 3, 22, 4, 0, 0, 23, 4, 5, 22, 0, 0, 10, 23, 9, 22, 0, 0, 23, 15, + 22, 12, 0, 0, 23, 12, 22, 11, 0, 0, 2, 23, 15, 11, 0, 0, 23, 3, 17, + 12, 0, 0, 23, 3, 2, 12, 18, 0, 23, 4, 17, 11, 0, 0, 22, 2, 20, 0, + 0, 0, 2, 22, 1, 20, 0, 0, 22, 3, 20, 4, 0, 0, 22, 4, 5, 20, 0, + 0, 22, 15, 12, 20, 0, 0, 22, 12, 11, 20, 0, 0, 22, 18, 21, 12, 0, 0, + 20, 2, 7, 0, 0, 0, 20, 3, 7, 4, 0, 0, 20, 6, 10, 7, 0, 0, 10, + 20, 9, 7, 0, 0, 15, 20, 7, 12, 0, 0, 2, 20, 1, 7, 0, 0, 20, 4, + 5, 7, 0, 0, 20, 18, 17, 7, 0, 0, 12, 20, 7, 11, 0, 0, 20, 3, 15, + 18, 0, 0, 20, 3, 2, 21, 0, 0, 16, 3, 18, 0, 0, 0, 10, 18, 13, 4, + 0, 0, 18, 3, 13, 0, 0, 0, 2, 13, 18, 4, 0, 0, 13, 3, 18, 6, 0, + 0, 13, 3, 18, 6, 0, 0, 13, 18, 6, 0, 0, 0, 1, 13, 2, 14, 0, 0, + 10, 13, 14, 6, 0, 0, 21, 7, 3, 0, 0, 0, 2, 21, 7, 4, 0, 0, 2, + 21, 7, 4, 0, 0, 21, 3, 18, 0, 0, 0, 21, 3, 7, 6, 0, 0, 21, 4, + 10, 7, 0, 0, 21, 4, 17, 18, 0, 0, 21, 18, 7, 13, 0, 0, 17, 2, 18, + 0, 0, 0, 2, 17, 1, 18, 0, 0, 11, 18, 17, 12, 0, 0, 17, 3, 18, 4, + 0, 0, 17, 4, 5, 18, 0, 0, 17, 4, 5, 18, 0, 0, 17, 6, 10, 18, 0, + 0, 17, 13, 14, 18, 0, 0, 17, 4, 2, 14, 0, 0, 17, 5, 21, 0, 0, 0, + 19, 2, 17, 0, 0, 0, 2, 19, 1, 17, 0, 0, 19, 3, 17, 4, 0, 0, 19, + 4, 5, 17, 0, 0, 19, 6, 17, 10, 0, 0, 19, 10, 9, 17, 0, 0, 19, 13, + 17, 14, 0, 0, 19, 12, 17, 11, 0, 0, 19, 18, 17, 0, 0, 0, 18, 4, 14, + 0, 0, 0, 14, 3, 13, 4, 0, 0, 14, 4, 5, 13, 0, 0, 14, 5, 18, 13, + 0, 0, 2, 14, 5, 18, 0, 0, 26, 13, 25, 18, 0, 0, 26, 21, 25, 7, 0, + 0, 32, 18, 26, 17, 0, 0, 32, 17, 33, 18, 0, 0, 32, 13, 25, 2, 18, 0, + 32, 13, 26, 14, 0, 0, 32, 13, 26, 18, 4, 0, 27, 12, 28, 11, 0, 0, 27, + 13, 28, 14, 0, 0, 27, 13, 28, 14, 0, 0, 28, 12, 27, 15, 0, 0, 28, 12, + 31, 11, 0, 0, 28, 19, 35, 12, 0, 0, 28, 19, 27, 17, 0, 0, 28, 17, 27, + 18, 0, 0, 28, 18, 52, 4, 0, 0, 28, 13, 35, 18, 0, 0, 31, 13, 33, 18, + 0, 0, 35, 18, 33, 17, 0, 0, 35, 18, 33, 17, 0, 0, 35, 13, 33, 14, 0, + 0, 44, 13, 33, 14, 0, 0, 29, 18, 35, 13, 0, 0, 53, 28, 13, 0, 0, 0, + 53, 35, 18, 0, 0, 0, 37, 12, 35, 11, 0, 0, 37, 12, 44, 11, 0, 0, 44, + 12, 33, 11, 0, 0, 44, 12, 37, 15, 0, 0, 35, 12, 33, 11, 0, 0, 52, 6, + 33, 18, 0, 0, 39, 13, 38, 14, 0, 0, 39, 13, 38, 14, 0, 0, 38, 13, 47, + 18, 0, 0, 47, 18, 48, 17, 0, 0, 47, 13, 48, 14, 0, 0, 41, 13, 42, 14, + 0, 0, 45, 18, 47, 13, 0, 0, 34, 13, 40, 14, 0, 0, 42, 13, 49, 14, 0, + 0, 33, 13, 32, 14, 0, 0, 40, 13, 41, 18, 0, 0, 50, 13, 14, 51, 0, 0, + 50, 13, 14, 51, 0, 0, 50, 13, 14, 55, 0, 0, 50, 13, 14, 55, 0, 0, 17, + 51, 50, 18, 0, 0, 17, 55, 50, 18, 0, 0}; + const int nuv[NUM_GAS_REACTIONS * 6] = { + -1, 2, 0, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -2, 1, 0, 0, 0, 0, -2, -1, 2, 0, 0, 0, -1, -1, + 1, 0, 0, 0, -1, -1, 1, 0, 0, 0, -2, 1, 0, 0, 0, 0, -1, -1, 1, + 1, 0, 0, -1, -1, 1, 0, 0, 0, -2, 1, 1, 0, 0, 0, -1, -1, 1, 0, + 0, 0, -1, 2, 0, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, + -1, -1, 1, 1, 0, 0, -1, -1, 2, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -2, 1, 1, 0, 0, 0, -2, 1, + 2, 0, 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, + 0, 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 0, 0, + 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, + -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 2, 0, 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, 2, 0, 0, -1, -1, + 1, 1, 0, 0, -1, -1, 1, 2, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, + 1, 0, 0, -2, 1, 2, 0, 0, 0, -2, 1, 1, 0, 0, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, 1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, -1, -1, 1, 1, 0, 0, + -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, + 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, + 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 1, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 2, 0, 0, 0, -2, 1, 1, 1, 0, 0, -2, 2, 1, 0, 0, + 0, -1, -1, 1, 1, 1, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, + -1, 1, 1, 0, 0, 0, -1, 1, 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, + 1, 1, 0, 0, -1, 1, 1, 0, 0, 0, -1, 1, 1, 0, 0, 0, -1, -1, 1, + 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, + -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, + 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, + 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -2, 1, 1, 0, + 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, -1, 1, 1, 0, 0, -2, 1, 1, 0, 0, 0, -1, -1, 1, 0, 0, 0, + -1, -1, 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, + 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, + 1, 1, 0, -1, 1, 1, 0, 0, 0, -1, 1, 1, 0, 0, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, -1, 1, 1, 0, 0, -2, 1, 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, + -1, -1, 1, 1, 1, 0, -2, 2, 1, 0, 0, 0, -1, 1, 1, 0, 0, 0, -1, + 1, 1, 0, 0, 0, -1, -1, 1, 0, 0, 0, -2, 1, 0, 0, 0, 0, -2, 1, + 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, + 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, + -2, 1, 1, 0, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 0, 0, 0, -1, + -1, 1, 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-1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, + 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, + 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, + 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, + 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, + -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0, -1, + -1, 1, 1, 0, 0, -1, -1, 1, 1, 0, 0}; + if (i < 1) { + // Return max num species per reaction + nspec = 6; + } else { + if (i > NUM_GAS_REACTIONS) { + nspec = -1; + } else { + nspec = ns[i - 1]; + for (int j = 0; j < nspec; ++j) { + ki[j] = kiv[(i - 1) * 6 + j] + 1; + nu[j] = nuv[(i - 1) * 6 + j]; + } + } + } +} + +// Returns the progress rates of each reactions +// Given P, T, and mole fractions +void +CKKFKR( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real q_f[], + amrex::Real q_r[]) +{ + amrex::Real c[61]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 61; ++id) { + c[id] = x[id] * PORT; + } + + // convert to chemkin units + progressRateFR(q_f, q_r, c, T); + + // convert to chemkin units + for (int id = 0; id < 518; ++id) { + q_f[id] *= 1.0e-6; + q_r[id] *= 1.0e-6; + } +} + +// compute the progress rate for each reaction +// USES progressRate : todo switch to GPU +void +progressRateFR( + amrex::Real* q_f, amrex::Real* q_r, amrex::Real* sc, amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + // compute the Gibbs free energy + amrex::Real g_RT[61]; + gibbs(g_RT, T); + + amrex::Real sc_qss[1]; + comp_qfqr(q_f, q_r, sc, sc_qss, T, invT, logT); +} + +// save atomic weights into array +void +atomicWeight(amrex::Real* awt) +{ + awt[0] = 12.011000; // C + awt[1] = 1.008000; // H + awt[2] = 14.007000; // N + awt[3] = 15.999000; // O + awt[4] = 39.950000; // Ar + awt[5] = 4.002602; // He +} + +// get atomic weight for all elements +void +CKAWT(amrex::Real* awt) +{ + atomicWeight(awt); +} + +// Returns the elemental composition +// of the speciesi (mdim is num of elements) +void +CKNCF(int* ncf) +{ + int kd = 6; + // Zero ncf + for (int id = 0; id < kd * 61; ++id) { + ncf[id] = 0; + } + + // HE + ncf[0 * kd + 5] = 1; // He + + // H2 + ncf[1 * kd + 1] = 2; // H + + // H + ncf[2 * kd + 1] = 1; // H + + // O + ncf[3 * kd + 3] = 1; // O + + // OH + ncf[4 * kd + 1] = 1; // H + ncf[4 * kd + 3] = 1; // O + + // H2O + ncf[5 * kd + 1] = 2; // H + ncf[5 * kd + 3] = 1; // O + + // O2 + ncf[6 * kd + 3] = 2; // O + + // N2 + ncf[7 * kd + 2] = 2; // N + + // AR + ncf[8 * kd + 4] = 1; // Ar + + // H2O2 + ncf[9 * kd + 1] = 2; // H + ncf[9 * kd + 3] = 2; // O + + // HO2 + ncf[10 * kd + 1] = 1; // H + ncf[10 * kd + 3] = 2; // O + + // NH3 + ncf[11 * kd + 1] = 3; // H + ncf[11 * kd + 2] = 1; // N + + // NH2 + ncf[12 * kd + 1] = 2; // H + ncf[12 * kd + 2] = 1; // N + + // NO2 + ncf[13 * kd + 2] = 1; // N + ncf[13 * kd + 3] = 2; // O + + // HONO + ncf[14 * kd + 1] = 1; // H + ncf[14 * kd + 2] = 1; // N + ncf[14 * kd + 3] = 2; // O + + // NH + ncf[15 * kd + 1] = 1; // H + ncf[15 * kd + 2] = 1; // N + + // N + ncf[16 * kd + 2] = 1; // N + + // HNO + ncf[17 * kd + 1] = 1; // H + ncf[17 * kd + 2] = 1; // N + ncf[17 * kd + 3] = 1; // O + + // NO + ncf[18 * kd + 2] = 1; // N + ncf[18 * kd + 3] = 1; // O + + // H2NO + ncf[19 * kd + 1] = 2; // H + ncf[19 * kd + 2] = 1; // N + ncf[19 * kd + 3] = 1; // O + + // NNH + ncf[20 * kd + 1] = 1; // H + ncf[20 * kd + 2] = 2; // N + + // N2O + ncf[21 * kd + 2] = 2; // N + ncf[21 * kd + 3] = 1; // O + + // N2H2 + ncf[22 * kd + 1] = 2; // H + ncf[22 * kd + 2] = 2; // N + + // N2H3 + ncf[23 * kd + 1] = 3; // H + ncf[23 * kd + 2] = 2; // N + + // N2H4 + ncf[24 * kd + 1] = 4; // H + ncf[24 * kd + 2] = 2; // N + + // CO2 + ncf[25 * kd + 0] = 1; // C + ncf[25 * kd + 3] = 2; // O + + // CO + ncf[26 * kd + 0] = 1; // C + ncf[26 * kd + 3] = 1; // O + + // CH4 + ncf[27 * kd + 0] = 1; // C + ncf[27 * kd + 1] = 4; // H + + // CH3 + ncf[28 * kd + 0] = 1; // C + ncf[28 * kd + 1] = 3; // H + + // CH3O2 + ncf[29 * kd + 0] = 1; // C + ncf[29 * kd + 1] = 3; // H + ncf[29 * kd + 3] = 2; // O + + // CH3O2H + ncf[30 * kd + 0] = 1; // C + ncf[30 * kd + 1] = 4; // H + ncf[30 * kd + 3] = 2; // O + + // CH2 + ncf[31 * kd + 0] = 1; // C + ncf[31 * kd + 1] = 2; // H + + // HCO + ncf[32 * kd + 0] = 1; // C + ncf[32 * kd + 1] = 1; // H + ncf[32 * kd + 3] = 1; // O + + // CH2O + ncf[33 * kd + 0] = 1; // C + ncf[33 * kd + 1] = 2; // H + ncf[33 * kd + 3] = 1; // O + + // C2H4 + ncf[34 * kd + 0] = 2; // C + ncf[34 * kd + 1] = 4; // H + + // CH3O + ncf[35 * kd + 0] = 1; // C + ncf[35 * kd + 1] = 3; // H + ncf[35 * kd + 3] = 1; // O + + // CH2O2H + ncf[36 * kd + 0] = 1; // C + ncf[36 * kd + 1] = 3; // H + ncf[36 * kd + 3] = 2; // O + + // CH3OH + ncf[37 * kd + 0] = 1; // C + ncf[37 * kd + 1] = 4; // H + ncf[37 * kd + 3] = 1; // O + + // C2H5 + ncf[38 * kd + 0] = 2; // C + ncf[38 * kd + 1] = 5; // H + + // C2H6 + ncf[39 * kd + 0] = 2; // C + ncf[39 * kd + 1] = 6; // H + + // C2H3 + ncf[40 * kd + 0] = 2; // C + ncf[40 * kd + 1] = 3; // H + + // CH2CHO + ncf[41 * kd + 0] = 2; // C + ncf[41 * kd + 1] = 3; // H + ncf[41 * kd + 3] = 1; // O + + // CH2CO + ncf[42 * kd + 0] = 2; // C + ncf[42 * kd + 1] = 2; // H + ncf[42 * kd + 3] = 1; // O + + // C2H2 + ncf[43 * kd + 0] = 2; // C + ncf[43 * kd + 1] = 2; // H + + // CH2OH + ncf[44 * kd + 0] = 1; // C + ncf[44 * kd + 1] = 3; // H + ncf[44 * kd + 3] = 1; // O + + // C2H5O2 + ncf[45 * kd + 0] = 2; // C + ncf[45 * kd + 1] = 5; // H + ncf[45 * kd + 3] = 2; // O + + // C2H5O2H + ncf[46 * kd + 0] = 2; // C + ncf[46 * kd + 1] = 6; // H + ncf[46 * kd + 3] = 2; // O + + // C2H5O + ncf[47 * kd + 0] = 2; // C + ncf[47 * kd + 1] = 5; // H + ncf[47 * kd + 3] = 1; // O + + // CH3CHO + ncf[48 * kd + 0] = 2; // C + ncf[48 * kd + 1] = 4; // H + ncf[48 * kd + 3] = 1; // O + + // HCCO + ncf[49 * kd + 0] = 2; // C + ncf[49 * kd + 1] = 1; // H + ncf[49 * kd + 3] = 1; // O + + // C3H8 + ncf[50 * kd + 0] = 3; // C + ncf[50 * kd + 1] = 8; // H + + // NC3H7 + ncf[51 * kd + 0] = 3; // C + ncf[51 * kd + 1] = 7; // H + + // H2CN + ncf[52 * kd + 0] = 1; // C + ncf[52 * kd + 1] = 2; // H + ncf[52 * kd + 2] = 1; // N + + // CH3NO2 + ncf[53 * kd + 0] = 1; // C + ncf[53 * kd + 1] = 3; // H + ncf[53 * kd + 2] = 1; // N + ncf[53 * kd + 3] = 2; // O + + // NC3H7O2 + ncf[54 * kd + 0] = 3; // C + ncf[54 * kd + 1] = 7; // H + ncf[54 * kd + 3] = 2; // O + + // IC3H7 + ncf[55 * kd + 0] = 3; // C + ncf[55 * kd + 1] = 7; // H + + // C3H6 + ncf[56 * kd + 0] = 3; // C + ncf[56 * kd + 1] = 6; // H + + // C3H6OOH1-3 + ncf[57 * kd + 0] = 3; // C + ncf[57 * kd + 1] = 7; // H + ncf[57 * kd + 3] = 2; // O + + // C3H6OOH1-3O2 + ncf[58 * kd + 0] = 3; // C + ncf[58 * kd + 1] = 7; // H + ncf[58 * kd + 3] = 4; // O + + // OCHCH2CH2O + ncf[59 * kd + 0] = 3; // C + ncf[59 * kd + 1] = 5; // H + ncf[59 * kd + 3] = 2; // O + + // C3KET13 + ncf[60 * kd + 0] = 3; // C + ncf[60 * kd + 1] = 6; // H + ncf[60 * kd + 3] = 3; // O +} + +// Returns the vector of strings of element names +void +CKSYME_STR(amrex::Vector& ename) +{ + ename.resize(6); + ename[0] = "C"; + ename[1] = "H"; + ename[2] = "N"; + ename[3] = "O"; + ename[4] = "Ar"; + ename[5] = "He"; +} + +// Returns the vector of strings of species names +void +CKSYMS_STR(amrex::Vector& kname) +{ + kname.resize(61); + kname[0] = "HE"; + kname[1] = "H2"; + kname[2] = "H"; + kname[3] = "O"; + kname[4] = "OH"; + kname[5] = "H2O"; + kname[6] = "O2"; + kname[7] = "N2"; + kname[8] = "AR"; + kname[9] = "H2O2"; + kname[10] = "HO2"; + kname[11] = "NH3"; + kname[12] = "NH2"; + kname[13] = "NO2"; + kname[14] = "HONO"; + kname[15] = "NH"; + kname[16] = "N"; + kname[17] = "HNO"; + kname[18] = "NO"; + kname[19] = "H2NO"; + kname[20] = "NNH"; + kname[21] = "N2O"; + kname[22] = "N2H2"; + kname[23] = "N2H3"; + kname[24] = "N2H4"; + kname[25] = "CO2"; + kname[26] = "CO"; + kname[27] = "CH4"; + kname[28] = "CH3"; + kname[29] = "CH3O2"; + kname[30] = "CH3O2H"; + kname[31] = "CH2"; + kname[32] = "HCO"; + kname[33] = "CH2O"; + kname[34] = "C2H4"; + kname[35] = "CH3O"; + kname[36] = "CH2O2H"; + kname[37] = "CH3OH"; + kname[38] = "C2H5"; + kname[39] = "C2H6"; + kname[40] = "C2H3"; + kname[41] = "CH2CHO"; + kname[42] = "CH2CO"; + kname[43] = "C2H2"; + kname[44] = "CH2OH"; + kname[45] = "C2H5O2"; + kname[46] = "C2H5O2H"; + kname[47] = "C2H5O"; + kname[48] = "CH3CHO"; + kname[49] = "HCCO"; + kname[50] = "C3H8"; + kname[51] = "NC3H7"; + kname[52] = "H2CN"; + kname[53] = "CH3NO2"; + kname[54] = "NC3H7O2"; + kname[55] = "IC3H7"; + kname[56] = "C3H6"; + kname[57] = "C3H6OOH1-3"; + kname[58] = "C3H6OOH1-3O2"; + kname[59] = "OCHCH2CH2O"; + kname[60] = "C3KET13"; +} + +// compute the sparsity pattern of the chemistry Jacobian +void +SPARSITY_INFO(int* nJdata, const int* consP, int NCELLS) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian(Jac.data(), conc.data(), 1500.0, *consP); + + int nJdata_tmp = 0; + for (int k = 0; k < 62; k++) { + for (int l = 0; l < 62; l++) { + if (Jac[62 * k + l] != 0.0) { + nJdata_tmp = nJdata_tmp + 1; + } + } + } + + *nJdata = NCELLS * nJdata_tmp; +} + +// compute the sparsity pattern of the system Jacobian +void +SPARSITY_INFO_SYST(int* nJdata, const int* consP, int NCELLS) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian(Jac.data(), conc.data(), 1500.0, *consP); + + int nJdata_tmp = 0; + for (int k = 0; k < 62; k++) { + for (int l = 0; l < 62; l++) { + if (k == l) { + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + nJdata_tmp = nJdata_tmp + 1; + } + } + } + } + + *nJdata = NCELLS * nJdata_tmp; +} + +// compute the sparsity pattern of the simplified (for preconditioning) system +// Jacobian +void +SPARSITY_INFO_SYST_SIMPLIFIED(int* nJdata, const int* consP) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian_precond(Jac.data(), conc.data(), 1500.0, *consP); + + int nJdata_tmp = 0; + for (int k = 0; k < 62; k++) { + for (int l = 0; l < 62; l++) { + if (k == l) { + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + nJdata_tmp = nJdata_tmp + 1; + } + } + } + } + + nJdata[0] = nJdata_tmp; +} + +// compute the sparsity pattern of the chemistry Jacobian in CSC format -- base +// 0 +void +SPARSITY_PREPROC_CSC(int* rowVals, int* colPtrs, const int* consP, int NCELLS) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian(Jac.data(), conc.data(), 1500.0, *consP); + + colPtrs[0] = 0; + int nJdata_tmp = 0; + for (int nc = 0; nc < NCELLS; nc++) { + int offset_row = nc * 62; + int offset_col = nc * 62; + for (int k = 0; k < 62; k++) { + for (int l = 0; l < 62; l++) { + if (Jac[62 * k + l] != 0.0) { + rowVals[nJdata_tmp] = l + offset_row; + nJdata_tmp = nJdata_tmp + 1; + } + } + colPtrs[offset_col + (k + 1)] = nJdata_tmp; + } + } +} + +// compute the sparsity pattern of the chemistry Jacobian in CSR format -- base +// 0 +void +SPARSITY_PREPROC_CSR( + int* colVals, int* rowPtrs, const int* consP, int NCELLS, int base) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian(Jac.data(), conc.data(), 1500.0, *consP); + + if (base == 1) { + rowPtrs[0] = 1; + int nJdata_tmp = 1; + for (int nc = 0; nc < NCELLS; nc++) { + int offset = nc * 62; + for (int l = 0; l < 62; l++) { + for (int k = 0; k < 62; k++) { + if (Jac[62 * k + l] != 0.0) { + colVals[nJdata_tmp - 1] = k + 1 + offset; + nJdata_tmp = nJdata_tmp + 1; + } + } + rowPtrs[offset + (l + 1)] = nJdata_tmp; + } + } + } else { + rowPtrs[0] = 0; + int nJdata_tmp = 0; + for (int nc = 0; nc < NCELLS; nc++) { + int offset = nc * 62; + for (int l = 0; l < 62; l++) { + for (int k = 0; k < 62; k++) { + if (Jac[62 * k + l] != 0.0) { + colVals[nJdata_tmp] = k + offset; + nJdata_tmp = nJdata_tmp + 1; + } + } + rowPtrs[offset + (l + 1)] = nJdata_tmp; + } + } + } +} + +// compute the sparsity pattern of the system Jacobian +// CSR format BASE is user choice +void +SPARSITY_PREPROC_SYST_CSR( + int* colVals, int* rowPtr, const int* consP, int NCELLS, int base) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian(Jac.data(), conc.data(), 1500.0, *consP); + + if (base == 1) { + rowPtr[0] = 1; + int nJdata_tmp = 1; + for (int nc = 0; nc < NCELLS; nc++) { + int offset = nc * 62; + for (int l = 0; l < 62; l++) { + for (int k = 0; k < 62; k++) { + if (k == l) { + colVals[nJdata_tmp - 1] = l + 1 + offset; + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + colVals[nJdata_tmp - 1] = k + 1 + offset; + nJdata_tmp = nJdata_tmp + 1; + } + } + } + rowPtr[offset + (l + 1)] = nJdata_tmp; + } + } + } else { + rowPtr[0] = 0; + int nJdata_tmp = 0; + for (int nc = 0; nc < NCELLS; nc++) { + int offset = nc * 62; + for (int l = 0; l < 62; l++) { + for (int k = 0; k < 62; k++) { + if (k == l) { + colVals[nJdata_tmp] = l + offset; + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + colVals[nJdata_tmp] = k + offset; + nJdata_tmp = nJdata_tmp + 1; + } + } + } + rowPtr[offset + (l + 1)] = nJdata_tmp; + } + } + } +} + +// compute the sparsity pattern of the simplified (for precond) system Jacobian +// on CPU BASE 0 +void +SPARSITY_PREPROC_SYST_SIMPLIFIED_CSC( + int* rowVals, int* colPtrs, int* indx, const int* consP) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian_precond(Jac.data(), conc.data(), 1500.0, *consP); + + colPtrs[0] = 0; + int nJdata_tmp = 0; + for (int k = 0; k < 62; k++) { + for (int l = 0; l < 62; l++) { + if (k == l) { + rowVals[nJdata_tmp] = l; + indx[nJdata_tmp] = 62 * k + l; + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + rowVals[nJdata_tmp] = l; + indx[nJdata_tmp] = 62 * k + l; + nJdata_tmp = nJdata_tmp + 1; + } + } + } + colPtrs[k + 1] = nJdata_tmp; + } +} + +// compute the sparsity pattern of the simplified (for precond) system Jacobian +// CSR format BASE is under choice +void +SPARSITY_PREPROC_SYST_SIMPLIFIED_CSR( + int* colVals, int* rowPtr, const int* consP, int base) +{ + amrex::GpuArray Jac = {0.0}; + amrex::GpuArray conc = {0.0}; + for (int n = 0; n < 61; n++) { + conc[n] = 1.0 / 61.000000; + } + aJacobian_precond(Jac.data(), conc.data(), 1500.0, *consP); + + if (base == 1) { + rowPtr[0] = 1; + int nJdata_tmp = 1; + for (int l = 0; l < 62; l++) { + for (int k = 0; k < 62; k++) { + if (k == l) { + colVals[nJdata_tmp - 1] = l + 1; + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + colVals[nJdata_tmp - 1] = k + 1; + nJdata_tmp = nJdata_tmp + 1; + } + } + } + rowPtr[l + 1] = nJdata_tmp; + } + } else { + rowPtr[0] = 0; + int nJdata_tmp = 0; + for (int l = 0; l < 62; l++) { + for (int k = 0; k < 62; k++) { + if (k == l) { + colVals[nJdata_tmp] = l; + nJdata_tmp = nJdata_tmp + 1; + } else { + if (Jac[62 * k + l] != 0.0) { + colVals[nJdata_tmp] = k; + nJdata_tmp = nJdata_tmp + 1; + } + } + } + rowPtr[l + 1] = nJdata_tmp; + } + } +} diff --git a/Mechanisms/C3MechLite/Make.package b/Mechanisms/C3MechLite/Make.package new file mode 100644 index 000000000..373b3baea --- /dev/null +++ b/Mechanisms/C3MechLite/Make.package @@ -0,0 +1 @@ +CEXE_sources+=mechanism.cpp \ No newline at end of file diff --git a/Mechanisms/C3MechLite/convert.sh b/Mechanisms/C3MechLite/convert.sh new file mode 100755 index 000000000..488208f39 --- /dev/null +++ b/Mechanisms/C3MechLite/convert.sh @@ -0,0 +1,5 @@ +#!/usr/bin/env bash + +MECH_HOME="$(pwd)" +MECH_FILE="${MECH_HOME}/mechanism.yaml" +bash ../converter.sh -f "${MECH_FILE}" diff --git a/Mechanisms/C3MechLite/mechanism.yaml b/Mechanisms/C3MechLite/mechanism.yaml new file mode 100644 index 000000000..bda456b3b --- /dev/null +++ b/Mechanisms/C3MechLite/mechanism.yaml @@ -0,0 +1,3448 @@ +description: |- + ================================================================================================== ! + ! + C3MechLite: An Integrated Component Library of Compact Kinetic Mechanisms ! + for Low-Carbon, Carbon Neutral and Zero-Carbon Fuels ! + ! + ================================================================================================== ! + ! + C3MechLite and C3MechCore have been generated based on C3MechV4.0 formulated ! + by the Computational Chemistry Consortium (C3), a collaborative research organization ! + including the University of Galway, Politecnico di Milano, RWTH Aachen University, ! + Lawrence Livermore National Laboratory, Argonne National Laboratory and Convergent Science. ! + ! + < C3MechLite > ! + - 61 species and 518 reactions ! + - Intended to simulate natural gas combustion with NOx chemistry ! + - Targetting H2, CO, NH3, CH4, CH3OH, Natural gas(CH4+C2H6/C3H8), and NOx ! + ! + < C3MechCore > ! + - 118 species and 1005 reactions ! + - Covering a wider range of fuels up to C3 ! + - Targetting H2, CO, NH3, CH4, CH3OH, C2H6, DME, C2H5OH, C3H8, and NOx ! + ! + C3MechV4.0 is available from the github repository: ! + https://github.com/C3Mech/C3MechV4.0 ! + ! + For more information, please visit fuelmech.org. ! + ! + ============================== Working Groups For C3MechLite/Core ================================ ! + ! + Combustion Chemistry Centre, University of Galway, Ireland ! + Yuki Murakami, Pengzhi Wang, Yuxiang Zhu, Henry J. Curran ! + ! + Carbon Neutrality Institute and School of Chemical Engineering, ! + China University of Mining and Technology, China ! + Quan-De Wang ! + ! + Alternative Fuels Laboratory, Department of Mechanical Engineering, ! + McGill University, Canada ! + Gilles Bourque, Jeff Bergthorson ! + ! + CRECK Modeling Laboratory, Politecnico di Milano, Italy ! + Luna Pratali Maffei, Tiziano Faravelli ! + ! + Institute for Combustion Technology, RWTH Aachen University, Germany ! + Raymond Langer, Heinz Pitsch ! + ! + Argonne National Laboratory, United States of America ! + Stephen J. Klippenstein ! + ! + Convergent Science, United States of America ! + Shuaishuai Liu, Peter Kelly Senecal ! + ! + ================================================================================================== ! + !!! Please do not remove this header !!! ! + ================================================================================================== ! + + C3MechLite + + https://doi.org/10.1016/j.combustflame.2025.114410 + + Thermodynamic data for C3MechLite + +generator: ck2yaml +input-files: [C3MechLite.MECH, C3MechLite.THERM, C3MechLite.TRAN] +cantera-version: 3.0.0 +date: Wed, 06 Aug 2025 23:48:19 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, N, O, Ar, He] + species: [HE, H2, H, O, OH, H2O, O2, N2, AR, H2O2, HO2, NH3, NH2, NO2, + HONO, NH, N, HNO, NO, H2NO, NNH, N2O, N2H2, N2H3, N2H4, CO2, CO, CH4, + CH3, CH3O2, CH3O2H, CH2, HCO, CH2O, C2H4, CH3O, CH2O2H, CH3OH, C2H5, + C2H6, C2H3, CH2CHO, CH2CO, C2H2, CH2OH, C2H5O2, C2H5O2H, C2H5O, CH3CHO, + HCCO, C3H8, NC3H7, H2CN, CH3NO2, NC3H7O2, IC3H7, C3H6, C3H6OOH1-3, C3H6OOH1-3O2, + OCHCH2CH2O, C3KET13] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] + transport: + model: gas + geometry: atom + well-depth: 11.44 + diameter: 2.71 + polarizability: 0.2 + rotational-relaxation: 2.0 +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16, + -813.065581, -1.02432865] + transport: + model: gas + geometry: linear + well-depth: 304.69 + diameter: 2.19 + polarizability: 0.78 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285] + transport: + model: gas + geometry: atom + well-depth: 541.67 + diameter: 1.84 + polarizability: 0.67 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16, + 2.9226012e+04, 4.92229457] + transport: + model: gas + geometry: atom + well-depth: 235.69 + diameter: 2.48 + polarizability: 0.74 +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12, + 3368.89836, -0.103998477] + - [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15, + 3697.80808, 5.84494652] + transport: + model: gas + geometry: linear + well-depth: 514.6 + diameter: 2.58 + dipole: 1.64 + polarizability: 1.08 +- name: H2O + composition: {H: 2, 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4.38090504e-10, -2.63537098e-14, + 378.11194, -1.96680028] + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH2O2H + composition: {H: 3, O: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1410.0, 5000.0] + data: + - [2.88976454, 0.0209465776, -1.75190772e-05, 7.27819787e-09, -1.18912344e-12, + 6123.9062, 12.3802076] + - [9.24697852, 4.60845541e-03, -1.53501472e-06, 2.3443483e-10, -1.34573106e-14, + 4115.29953, -21.1503248] + transport: + model: gas + geometry: nonlinear + well-depth: 238.4 + diameter: 3.5 + rotational-relaxation: 1.5 +- name: CH3OH + composition: {H: 4, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.65851051, -0.0162983419, 6.91938156e-05, -7.58372926e-08, 2.8042755e-11, + -2.56119736e+04, -0.897330508] + - [3.52726795, 0.0103178783, -3.62892944e-06, 5.77448016e-10, -3.42182632e-14, + -2.60028834e+04, 5.16758693] + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.63 + rotational-relaxation: 1.0 +- name: C2H5 + composition: {H: 5, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 700.0, 3500.0] + data: + - [4.99501831, -0.010505448, 6.07314834e-05, -6.72372957e-08, 2.49884287e-11, + 1.26490872e+04, 2.76182763] + - [-1.10489358, 0.0243511913, -1.39613152e-05, 3.89870297e-09, -4.1728512e-13, + 1.35030749e+04, 30.0146907] + transport: + model: gas + geometry: nonlinear + well-depth: 247.5 + diameter: 4.35 + rotational-relaxation: 1.5 +- name: C2H6 + composition: {H: 6, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.29142572, -5.50154901e-03, 5.99438458e-05, -7.08466469e-08, 2.68685836e-11, + -1.15222056e+04, 2.66678994] + - [4.04666411, 0.0153538802, -5.47039485e-06, 8.77826544e-10, -5.23167531e-14, + -1.24473499e+04, -0.968698313] + transport: + model: gas + geometry: nonlinear + well-depth: 247.5 + diameter: 4.35 + rotational-relaxation: 1.5 +- name: C2H3 + composition: {H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.14512897, 2.28305573e-03, 2.3792141e-05, -3.37614846e-08, 1.40649792e-11, + 3.4566848e+04, 8.68163141] + - [2.94703852, 0.0103773732, -4.78133396e-06, 1.07695608e-09, -9.62134934e-14, + 3.43648997e+04, 8.16989635] + transport: + model: gas + geometry: nonlinear + well-depth: 265.3 + diameter: 3.72 + rotational-relaxation: 1.0 +- name: CH2CHO + composition: {H: 3, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [0.986311004, 0.0224920216, -1.64812936e-05, 5.86617239e-09, -6.81551147e-13, + 1071.63704, 19.5196726] + - [3.6302633, 0.0141239404, -7.16478146e-06, 1.76263004e-09, -1.70391996e-13, + 429.875072, 6.20577997] + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH2CO + composition: {H: 2, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1387.0, 5000.0] + data: + - [4.99492822, 7.27504908e-03, -2.16744674e-06, -9.25637041e-11, 1.1264695e-13, + -7590.99666, -1.51259007] + - [6.3646703, 5.45786699e-03, -1.84268576e-06, 2.83411786e-10, -1.63298616e-14, + -8247.20912, -9.42955479] + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: C2H2 + composition: {H: 2, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.808679682, 0.0233615762, -3.55172234e-05, 2.80152958e-08, -8.50075165e-12, + 2.64289808e+04, 13.9396761] + - [4.65878489, 4.88396667e-03, -1.60828888e-06, 2.46974544e-10, -1.38605959e-14, + 2.57594042e+04, -3.99838194] + transport: + model: gas + geometry: linear + well-depth: 265.3 + diameter: 3.72 + rotational-relaxation: 2.5 +- name: CH2OH + composition: {H: 3, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.47834367, -1.3507031e-03, 2.7848498e-05, -3.6486906e-08, 1.4790745e-11, + -3500.7289, 3.309135] + - [5.0931437, 5.9476126e-03, -2.0649746e-06, 3.23008173e-10, -1.88125902e-14, + -4034.0964, -1.84691493] + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: C2H5O2 + composition: {H: 5, O: 2, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [5.41024375, -6.93942023e-04, 6.35336439e-05, -8.37841039e-08, 3.35867996e-11, + -4814.07036, 4.37174436] + - [4.70243558, 0.0219598579, -1.10333734e-05, 2.67891041e-09, -2.55189141e-13, + -5424.84554, 3.53031116] + transport: + model: gas + geometry: nonlinear + well-depth: 470.6 + diameter: 4.41 + rotational-relaxation: 1.5 +- name: C2H5O2H + composition: {H: 6, O: 2, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [5.06694698, 7.53007673e-03, 4.8298334e-05, -6.96260265e-08, 2.86371917e-11, + -2.15982512e+04, 5.41562645] + - [5.3698936, 0.0237894875, -1.18319887e-05, 2.84865959e-09, -2.69529099e-13, + -2.23247897e+04, 0.197147446] + transport: + model: gas + geometry: nonlinear + well-depth: 470.6 + diameter: 4.41 + rotational-relaxation: 1.5 +- name: C2H5O + composition: {H: 5, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1467.0, 5000.0] + data: + - [2.90353584, 0.0177256708, -2.69624757e-06, -3.45830533e-09, 1.25224784e-12, + -3289.3029, 11.3545591] + - [8.19120635, 0.0110391986, -3.75270536e-06, 5.80275784e-10, -3.35735146e-14, + -5668.47208, -19.0131344] + transport: + model: gas + geometry: nonlinear + well-depth: 470.6 + diameter: 4.41 + rotational-relaxation: 1.5 +- name: CH3CHO + composition: {H: 4, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: HCCO + composition: {H: 1, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.87607969, 0.0221205418, -3.58869325e-05, 3.05402541e-08, -1.01281069e-11, + 2.0163384e+04, 13.696829] + - [5.91479333, 3.7140873e-03, -1.3013701e-06, 2.06473345e-10, -1.21476759e-14, + 1.93596301e+04, -5.50567269] + transport: + model: gas + geometry: nonlinear + well-depth: 150.0 + diameter: 2.5 + rotational-relaxation: 1.0 +- name: C3H8 + composition: {H: 8, C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.40544497, 1.49882943e-03, 6.81726683e-05, -8.73518733e-08, 3.42271755e-11, + -1.45263856e+04, 4.75462035] + - [1.40021346, 0.0318420793, -1.5679464e-05, 3.74038679e-09, -3.50970704e-13, + -1.45995041e+04, 15.3772904] + transport: + model: gas + geometry: nonlinear + well-depth: 303.4 + diameter: 4.81 + rotational-relaxation: 1.0 +- name: NC3H7 + composition: {H: 7, C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.17115101, 3.51564655e-03, 5.75322599e-05, -7.69319478e-08, 3.08423388e-11, + 1.03875523e+04, 7.64185086] + - [2.48159455, 0.0269835428, -1.31599688e-05, 3.11464891e-09, -2.90368978e-13, + 1.01221292e+04, 12.2920896] + transport: + model: gas + geometry: nonlinear + well-depth: 303.4 + diameter: 4.81 + rotational-relaxation: 1.0 +- name: H2CN + composition: {H: 2, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 3000.0] + data: + - [2.85393737, 4.92290479e-03, 3.96887156e-06, -6.19348049e-09, 2.13280665e-12, + 2.75955712e+04, 9.08865766] + - [2.29739405, 8.82572819e-03, -4.40033873e-06, 1.06264316e-09, -1.00386799e-13, + 2.76230474e+04, 11.3544949] + transport: + model: gas + geometry: linear + well-depth: 569.0 + diameter: 3.63 + rotational-relaxation: 1.0 +- name: CH3NO2 + composition: {H: 3, O: 2, C: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1382.0, 5000.0] + data: + - [0.621024884, 0.0252931993, -1.60316189e-05, 4.91236912e-09, -5.7996551e-13, + -1.0135386e+04, 22.947603] + - [8.37940446, 8.75823228e-03, -3.06019682e-06, 4.81993353e-10, -2.824768e-14, + -1.29959359e+04, -19.2964833] + transport: + model: gas + geometry: nonlinear + well-depth: 232.4 + diameter: 3.83 + rotational-relaxation: 1.0 +- name: NC3H7O2 + composition: {H: 7, C: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [5.47042383, 8.03725792e-03, 6.23369337e-05, -8.69404455e-08, 3.51435174e-11, + -7545.9419, 6.93921239] + - [4.91998559, 0.0315132726, -1.58821725e-05, 3.86554476e-09, -3.68943114e-13, + -8259.48108, 4.98449512] + transport: + model: gas + geometry: nonlinear + well-depth: 481.5 + diameter: 5.0 + dipole: 1.7 + rotational-relaxation: 1.0 +- name: IC3H7 + composition: {H: 7, C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [6.26934547, -0.012046104, 9.04149102e-05, -1.0586145e-07, 4.01565711e-11, + 8553.1475, -0.555855157] + - [1.28792104, 0.0288132087, -1.42628492e-05, 3.41663382e-09, -3.21641287e-13, + 8773.62364, 19.027698] + transport: + model: gas + geometry: nonlinear + well-depth: 303.4 + diameter: 4.81 + rotational-relaxation: 1.0 +- name: C3H6 + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.31009158, -1.07031844e-03, 5.93972302e-05, -7.47111922e-08, 2.91295619e-11, + 763.241094, 5.72920478] + - [1.92108263, 0.0243339459, -1.16770827e-05, 2.7294451e-09, -2.52017823e-13, + 657.712123, 13.8966351] + transport: + model: gas + geometry: nonlinear + well-depth: 307.8 + diameter: 4.14 + rotational-relaxation: 1.0 +- name: C3H6OOH1-3 + composition: {H: 7, C: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [5.50078943, 0.0150499925, 4.54145213e-05, -7.25615652e-08, 3.08058933e-11, + 652.616591, 7.1582156] + - [7.2312653, 0.027742981, -1.37595857e-05, 3.30768532e-09, -3.1271468e-13, + -443.242263, -5.41152147] + transport: + model: gas + geometry: nonlinear + well-depth: 435.2 + diameter: 4.66 + dipole: 2.7 + rotational-relaxation: 1.0 +- name: C3H6OOH1-3O2 + composition: {H: 7, C: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [7.24781475, 0.0328928441, 1.30495909e-05, -4.36381462e-08, 2.0651332e-11, + -1.77709148e+04, -0.91772504] + - [12.607889, 0.0293092235, -1.5084075e-05, 3.73118698e-09, -3.60788937e-13, + -1.96011992e+04, -30.8301] + transport: + model: gas + geometry: nonlinear + well-depth: 435.2 + diameter: 4.66 + dipole: 2.7 + rotational-relaxation: 1.0 +- name: OCHCH2CH2O + composition: {H: 5, C: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 6000.0] + data: + - [-0.500838068, 0.0519868081, -6.76895492e-05, 5.81287856e-08, -2.11513136e-11, + -1.42793836e+04, 31.3661013] + - [10.8162478, 0.0142673665, -5.07333766e-06, 8.11888154e-10, -4.82713892e-14, + -1.75002033e+04, -26.5683503] + transport: + model: gas + geometry: nonlinear + well-depth: 459.9 + diameter: 5.0 + rotational-relaxation: 1.0 +- name: C3KET13 + composition: {H: 6, C: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [7.59820874, 0.0230624183, 6.9084067e-06, -2.23357702e-08, 9.80969635e-12, + -3.42038835e+04, -4.50289938] + - [8.58106638, 0.0273143185, -1.39521051e-05, 3.42955156e-09, -3.29871443e-13, + -3.47726042e+04, -11.1674324] + transport: + model: gas + geometry: nonlinear + well-depth: 464.2 + diameter: 5.01 + dipole: 2.6 + rotational-relaxation: 1.0 + +reactions: +- equation: H2 + M <=> 2 H + M # Reaction 1 + type: three-body + rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.044e+05} + efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, + HE: 0.83, O2: 0.0} + note: Reaction 1 +- equation: H2 + O <=> H + OH # Reaction 2 + duplicate: true + rate-constant: {A: 1.24e+08, b: 1.686, Ea: 8033.0} + note: Reaction 2 +- equation: H2 + O <=> H + OH # Reaction 3 + duplicate: true + rate-constant: {A: 4.38e+16, b: -0.34, Ea: 3.5603e+04} + note: Reaction 3 +- equation: H2 + OH <=> H + H2O # Reaction 4 + rate-constant: {A: 2.2e+08, b: 1.51, Ea: 3430.0} + note: Reaction 4 +- equation: 2 H + O2 <=> H2 + O2 # Reaction 5 + rate-constant: {A: 8.8e+22, b: -1.835, Ea: 800.0} + note: Reaction 5 +- equation: 2 H + O2 <=> 2 OH # Reaction 6 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 800.0} + note: Reaction 6 +- equation: H + O + O2 <=> OH + O2 # Reaction 7 + rate-constant: {A: 7.35e+22, b: -1.835, Ea: 800.0} + note: Reaction 7 +- equation: H + OH + O2 <=> H2O + O2 # Reaction 8 + rate-constant: {A: 2.56e+22, b: -1.835, Ea: 800.0} + note: Reaction 8 +- equation: 2 O + M <=> O2 + M # Reaction 9 + type: three-body + rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} + efficiencies: {AR: 0.83, C2H6: 3.0, CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, + H2O: 12.0, HE: 0.83} + note: Reaction 9 +- equation: H + O2 <=> O + OH # Reaction 10 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.5286e+04} + note: Reaction 10 +- equation: H + OH (+M) <=> H2O (+M) # Reaction 11 + type: falloff + low-P-rate-constant: {A: 4.53e+21, b: -1.81, Ea: 492.0} + high-P-rate-constant: {A: 2.5e+13, b: 0.234, Ea: -114.0} + Troe: {A: 0.73, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {AR: 0.4, H2: 1.5, H2O: 13.0, HE: 0.57, N2: 1.0, O2: 0.0} + note: Reaction 11 +- equation: 2 OH <=> H2O + O # Reaction 12 + rate-constant: {A: 2.88e+06, b: 1.79, Ea: -1750.0} + note: Reaction 12 +- equation: H + O + M <=> OH + M # Reaction 13 + type: three-body + rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} + efficiencies: {AR: 0.75, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.5, + H2O: 12.0, HE: 0.75, O2: 0.0} + note: Reaction 13 +- equation: H2O2 (+M) <=> 2 OH (+M) # Reaction 14 + type: falloff + low-P-rate-constant: {A: 2.35302e+24, b: -2.2929, Ea: 4.87434e+04} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04} + Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {CO: 2.4, CO2: 1.86, H2: 2.0, H2O: 9.0, H2O2: 9.9, HE: 0.88, + N2: 1.5, O2: 1.5} + note: Reaction 14 +- equation: H + H2O2 <=> H2O + OH # Reaction 15 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0} + note: Reaction 15 +- equation: H + H2O2 <=> H2 + HO2 # Reaction 16 + rate-constant: {A: 1.65e+10, b: 1.0, Ea: 6000.0} + note: Reaction 16 +- equation: H2O2 + O <=> HO2 + OH # Reaction 17 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0} + note: Reaction 17 +- equation: H2O2 + OH <=> H2O + HO2 # Reaction 18 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.0} + note: Reaction 18 +- equation: H2O2 + OH <=> H2O + HO2 # Reaction 19 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7269.0} + note: Reaction 19 +- equation: H + HO2 <=> H2 + O2 # Reaction 20 + rate-constant: {A: 2.8e+06, b: 2.09, Ea: -1451.0} + note: Reaction 20 +- equation: H + HO2 <=> 2 OH # Reaction 21 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0} + note: Reaction 21 +- equation: HO2 + O <=> O2 + OH # Reaction 22 + rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} + note: Reaction 22 +- equation: HO2 + OH <=> H2O + O2 # Reaction 23 + duplicate: true + rate-constant: {A: 1.93e+20, b: -2.49, Ea: 584.24} + note: Reaction 23 +- equation: HO2 + OH <=> H2O + O2 # Reaction 24 + duplicate: true + rate-constant: {A: 1.21e+09, b: 1.24, Ea: -1307.58} + note: Reaction 24 +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 25 + rate-constant: {A: 0.0193, b: 4.12, Ea: -4960.0} + note: Reaction 25 +- equation: 2 HO2 <=> O2 + 2 OH # Reaction 26 + rate-constant: {A: 6.41e+17, b: -1.54, Ea: 8540.0} + note: Reaction 26 +- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 27 + type: falloff + low-P-rate-constant: {A: 4.0662e+19, b: -1.4, Ea: -180.537} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0, T1: 1.0e+10, T2: 1.0e+30} + efficiencies: {AR: 0.0, CH4: 2.0, CO: 4.0, CO2: 3.25, H2: 2.0, H2O: 17.6, + HE: 0.0, N2: 0.0, O2: 1.0} + note: Reaction 27 +- equation: H + O2 (+N2) <=> HO2 (+N2) # Reaction 28 + type: falloff + low-P-rate-constant: {A: 1.91e+20, b: -1.5568, Ea: 253.86} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0, T1: 1.0e+10, T2: 1.0e+30} + note: Reaction 28 +- equation: H + O2 (+HE) <=> HO2 (+HE) # Reaction 29 + type: falloff + low-P-rate-constant: {A: 1.216e+19, b: -1.23, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.67, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + note: Reaction 29 +- equation: H + O2 + AR <=> HO2 + AR # Reaction 30 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.93702e+18, b: -1.1912, Ea: 11.4078} + - {P: 0.1 atm, A: 6.77914e+18, b: -1.1893, Ea: 23.5054} + - {P: 1.0 atm, A: 6.88521e+18, b: -1.1925, Ea: 61.3437} + - {P: 5.0 atm, A: 8.11474e+18, b: -1.2141, Ea: 148.419} + - {P: 10.0 atm, A: 9.85241e+18, b: -1.2389, Ea: 228.993} + - {P: 20.0 atm, A: 1.37451e+19, b: -1.2808, Ea: 358.971} + - {P: 30.0 atm, A: 2.66805e+20, b: -1.6788, Ea: 610.486} + - {P: 40.0 atm, A: 3.88385e+20, b: -1.7252, Ea: 746.275} + - {P: 50.0 atm, A: 5.11621e+20, b: -1.7589, Ea: 857.089} + - {P: 100.0 atm, A: 8.71701e+20, b: -1.8195, Ea: 1191.99} + - {P: 300.0 atm, A: 2.90584e+20, b: -1.6631, Ea: 1493.49} + note: Reaction 30 +- equation: CO + O (+M) <=> CO2 (+M) # Reaction 31 + type: falloff + low-P-rate-constant: {A: 1.173e+24, b: -2.79, Ea: 4191.0} + high-P-rate-constant: {A: 1.362e+10, b: 0.0, Ea: 2384.0} + efficiencies: {AR: 0.7, CO: 1.75, CO2: 3.6, H2: 2.0, H2O: 12.0, HE: 0.7} + note: Reaction 31 +- equation: CO + OH <=> CO2 + H # Reaction 32 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01315 atm, A: 2.1e+05, b: 1.9, Ea: -1064.0} + - {P: 0.1315 atm, A: 2.5e+05, b: 1.88, Ea: -1043.0} + - {P: 1.315 atm, A: 8.7e+05, b: 1.73, Ea: -685.0} + - {P: 13.158 atm, A: 6.8e+06, b: 1.48, Ea: 48.0} + - {P: 131.58 atm, A: 2.3e+07, b: 1.35, Ea: 974.0} + note: Reaction 32 +- equation: CO + HO2 <=> CO2 + OH # Reaction 33 + rate-constant: {A: 8350.0, b: 2.55, Ea: 1.656e+04} + note: Reaction 33 +- equation: CO + O2 <=> CO2 + O # Reaction 34 + rate-constant: {A: 1.119e+12, b: 0.0, Ea: 4.77e+04} + note: Reaction 34 +- equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 35 + type: falloff + low-P-rate-constant: {A: 1.134e+31, b: -4.115, Ea: 2238.0} + high-P-rate-constant: {A: 6.93e+13, b: 0.18, Ea: 0.0} + Troe: {A: 0.7, T3: 1.0063e+04, T1: 456.1} + efficiencies: {C2H6: 4.29, CH4: 2.86, CO: 2.14, CO2: 2.86, H2: 2.86, H2O: 8.57, + HE: 0.7, N2: 1.43} + note: Reaction 35 +- equation: CH4 + H <=> CH3 + H2 # Reaction 36 + rate-constant: {A: 4080.0, b: 3.16, Ea: 8756.0} + note: Reaction 36 +- equation: CH4 + O <=> CH3 + OH # Reaction 37 + rate-constant: {A: 4.9e+06, b: 2.2, Ea: 7591.0} + note: Reaction 37 +- equation: CH4 + OH <=> CH3 + H2O # Reaction 38 + rate-constant: {A: 5.65476e+06, b: 1.9369, Ea: 2656.27} + note: Reaction 38 +- equation: CH4 + HO2 <=> CH3 + H2O2 # Reaction 39 + rate-constant: {A: 11.2, b: 3.74, Ea: 2.1009e+04} + note: Reaction 39 +- equation: CH3O2 + CH4 <=> CH3 + CH3O2H # Reaction 40 + rate-constant: {A: 4.45e-03, b: 4.691, Ea: 1.9868e+04} + note: Reaction 40 +- equation: CH3 + HO2 <=> CH4 + O2 # Reaction 41 + rate-constant: {A: 1946.33, b: 2.83, Ea: -3730.0} + note: Reaction 41 +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 42 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} + note: Reaction 42 +- equation: CH2 + H (+M) <=> CH3 (+M) # Reaction 43 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600.0} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0} + note: Reaction 43 +- equation: CH2 + O2 => CO2 + 2 H # Reaction 44 + rate-constant: {A: 4.62e+09, b: 0.993, Ea: 200.0} + note: Reaction 44 +- equation: CH2 + O2 <=> CH2O + O # Reaction 45 + rate-constant: {A: 1.56e+05, b: 2.42, Ea: 1604.0} + note: Reaction 45 +- equation: CH2 + O => CO + 2 H # Reaction 46 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 46 +- equation: CH2 + H2 <=> CH3 + H # Reaction 47 + rate-constant: {A: 4.4e+05, b: 2.39, Ea: 7350.0} + note: Reaction 47 +- equation: CH2 + OH <=> CH2O + H # Reaction 48 + rate-constant: {A: 2.8e+13, b: 0.1228, Ea: -161.0} + note: Reaction 48 +- equation: 2 CH2 => C2H2 + 2 H # Reaction 49 + rate-constant: {A: 7.0e+13, b: 2.2e-03, Ea: 8.0} + note: Reaction 49 +- equation: 2 CH2 <=> C2H2 + H2 # Reaction 50 + rate-constant: {A: 1.8e+13, b: 2.2e-03, Ea: 8.0} + note: Reaction 50 +- equation: CH2 + CH3 <=> C2H4 + H # Reaction 51 + rate-constant: {A: 1.2e+15, b: -0.3432, Ea: 153.0} + note: Reaction 51 +- equation: CH3 + O2 (+M) <=> CH3O2 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 6.85e+24, b: -3.0, Ea: 0.0} + high-P-rate-constant: {A: 7.812e+09, b: 0.9, Ea: 0.0} + Troe: {A: 0.6, T3: 1000.0, T1: 70.0, T2: 1700.0} + note: Reaction 52 +- equation: CH3 + O2 <=> CH3O + O # Reaction 53 + rate-constant: {A: 7.546e+12, b: 0.0, Ea: 2.832e+04} + note: Reaction 53 +- equation: CH3 + O2 <=> CH2O + OH # Reaction 54 + rate-constant: {A: 69.69, b: 2.858, Ea: 9771.04} + note: Reaction 54 +- equation: CH3O2 <=> CH2O + OH # Reaction 55 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.33e+27, b: -7.76, Ea: 3.271e+04} + - {P: 0.1 atm, A: 5.07e+26, b: -7.27, Ea: 3.297e+04} + - {P: 1.0 atm, A: 4.45e+24, b: -6.39, Ea: 3.333e+04} + - {P: 10.0 atm, A: 8.79e+20, b: -4.86, Ea: 3.377e+04} + - {P: 100.0 atm, A: 4.31e+19, b: -3.86, Ea: 3.627e+04} + note: Reaction 55 +- equation: CH3O2 <=> CH2O2H # Reaction 56 + rate-constant: {A: 2.27231e+05, b: 2.3807, Ea: 4.16097e+04} + note: Reaction 56 +- equation: CH3 + O <=> CH2O + H # Reaction 57 + rate-constant: {A: 5.54e+13, b: 0.05, Ea: -136.0} + note: Reaction 57 +- equation: CH3 + OH <=> CH2 + H2O # Reaction 58 + rate-constant: {A: 4.293e+04, b: 2.568, Ea: 3997.8} + note: Reaction 58 +- equation: CH3 + OH <=> CH2O + H2 # Reaction 59 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.502e+05, b: 1.441, Ea: -3244.0} + - {P: 0.1 atm, A: 8.854e+05, b: 1.327, Ea: -2975.0} + - {P: 1.0 atm, A: 1.65e+07, b: 0.973, Ea: -2010.0} + - {P: 10.0 atm, A: 5.374e+09, b: 0.287, Ea: 280.0} + - {P: 100.0 atm, A: 9.494e+18, b: -2.199, Ea: 9769.0} + note: Reaction 59 +- equation: CH3 + OH <=> CH2OH + H # Reaction 60 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.05365e+10, b: 0.965, Ea: 3210.0} + - {P: 0.1 atm, A: 1.17455e+10, b: 0.95, Ea: 3250.0} + - {P: 1.0 atm, A: 3.0459e+10, b: 0.833, Ea: 3570.0} + - {P: 10.0 atm, A: 9.9125e+12, b: 0.134, Ea: 5640.0} + - {P: 100.0 atm, A: 2.3335e+14, b: -0.186, Ea: 8600.0} + note: Reaction 60 +- equation: CH3 + OH <=> CH3O + H # Reaction 61 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.186e+09, b: 1.016, Ea: 1.194e+04} + - {P: 0.1 atm, A: 1.188e+09, b: 1.016, Ea: 1.194e+04} + - {P: 1.0 atm, A: 1.23e+09, b: 1.011, Ea: 1.195e+04} + - {P: 10.0 atm, A: 1.798e+09, b: 0.965, Ea: 1.206e+04} + - {P: 100.0 atm, A: 5.242e+10, b: 0.551, Ea: 1.307e+04} + note: Reaction 61 +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 62 + rate-constant: {A: 1.0e+12, b: 0.269, Ea: -687.5} + note: Reaction 62 +- equation: CH3O2 + O <=> CH3O + O2 # Reaction 63 + rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} + note: Reaction 63 +- equation: CH3O2 + H <=> CH3O + OH # Reaction 64 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: Reaction 64 +- equation: CH3O2 + HO2 <=> CH3O2H + O2 # Reaction 65 + rate-constant: {A: 1.66e+11, b: 0.0, Ea: -1750.0} + note: Reaction 65 +- equation: CH3O2 + OH <=> CH3O + HO2 # Reaction 66 + rate-constant: {A: 5.11e+15, b: -0.81, Ea: 0.0} + note: Reaction 66 +- equation: CH3O2 + OH <=> CH3OH + O2 # Reaction 67 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.71e+08, b: 1.01, Ea: 3475.0} + - {P: 0.1 atm, A: 2.59e+08, b: 1.02, Ea: 3491.0} + - {P: 1.0 atm, A: 2.22e+08, b: 1.04, Ea: 3553.0} + - {P: 10.0 atm, A: 8.57e+08, b: 0.87, Ea: 3120.0} + - {P: 100.0 atm, A: 3.1e+11, b: 0.17, Ea: 988.0} + note: Reaction 67 +- equation: CH3 + CH3O2 <=> CH2O + CH3OH # Reaction 68 + rate-constant: {A: 4.39e+06, b: 1.55, Ea: -1889.5} + note: Reaction 68 +- equation: CH3O2 + HO2 => CH2O + H2O + O2 # Reaction 69 + rate-constant: {A: 2.47e+10, b: 0.0, Ea: -1570.0} + note: Reaction 69 +- equation: CH3O2H + HO2 <=> CH3O2 + H2O2 # Reaction 70 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 1.0206e+04} + note: Reaction 70 +- equation: CH3 + CH3O2 <=> 2 CH3O # Reaction 71 + rate-constant: {A: 5.43957e+11, b: 0.353, Ea: -1460.0} + note: Reaction 71 +- equation: 2 CH3O2 => CH2O + CH3OH + O2 # Reaction 72 + rate-constant: {A: 3.11e+14, b: -1.61, Ea: -1051.0} + note: Reaction 72 +- equation: 2 CH3O2 => 2 CH3O + O2 # Reaction 73 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} + note: Reaction 73 +- equation: CH3O2H + H <=> CH2O + H2 + OH # Reaction 74 + rate-constant: {A: 6.29e+04, b: 3.01, Ea: 7007.0} + note: Reaction 74 +- equation: CH3O2H + H <=> CH3O2 + H2 # Reaction 75 + rate-constant: {A: 55.1, b: 3.56, Ea: 2615.0} + note: Reaction 75 +- equation: CH3O2H + H <=> CH3O + H2O # Reaction 76 + rate-constant: {A: 8.413, b: 3.83, Ea: 2100.0} + note: Reaction 76 +- equation: CH3O2H (+M) <=> CH3O + OH (+M) # Reaction 77 + type: falloff + low-P-rate-constant: {A: 3.80285e+42, b: -7.502, Ea: 4.67561e+04} + high-P-rate-constant: {A: 4.04972e+19, b: -1.153, Ea: 4.42505e+04} + Troe: {A: 0.8375, T3: 3.6562e+04, T1: 498.8, T2: 9990.0} + note: Reaction 77 +- equation: CH2O2H <=> CH2O + OH # Reaction 78 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 9.6e+10, b: -0.925, Ea: 1567.0} + - {P: 1.0 atm, A: 2.4e+12, b: -0.925, Ea: 1567.0} + - {P: 10.0 atm, A: 2.5e+13, b: -0.927, Ea: 1579.0} + - {P: 100.0 atm, A: 7.0e+14, b: -1.064, Ea: 1744.0} + note: Reaction 78 +- equation: CH3O + OH <=> CH2O + H2O # Reaction 79 + rate-constant: {A: 361.92, b: 2.4976, Ea: 1889.45} + note: Reaction 79 +- equation: CH3O2H + O <=> CH2O2H + OH # Reaction 80 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 4750.0} + note: Reaction 80 +- equation: CH3O2H + O <=> CH3O2 + OH # Reaction 81 + rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4750.0} + note: Reaction 81 +- equation: CH3O2H + OH <=> CH3O2 + H2O # Reaction 82 + rate-constant: {A: 1.1e+12, b: 0.0, Ea: -437.0} + note: Reaction 82 +- equation: CH3O2H + OH <=> CH2O2H + H2O # Reaction 83 + rate-constant: {A: 7.2e+11, b: 0.0, Ea: -258.0} + note: Reaction 83 +- equation: CH3OH (+M) <=> CH3 + OH (+M) # Reaction 84 + type: falloff + low-P-rate-constant: {A: 1.5e+43, b: -6.995, Ea: 9.79922e+04} + high-P-rate-constant: {A: 2.084e+18, b: -0.615, Ea: 9.25406e+04} + Troe: {A: 0.7656, T3: 59.51, T1: 1910.0, T2: 9374.0} + note: Reaction 84 +- equation: CH3OH (+M) <=> CH2OH + H (+M) # Reaction 85 + type: falloff + low-P-rate-constant: {A: 3.39e+42, b: -7.244, Ea: 1.0523e+05} + high-P-rate-constant: {A: 7.896e-03, b: 5.038, Ea: 8.44674e+04} + Troe: {A: 0.6843, T3: 4.1493e+04, T1: 3.7049e+04, T2: 3980.0} + note: Reaction 85 +- equation: CH3OH + H <=> CH2OH + H2 # Reaction 86 + rate-constant: {A: 1350.0, b: 3.2, Ea: 3488.0} + note: Reaction 86 +- equation: CH3OH + H <=> CH3O + H2 # Reaction 87 + rate-constant: {A: 4.1e+04, b: 2.658, Ea: 9221.0} + note: Reaction 87 +- equation: CH3OH + O <=> CH3O + OH # Reaction 88 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 2285.0} + note: Reaction 88 +- equation: CH3OH + O <=> CH2OH + OH # Reaction 89 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3080.0} + note: Reaction 89 +- equation: CH3OH + OH <=> CH3O + H2O # Reaction 90 + rate-constant: {A: 150.0, b: 3.03, Ea: -763.0} + note: Reaction 90 +- equation: CH3OH + OH <=> CH2OH + H2O # Reaction 91 + rate-constant: {A: 3.08e+04, b: 2.65, Ea: -806.7} + note: Reaction 91 +- equation: CH3O + HO2 <=> CH3OH + O2 # Reaction 92 + rate-constant: {A: 1.4e+11, b: 0.0, Ea: 0.0} + note: Reaction 92 +- equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 93 + rate-constant: {A: 3.58e+05, b: 2.27, Ea: 4.27645e+04} + note: Reaction 93 +- equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 94 + rate-constant: {A: 1.22e+12, b: 0.0, Ea: 2.00707e+04} + note: Reaction 94 +- equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 95 + rate-constant: {A: 2.61e+13, b: 0.0, Ea: 1.87822e+04} + note: Reaction 95 +- equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 96 + rate-constant: {A: 3220.0, b: 2.425, Ea: 8579.5} + note: Reaction 96 +- equation: CH3OH + HCO <=> CH2O + CH2OH # Reaction 97 + rate-constant: {A: 9630.0, b: 2.9, Ea: 1.311e+04} + note: Reaction 97 +- equation: CH3O + CH3OH <=> CH2OH + CH3OH # Reaction 98 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4074.0} + note: Reaction 98 +- equation: CH3O2 + CH3OH <=> CH3O + CH3O2H # Reaction 99 + rate-constant: {A: 7.94e-04, b: 4.71, Ea: 1.36e+04} + note: Reaction 99 +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 100 + duplicate: true + rate-constant: {A: 7.2e+13, b: 0.0, Ea: 3736.0} + note: Reaction 100 +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 101 + duplicate: true + rate-constant: {A: 2.9e+16, b: -1.5, Ea: 0.0} + note: Reaction 101 +- equation: CH2OH + H <=> CH2O + H2 # Reaction 102 + rate-constant: {A: 4.0e+06, b: 1.86, Ea: 147.0} + note: Reaction 102 +- equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 103 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: Reaction 103 +- equation: CH2OH + CH3O2 <=> CH2O + CH3O2H # Reaction 104 + rate-constant: {A: 0.618752, b: 2.69, Ea: -3428.0} + note: Reaction 104 +- equation: CH2OH + CH3O <=> CH2O + CH3OH # Reaction 105 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: Reaction 105 +- equation: CH2OH + OH <=> CH2O + H2O # Reaction 106 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: Reaction 106 +- equation: CH2OH + O <=> CH2O + OH # Reaction 107 + rate-constant: {A: 4.2e+13, b: 0.0, Ea: 0.0} + note: Reaction 107 +- equation: 2 CH2OH <=> CH2O + CH3OH # Reaction 108 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: Reaction 108 +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 109 + rate-constant: {A: 6.177e+10, b: 9.0e-03, Ea: 2589.0} + note: Reaction 109 +- equation: CH3O + H <=> CH2O + H2 # Reaction 110 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 110 +- equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 111 + rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} + note: Reaction 111 +- equation: CH3 + CH3O <=> CH2O + CH4 # Reaction 112 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: Reaction 112 +- equation: 2 CH3O <=> CH2O + CH3OH # Reaction 113 + rate-constant: {A: 1.44e+05, b: 2.45, Ea: -2260.0} + note: Reaction 113 +- equation: H + HCO (+M) <=> CH2O (+M) # Reaction 114 + type: falloff + low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + note: Reaction 114 +- equation: CO + H2 (+M) <=> CH2O (+M) # Reaction 115 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.4348e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + note: Reaction 115 +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 116 + rate-constant: {A: 8.07e+15, b: 0.0, Ea: 5.342e+04} + note: Reaction 116 +- equation: CH2O + O <=> HCO + OH # Reaction 117 + rate-constant: {A: 6.26e+09, b: 1.15, Ea: 2260.0} + note: Reaction 117 +- equation: CH2O + H <=> H2 + HCO # Reaction 118 + rate-constant: {A: 1.06912e+05, b: 2.7309, Ea: 1887.14} + note: Reaction 118 +- equation: CH2O + OH <=> H2O + HCO # Reaction 119 + rate-constant: {A: 2.185e+09, b: 1.1782, Ea: -576.02} + note: Reaction 119 +- equation: CH2O + HO2 <=> H2O2 + HCO # Reaction 120 + rate-constant: {A: 7.1e-03, b: 4.517, Ea: 6580.0} + note: Reaction 120 +- equation: CH2O + CH3 <=> CH4 + HCO # Reaction 121 + rate-constant: {A: 0.0293, b: 4.3, Ea: 2831.0} + note: Reaction 121 +- equation: CH2O + CH3O <=> CH3OH + HCO # Reaction 122 + rate-constant: {A: 6.62e+11, b: 0.0, Ea: 2294.0} + note: Reaction 122 +- equation: CH2O + CH3O2 <=> CH3O2H + HCO # Reaction 123 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166e+04} + note: Reaction 123 +- equation: CH2O + OH => CO + H + H2O # Reaction 124 + rate-constant: {A: 2.565e+11, b: 0.693, Ea: 9368.7} + note: Reaction 124 +- equation: CH2O + H => CO + H2 + H # Reaction 125 + rate-constant: {A: 1.94e+07, b: 2.192, Ea: 1.17403e+04} + note: Reaction 125 +- equation: HCO + M <=> CO + H + M # Reaction 126 + type: three-body + rate-constant: {A: 4.75e+11, b: 0.66, Ea: 1.487e+04} + efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} + note: Reaction 126 +- equation: HCO + O2 <=> CO + HO2 # Reaction 127 + rate-constant: {A: 1.2e+10, b: 0.807, Ea: -727.0} + note: Reaction 127 +- equation: HCO + O <=> CO + OH # Reaction 128 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} + note: Reaction 128 +- equation: H + HCO <=> CO + H2 # Reaction 129 + rate-constant: {A: 9.36e+12, b: 0.325, Ea: -128.0} + note: Reaction 129 +- equation: HCO + OH <=> CO + H2O # Reaction 130 + rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} + note: Reaction 130 +- equation: CH3 + HCO <=> CH4 + CO # Reaction 131 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} + note: Reaction 131 +- equation: 2 HCO <=> CH2O + CO # Reaction 132 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 0.0} + note: Reaction 132 +- equation: HCO + O <=> CO2 + H # Reaction 133 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 133 +- equation: HCO + HO2 => CO2 + H + OH # Reaction 134 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 134 +- equation: 2 HCO => 2 CO + H2 # Reaction 135 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: Reaction 135 +- equation: CH2OH (+M) <=> CH2O + H (+M) # Reaction 136 + type: falloff + low-P-rate-constant: {A: 2.6923e+21, b: -1.99, Ea: 2.4e+04} + high-P-rate-constant: {A: 5.6692e+10, b: 0.811, Ea: 3.9585e+04} + Troe: {A: 0.844, T3: 900.0, T1: 1.0, T2: 3315.0} + efficiencies: {AR: 0.85, C2H6: 3.0, CH2O: 2.5, CH4: 2.0, CO: 1.5, CO2: 2.0, + H2: 2.0, H2O: 6.0, HE: 0.67, O2: 1.0} + note: Reaction 136 +- equation: CH3O (+M) <=> CH2O + H (+M) # Reaction 137 + type: falloff + low-P-rate-constant: {A: 6.022e+16, b: -0.547, Ea: 1.80239e+04} + high-P-rate-constant: {A: 1.13e+10, b: 1.21, Ea: 2.40849e+04} + Troe: {A: 0.341, T3: 28.0, T1: 1000.0, T2: 2339.0} + efficiencies: {AR: 0.85, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0, HE: 0.67, O2: 1.0} + note: Reaction 137 +- equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 138 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} + Troe: {A: 0.842, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0, HE: 0.7} + note: Reaction 138 +- equation: 2 CH3 (+M) <=> C2H6 (+M) # Reaction 139 + type: falloff + low-P-rate-constant: {A: 8.054e+31, b: -3.75, Ea: 981.6} + high-P-rate-constant: {A: 2.35e+14, b: -0.337, Ea: -4.941} + Troe: {A: 0.0, T3: 570.0, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {CO: 2.0, CO2: 3.0, H2O: 5.0} + note: Reaction 139 +- equation: 2 CH3 <=> C2H5 + H # Reaction 140 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.74e+12, b: 0.105, Ea: 1.06643e+04} + - {P: 0.1 atm, A: 2.57e+13, b: -0.096, Ea: 1.14061e+04} + - {P: 1.0 atm, A: 3.1e+14, b: -0.362, Ea: 1.33725e+04} + - {P: 5.0 atm, A: 3.841e+11, b: 0.5096, Ea: 1.3486e+04} + - {P: 10.0 atm, A: 1.075e+10, b: 0.885, Ea: 1.35325e+04} + - {P: 100.0 atm, A: 51.6, b: 3.23, Ea: 1.12361e+04} + note: Reaction 140 +- equation: C2H6 + O2 <=> C2H5 + HO2 # Reaction 141 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 5.187e+04} + note: Reaction 141 +- equation: C2H6 + O <=> C2H5 + OH # Reaction 142 + rate-constant: {A: 3.55e+06, b: 2.4, Ea: 5830.0} + note: Reaction 142 +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 143 + duplicate: true + rate-constant: {A: 7350.0, b: 3.1, Ea: 5340.0} + note: Reaction 143 +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 144 + duplicate: true + rate-constant: {A: 3.26e+14, b: 0.0, Ea: 1.37e+04} + note: Reaction 144 +- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 145 + rate-constant: {A: 1.6139e+06, b: 2.224, Ea: 741.23} + note: Reaction 145 +- equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 146 + rate-constant: {A: 22.16, b: 3.59, Ea: 1.56e+04} + note: Reaction 146 +- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 147 + rate-constant: {A: 34.5, b: 3.44, Ea: 1.0391e+04} + note: Reaction 147 +- equation: C2H6 + CH3O <=> C2H5 + CH3OH # Reaction 148 + rate-constant: {A: 2.41e+11, b: 0.0, Ea: 7090.0} + note: Reaction 148 +- equation: C2H6 + CH3O2 <=> C2H5 + CH3O2H # Reaction 149 + rate-constant: {A: 40.4, b: 3.55, Ea: 1.69e+04} + note: Reaction 149 +- equation: C2H5O2 + C2H6 <=> C2H5 + C2H5O2H # Reaction 150 + rate-constant: {A: 58.8, b: 3.49, Ea: 1.71e+04} + note: Reaction 150 +- equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 151 + type: falloff + low-P-rate-constant: {A: 1.419e+39, b: -6.642, Ea: 5769.0} + high-P-rate-constant: {A: 9.569e+08, b: 1.463, Ea: 1355.0} + Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0, HE: 0.5} + note: Reaction 151 +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 152 + rate-constant: {A: 1.81e+11, b: 0.0, Ea: 0.0} + note: Reaction 152 +- equation: 2 C2H4 <=> C2H3 + C2H5 # Reaction 153 + rate-constant: {A: 4.82e+14, b: 0.0, Ea: 7.153e+04} + note: Reaction 153 +- equation: C2H5 + CH3 <=> C2H4 + CH4 # Reaction 154 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: -2921.0} + note: Reaction 154 +- equation: C2H5 + O <=> C2H5O # Reaction 155 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.0} + note: Reaction 155 +- equation: C2H5 + O <=> C2H4 + OH # Reaction 156 + rate-constant: {A: 3.17e+12, b: 0.03, Ea: -394.0} + note: Reaction 156 +- equation: C2H5 + OH <=> C2H4 + H2O # Reaction 157 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.2926e+19, b: -1.96, Ea: 272.7} + - {P: 0.01 atm, A: 1.2184e+19, b: -1.9533, Ea: 238.8} + - {P: 0.1 atm, A: 4.1052e+19, b: -2.1007, Ea: 625.4} + - {P: 1.0 atm, A: 7.9406e+22, b: -2.9892, Ea: 3862.6} + - {P: 10.0 atm, A: 2.7926e+24, b: -3.3287, Ea: 7748.8} + - {P: 100.0 atm, A: 4.6961e+18, b: -1.5805, Ea: 7999.2} + note: Reaction 157 +- equation: C2H5 + OH <=> CH2OH + CH3 # Reaction 158 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 9.2017e+17, b: -1.2994, Ea: 2504.6} + - {P: 0.01 atm, A: 1.0981e+18, b: -1.3206, Ea: 2569.4} + - {P: 0.1 atm, A: 5.7367e+18, b: -1.5182, Ea: 3184.8} + - {P: 1.0 atm, A: 6.5278e+21, b: -2.3515, Ea: 6022.7} + - {P: 10.0 atm, A: 1.8799e+25, b: -3.2495, Ea: 1.05762e+04} + - {P: 100.0 atm, A: 6.5044e+22, b: -2.4427, Ea: 1.26466e+04} + note: Reaction 158 +- equation: C2H5 + HO2 <=> C2H5O + OH # Reaction 159 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 159 +- equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 160 + rate-constant: {A: 6.2e+12, b: 0.0, Ea: 0.0} + note: Reaction 160 +- equation: C2H5 + CH3O2 <=> C2H5O + CH3O # Reaction 161 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: -1000.0} + note: Reaction 161 +- equation: C2H5 + O2 <=> C2H5O2 # Reaction 162 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0001 atm, A: 1.28e+42, b: -11.12, Ea: 5137.0} + - {P: 0.0003 atm, A: 1.95e+43, b: -11.3, Ea: 5485.0} + - {P: 0.001 atm, A: 1.22e+44, b: -11.36, Ea: 5850.0} + - {P: 0.003 atm, A: 3.23e+44, b: -11.32, Ea: 6198.0} + - {P: 0.01 atm, A: 1.31e+45, b: -11.33, Ea: 6761.0} + - {P: 0.03 atm, A: 1.2e+45, b: -11.15, Ea: 7163.0} + - {P: 0.1 atm, A: 4.34e+44, b: -10.83, Ea: 7564.0} + - {P: 0.3 atm, A: 4.87e+43, b: -10.37, Ea: 7810.0} + - {P: 1.0 atm, A: 3.98e+42, b: -9.86, Ea: 8124.0} + - {P: 3.0 atm, A: 1.24e+40, b: -8.95, Ea: 7857.0} + - {P: 10.0 atm, A: 2.16e+37, b: -7.95, Ea: 7525.0} + - {P: 30.0 atm, A: 1.59e+34, b: -6.88, Ea: 6913.0} + - {P: 100.0 atm, A: 1.59e+30, b: -5.56, Ea: 5909.0} + note: Reaction 162 +- equation: C2H4 + HO2 <=> C2H5 + O2 # Reaction 163 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013158 atm, A: 2.8e+12, b: -0.4475, Ea: 1.2659e+04} + - {P: 0.98692 atm, A: 3.407e+08, b: 0.8178, Ea: 1.209e+04} + - {P: 9.8692 atm, A: 9.504e+14, b: -1.012, Ea: 1.6582e+04} + - {P: 98.692 atm, A: 2.553e+22, b: -3.0737, Ea: 2.2635e+04} + note: Reaction 163 +- equation: C2H4 + HO2 <=> C2H5O2 # Reaction 164 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013158 atm, A: 2.603e+47, b: -12.4497, Ea: 1.8715e+04} + - {P: 0.98692 atm, A: 6.596e+47, b: -12.1594, Ea: 2.0887e+04} + - {P: 9.8692 atm, A: 1.602e+45, b: -11.1015, Ea: 2.1254e+04} + - {P: 98.692 atm, A: 1.005e+41, b: -9.5433, Ea: 2.1399e+04} + note: Reaction 164 +- equation: C2H5O2 + H <=> C2H5O + OH # Reaction 165 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: Reaction 165 +- equation: C2H5O2 + O <=> C2H5O + O2 # Reaction 166 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -724.0} + note: Reaction 166 +- equation: C2H5O2 + HO2 <=> C2H5O2H + O2 # Reaction 167 + rate-constant: {A: 3.62e+11, b: 0.0, Ea: -1267.0} + note: Reaction 167 +- equation: C2H5O2 + CO <=> C2H5O + CO2 # Reaction 168 + rate-constant: {A: 1.6e+05, b: 2.18, Ea: 1.794e+04} + note: Reaction 168 +- equation: C2H5O2 + CH3 <=> C2H5O + CH3O # Reaction 169 + rate-constant: {A: 5.1e+12, b: 0.0, Ea: -1411.0} + note: Reaction 169 +- equation: C2H5O2 + CH4 <=> C2H5O2H + CH3 # Reaction 170 + rate-constant: {A: 12.4, b: 3.69, Ea: 2.13e+04} + note: Reaction 170 +- equation: C2H5O2 + CH2O <=> C2H5O2H + HCO # Reaction 171 + rate-constant: {A: 1.5848e+09, b: 1.111, Ea: 1.24995e+04} + note: Reaction 171 +- equation: C2H5O2 + CH2O <=> C2H5O2H + CO + H # Reaction 172 + rate-constant: {A: 2.454e+14, b: 0.027, Ea: 3.01333e+04} + note: Reaction 172 +- equation: C2H5 + C2H5O2 <=> 2 C2H5O # Reaction 173 + rate-constant: {A: 5.1e+12, b: 0.0, Ea: -1411.0} + note: Reaction 173 +- equation: 2 C2H5O2 <=> 2 C2H5O + O2 # Reaction 174 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} + note: Reaction 174 +- equation: C2H5O2H + H <=> C2H5O2 + H2 # Reaction 175 + rate-constant: {A: 4.3e+10, b: 0.0, Ea: 1860.0} + note: Reaction 175 +- equation: C2H5O2H + H <=> C2H5O + H2O # Reaction 176 + rate-constant: {A: 1.2e+10, b: 0.0, Ea: 1860.0} + note: Reaction 176 +- equation: C2H5O2H + O <=> C2H5O2 + OH # Reaction 177 + rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4750.0} + note: Reaction 177 +- equation: C2H5O2H + OH <=> C2H5O2 + H2O # Reaction 178 + rate-constant: {A: 1.1e+12, b: 0.0, Ea: -437.0} + note: Reaction 178 +- equation: C2H5O2H + HO2 <=> C2H5O2 + H2O2 # Reaction 179 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 1.0206e+04} + note: Reaction 179 +- equation: C2H5O2H <=> C2H5O + OH # Reaction 180 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 6.05e+58, b: -14.05, Ea: 5.4131e+04} + - {P: 1.0 atm, A: 9.26e+52, b: -11.91, Ea: 5.3378e+04} + - {P: 100.0 atm, A: 1.38e+33, b: -5.27, Ea: 4.8696e+04} + note: Reaction 180 +- equation: C2H3 + H <=> C2H4 # Reaction 181 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.1935e+26, b: -5.021, Ea: 3089.76} + - {P: 0.01 atm, A: 1.0535e+27, b: -5.0, Ea: 3073.36} + - {P: 0.1 atm, A: 2.107e+28, b: -5.085, Ea: 3485.77} + - {P: 1.0 atm, A: 8.82e+29, b: -5.236, Ea: 5080.16} + - {P: 10.0 atm, A: 3.6239e+22, b: -2.791, Ea: 2637.01} + - {P: 100.0 atm, A: 1.2495e+19, b: -1.592, Ea: 1961.09} + note: Reaction 181 +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 182 + rate-constant: {A: 7.17e+13, b: 0.0, Ea: 6.001e+04} + note: Reaction 182 +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 183 + rate-constant: {A: 6.189e+06, b: 2.31, Ea: 1.28299e+04} + note: Reaction 183 +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 184 + rate-constant: {A: 0.13488, b: 4.1965, Ea: -865.63} + note: Reaction 184 +- equation: C2H4 + HO2 <=> C2H3 + H2O2 # Reaction 185 + rate-constant: {A: 1914.0, b: 3.059, Ea: 2.07986e+04} + note: Reaction 185 +- equation: C2H4 + CH3O <=> C2H3 + CH3OH # Reaction 186 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: 6750.0} + note: Reaction 186 +- equation: C2H4 + CH3O2 <=> C2H3 + CH3O2H # Reaction 187 + rate-constant: {A: 3828.0, b: 3.059, Ea: 2.07986e+04} + note: Reaction 187 +- equation: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H # Reaction 188 + rate-constant: {A: 3828.0, b: 3.059, Ea: 2.07986e+04} + note: Reaction 188 +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 189 + duplicate: true + rate-constant: {A: 975.564, b: 2.947, Ea: 1.5148e+04} + note: Reaction 189 +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 190 + duplicate: true + rate-constant: {A: 8.1297e-05, b: 4.417, Ea: 8835.8} + note: Reaction 190 +- equation: C2H4 + C2H5 <=> C2H3 + C2H6 # Reaction 191 + duplicate: true + rate-constant: {A: 487.782, b: 2.947, Ea: 1.5148e+04} + note: Reaction 191 +- equation: C2H4 + C2H5 <=> C2H3 + C2H6 # Reaction 192 + duplicate: true + rate-constant: {A: 4.06485e-05, b: 4.417, Ea: 8835.8} + note: Reaction 192 +- equation: C2H4 + O <=> CH3 + HCO # Reaction 193 + rate-constant: {A: 5.708e+17, b: -1.713, Ea: 2887.76} + note: Reaction 193 +- equation: C2H4 + O <=> CH2CHO + H # Reaction 194 + rate-constant: {A: 3.005e+10, b: 0.795, Ea: 1952.53} + note: Reaction 194 +- equation: C2H4 + O <=> CH2 + CH2O # Reaction 195 + rate-constant: {A: 1.167e+08, b: 1.567, Ea: 3210.0} + note: Reaction 195 +- equation: C2H4 + O <=> CH2CO + H2 # Reaction 196 + rate-constant: {A: 2.118e+16, b: -1.617, Ea: 2859.63} + note: Reaction 196 +- equation: C2H4 + OH <=> CH2O + CH3 # Reaction 197 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.35, b: 2.92, Ea: -1732.7} + - {P: 0.025 atm, A: 31.9, b: 2.71, Ea: -1172.3} + - {P: 0.1 atm, A: 555.0, b: 2.36, Ea: -180.8} + - {P: 1.0 atm, A: 1.78e+05, b: 1.68, Ea: 2060.5} + - {P: 10.0 atm, A: 2.37e+09, b: 0.56, Ea: 6006.7} + - {P: 100.0 atm, A: 2.76e+13, b: -0.5, Ea: 1.14551e+04} + note: Reaction 197 +- equation: C2H4 + OH <=> CH3CHO + H # Reaction 198 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.37e-07, b: 5.3, Ea: -2050.6} + - {P: 0.025 atm, A: 8.73e-05, b: 4.57, Ea: -618.0} + - {P: 0.1 atm, A: 0.403, b: 3.54, Ea: 1881.7} + - {P: 1.0 atm, A: 0.0238, b: 3.91, Ea: 1722.7} + - {P: 10.0 atm, A: 8.25e+08, b: 1.01, Ea: 1.05073e+04} + - {P: 100.0 atm, A: 6.8e+09, b: 0.81, Ea: 1.38673e+04} + note: Reaction 198 +- equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 199 + type: falloff + low-P-rate-constant: {A: 6.346e+31, b: -4.664, Ea: 3780.0} + high-P-rate-constant: {A: 1.71e+10, b: 1.266, Ea: 2709.0} + Troe: {A: 0.788, T3: -1.02e+04, T1: 1.0e-30} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0, HE: 0.7, N2: 1.4} + note: Reaction 199 +- equation: C2H3 + O2 <=> CH2CHO + O # Reaction 200 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.44e+20, b: -2.67, Ea: 6742.0} + - {P: 0.01 atm, A: 1.12e+10, b: 0.62, Ea: -277.6} + - {P: 0.1 atm, A: 6.32e+20, b: -2.67, Ea: 6713.0} + - {P: 0.1 atm, A: 1.16e+10, b: 0.62, Ea: -247.7} + - {P: 0.316 atm, A: 8.07e+20, b: -2.7, Ea: 6724.0} + - {P: 0.316 atm, A: 1.36e+10, b: 0.6, Ea: -162.5} + - {P: 1.0 atm, A: 5.81e+20, b: -2.65, Ea: 6489.0} + - {P: 1.0 atm, A: 1.66e+10, b: 0.58, Ea: 38.4} + - {P: 3.16 atm, A: 3.68e+20, b: -2.53, Ea: 6406.0} + - {P: 3.16 atm, A: 7.97e+09, b: 0.67, Ea: 248.0} + - {P: 10.0 atm, A: 1.44e+23, b: -3.22, Ea: 8697.0} + - {P: 10.0 atm, A: 6.0e+09, b: 0.72, Ea: 778.1} + - {P: 31.6 atm, A: 2.57e+25, b: -3.77, Ea: 1.153e+04} + - {P: 31.6 atm, A: 1.29e+09, b: 0.92, Ea: 1219.0} + - {P: 100.0 atm, A: 8.34e+25, b: -3.8, Ea: 1.391e+04} + - {P: 100.0 atm, A: 6.43e+07, b: 1.28, Ea: 1401.0} + note: Reaction 200 +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 201 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.08e+07, b: 1.28, Ea: 3322.0} + - {P: 0.01 atm, A: 47.6, b: 2.75, Ea: -796.4} + - {P: 0.1 atm, A: 7.75e+06, b: 1.33, Ea: 3216.0} + - {P: 0.1 atm, A: 51.6, b: 2.73, Ea: -768.3} + - {P: 0.316 atm, A: 1.21e+07, b: 1.27, Ea: 3311.0} + - {P: 0.316 atm, A: 55.5, b: 2.73, Ea: -658.5} + - {P: 1.0 atm, A: 2.15e+07, b: 1.19, Ea: 3367.0} + - {P: 1.0 atm, A: 46.0, b: 2.76, Ea: -492.8} + - {P: 3.16 atm, A: 1.13e+08, b: 1.0, Ea: 3695.0} + - {P: 3.16 atm, A: 3.75, b: 3.07, Ea: -601.0} + - {P: 10.0 atm, A: 1.31e+11, b: 0.12, Ea: 5872.0} + - {P: 10.0 atm, A: 5.48, b: 3.07, Ea: 85.7} + - {P: 31.6 atm, A: 1.19e+09, b: 0.82, Ea: 5617.0} + - {P: 31.6 atm, A: 4.47e+08, b: 0.0, Ea: 955.0} + - {P: 100.0 atm, A: 1.06e+17, b: -1.45, Ea: 1.223e+04} + - {P: 100.0 atm, A: 20.2, b: 2.94, Ea: 1847.0} + note: Reaction 201 +- equation: C2H3 + O2 <=> CH2CO + OH # Reaction 202 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 866.0, b: 2.41, Ea: 6061.0} + - {P: 0.01 atm, A: 0.182, b: 3.12, Ea: 1331.0} + - {P: 0.1 atm, A: 891.0, b: 2.41, Ea: 6078.0} + - {P: 0.1 atm, A: 0.207, b: 3.11, Ea: 1383.0} + - {P: 0.316 atm, A: 943.0, b: 2.4, Ea: 6112.0} + - {P: 0.316 atm, A: 0.271, b: 3.08, Ea: 1496.0} + - {P: 1.0 atm, A: 1060.0, b: 2.39, Ea: 6180.0} + - {P: 1.0 atm, A: 0.526, b: 3.01, Ea: 1777.0} + - {P: 3.16 atm, A: 1090.0, b: 2.38, Ea: 6179.0} + - {P: 3.16 atm, A: 1.37, b: 2.9, Ea: 2225.0} + - {P: 10.0 atm, A: 1390.0, b: 2.36, Ea: 6074.0} + - {P: 10.0 atm, A: 0.419, b: 2.93, Ea: 2052.0} + - {P: 31.6 atm, A: 2.49e+06, b: 1.42, Ea: 8480.0} + - {P: 31.6 atm, A: 1.19e-04, b: 4.21, Ea: 2043.0} + - {P: 100.0 atm, A: 1.66e+10, b: 0.36, Ea: 1.201e+04} + - {P: 100.0 atm, A: 1.3e-03, b: 3.97, Ea: 3414.0} + note: Reaction 202 +- equation: C2H3 + O2 <=> CH2O + HCO # Reaction 203 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.77e+36, b: -7.6, Ea: 1.264e+04} + - {P: 0.01 atm, A: 5.04e+15, b: -1.28, Ea: 515.3} + - {P: 0.1 atm, A: 2.7e+36, b: -7.6, Ea: 1.261e+04} + - {P: 0.1 atm, A: 5.1e+15, b: -1.28, Ea: 513.0} + - {P: 0.316 atm, A: 2.17e+36, b: -7.57, Ea: 1.249e+04} + - {P: 0.316 atm, A: 5.34e+15, b: -1.29, Ea: 520.6} + - {P: 1.0 atm, A: 3.03e+35, b: -7.32, Ea: 1.182e+04} + - {P: 1.0 atm, A: 6.76e+15, b: -1.31, Ea: 645.7} + - {P: 3.16 atm, A: 1.59e+36, b: -7.47, Ea: 1.246e+04} + - {P: 3.16 atm, A: 1.05e+16, b: -1.36, Ea: 1066.0} + - {P: 10.0 atm, A: 5.76e+35, b: -7.2, Ea: 1.343e+04} + - {P: 10.0 atm, A: 2.84e+15, b: -1.18, Ea: 1429.0} + - {P: 31.6 atm, A: 3.54e+20, b: -2.57, Ea: 5578.0} + - {P: 31.6 atm, A: 1.14e+69, b: -19.23, Ea: 1.476e+04} + - {P: 100.0 atm, A: 3.03e+33, b: -6.28, Ea: 1.6e+04} + - {P: 100.0 atm, A: 4.68e+10, b: 0.19, Ea: 830.6} + note: Reaction 203 +- equation: C2H3 + O2 => CH2O + CO + H # Reaction 204 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.47e+36, b: -7.6, Ea: 1.264e+04} + - {P: 0.01 atm, A: 1.18e+16, b: -1.28, Ea: 515.3} + - {P: 0.1 atm, A: 6.29e+36, b: -7.6, Ea: 1.261e+04} + - {P: 0.1 atm, A: 1.19e+16, b: -1.28, Ea: 513.0} + - {P: 0.316 atm, A: 5.06e+36, b: -7.57, Ea: 1.249e+04} + - {P: 0.316 atm, A: 1.26e+16, b: -1.29, Ea: 520.6} + - {P: 1.0 atm, A: 7.07e+35, b: -7.32, Ea: 1.182e+04} + - {P: 1.0 atm, A: 1.58e+16, b: -1.31, Ea: 645.7} + - {P: 3.16 atm, A: 3.72e+36, b: -7.47, Ea: 1.246e+04} + - {P: 3.16 atm, A: 2.44e+16, b: -1.36, Ea: 1066.0} + - {P: 10.0 atm, A: 1.34e+36, b: -7.2, Ea: 1.343e+04} + - {P: 10.0 atm, A: 6.64e+15, b: -1.18, Ea: 1429.0} + - {P: 31.6 atm, A: 8.26e+20, b: -2.57, Ea: 5578.0} + - {P: 31.6 atm, A: 2.66e+69, b: -19.23, Ea: 1.476e+04} + - {P: 100.0 atm, A: 7.07e+33, b: -6.28, Ea: 1.6e+04} + - {P: 100.0 atm, A: 1.09e+11, b: 0.19, Ea: 830.6} + note: Reaction 204 +- equation: C2H3 + O2 <=> CH3O + CO # Reaction 205 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.19e+18, b: -2.66, Ea: 3201.0} + - {P: 0.01 atm, A: 1.29e+09, b: 0.18, Ea: -1717.0} + - {P: 0.1 atm, A: 4.06e+14, b: -1.32, Ea: 885.8} + - {P: 0.1 atm, A: 5.99e+11, b: -2.93, Ea: -9564.0} + - {P: 0.316 atm, A: 4.34e+14, b: -1.33, Ea: 900.6} + - {P: 0.316 atm, A: 2.91e+11, b: -2.93, Ea: -1.012e+04} + - {P: 1.0 atm, A: 1.03e+11, b: -0.33, Ea: -747.8} + - {P: 1.0 atm, A: 5.77e+21, b: -3.54, Ea: 4772.0} + - {P: 3.16 atm, A: 1.89e+12, b: -3.0, Ea: -8995.0} + - {P: 3.16 atm, A: 4.99e+15, b: -1.62, Ea: 1849.0} + - {P: 10.0 atm, A: 1.93e+24, b: -5.63, Ea: 1.8} + - {P: 10.0 atm, A: 9.33e+16, b: -1.96, Ea: 3324.0} + - {P: 31.6 atm, A: 1.1e+18, b: -2.22, Ea: 5178.0} + - {P: 31.6 atm, A: 1.02e+72, b: -20.69, Ea: 1.586e+04} + - {P: 100.0 atm, A: 5.79e+32, b: -6.45, Ea: 1.681e+04} + - {P: 100.0 atm, A: 1.1e+09, b: 0.31, Ea: 1024.0} + note: Reaction 205 +- equation: C2H3 + O2 <=> CH3 + CO2 # Reaction 206 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.37e+35, b: -7.76, Ea: 1.263e+04} + - {P: 0.01 atm, A: 6.27e+13, b: -1.16, Ea: 406.3} + - {P: 0.1 atm, A: 1.73e+35, b: -7.72, Ea: 1.252e+04} + - {P: 0.1 atm, A: 6.24e+13, b: -1.16, Ea: 401.4} + - {P: 0.316 atm, A: 4.47e+34, b: -7.55, Ea: 1.214e+04} + - {P: 0.316 atm, A: 6.12e+13, b: -1.16, Ea: 397.0} + - {P: 1.0 atm, A: 7.25e+31, b: -6.7, Ea: 1.044e+04} + - {P: 1.0 atm, A: 5.32e+13, b: -1.14, Ea: 446.7} + - {P: 3.16 atm, A: 3.63e+35, b: -7.75, Ea: 1.283e+04} + - {P: 3.16 atm, A: 1.45e+14, b: -1.26, Ea: 987.7} + - {P: 10.0 atm, A: 2.09e+35, b: -7.53, Ea: 1.405e+04} + - {P: 10.0 atm, A: 5.02e+13, b: -1.11, Ea: 1409.0} + - {P: 31.6 atm, A: 3.84e+18, b: -2.44, Ea: 5408.0} + - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 1.543e+04} + - {P: 100.0 atm, A: 1.21e+32, b: -6.32, Ea: 1.619e+04} + - {P: 100.0 atm, A: 9.21e+08, b: 0.25, Ea: 855.3} + note: Reaction 206 +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 207 + rate-constant: {A: 1.7e+14, b: 0.0, Ea: 0.0} + note: Reaction 207 +- equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 208 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 0.0} + note: Reaction 208 +- equation: 2 C2H3 <=> C2H2 + C2H4 # Reaction 209 + rate-constant: {A: 1.45e+13, b: 0.0, Ea: 0.0} + note: Reaction 209 +- equation: C2H3 + HO2 => CH2CHO + OH # Reaction 210 + rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} + note: Reaction 210 +- equation: C2H3 + O <=> CH2CHO # Reaction 211 + rate-constant: {A: 1.03e+13, b: 0.2, Ea: -427.0} + note: Reaction 211 +- equation: C2H3 + O <=> C2H2 + OH # Reaction 212 + rate-constant: {A: 1.03e+12, b: 0.2, Ea: -427.0} + note: Reaction 212 +- equation: C2H3 + HCO <=> C2H4 + CO # Reaction 213 + rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} + note: Reaction 213 +- equation: C2H2 + O2 <=> 2 HCO # Reaction 214 + duplicate: true + rate-constant: {A: 6.1e+12, b: 0.0, Ea: 5.325e+04} + note: Reaction 214 +- equation: C2H2 + O2 <=> 2 HCO # Reaction 215 + duplicate: true + rate-constant: {A: 1.7e+07, b: 1.67, Ea: 7.096e+04} + note: Reaction 215 +- equation: C2H2 + CH3O2 <=> CH2CHO + CH2O # Reaction 216 + rate-constant: {A: 4.458e-03, b: 4.301, Ea: 9043.02} + note: Reaction 216 +- equation: C2H2 + OH <=> CH2CO + H # Reaction 217 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1578.0, b: 2.56, Ea: -844.5} + - {P: 0.025 atm, A: 1.518e+04, b: 2.28, Ea: -292.1} + - {P: 0.1 atm, A: 3.017e+05, b: 1.92, Ea: 598.1} + - {P: 1.0 atm, A: 7.528e+06, b: 1.55, Ea: 2106.0} + - {P: 10.0 atm, A: 5.101e+06, b: 1.65, Ea: 3400.0} + - {P: 100.0 atm, A: 1.457e+04, b: 2.45, Ea: 4477.0} + note: Reaction 217 +- equation: C2H2 + OH <=> CH3 + CO # Reaction 218 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.757e+05, b: 1.68, Ea: -329.8} + - {P: 0.025 atm, A: 4.372e+06, b: 1.4, Ea: 226.5} + - {P: 0.1 atm, A: 7.648e+07, b: 1.05, Ea: 1115.0} + - {P: 1.0 atm, A: 1.277e+09, b: 0.73, Ea: 2579.0} + - {P: 10.0 atm, A: 4.312e+08, b: 0.92, Ea: 3736.0} + - {P: 100.0 atm, A: 8.25e+05, b: 1.77, Ea: 4697.0} + note: Reaction 218 +- equation: C2H2 + O <=> CH2 + CO # Reaction 219 + rate-constant: {A: 1.05e+08, b: 1.35, Ea: 1690.0} + note: Reaction 219 +- equation: C2H2 + O <=> H + HCCO # Reaction 220 + rate-constant: {A: 4.43e+11, b: 0.5, Ea: 2828.5} + note: Reaction 220 +- equation: C2H2 + HO2 <=> CH2CHO + O # Reaction 221 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.5e+06, b: 1.19, Ea: 1.288e+04} + - {P: 0.01 atm, A: 2.94e-04, b: 4.16, Ea: 7736.0} + - {P: 0.1 atm, A: 1.16e+08, b: 0.77, Ea: 1.36e+04} + - {P: 0.1 atm, A: 6.14e-03, b: 3.81, Ea: 8394.0} + - {P: 0.316 atm, A: 1.2e+07, b: 1.09, Ea: 1.305e+04} + - {P: 0.316 atm, A: 5.44e-04, b: 4.09, Ea: 8044.0} + - {P: 1.0 atm, A: 3.02e+07, b: 0.98, Ea: 1.331e+04} + - {P: 1.0 atm, A: 2.48e-04, b: 4.19, Ea: 8203.0} + - {P: 3.16 atm, A: 1.98e+74, b: -16.33, Ea: 1.092e+05} + - {P: 3.16 atm, A: 6.57e+04, b: 1.85, Ea: 1.236e+04} + - {P: 10.0 atm, A: 7.5e+14, b: -1.17, Ea: 1.835e+04} + - {P: 10.0 atm, A: 0.292, b: 3.38, Ea: 1.059e+04} + - {P: 31.6 atm, A: 8.63e+18, b: -2.27, Ea: 2.223e+04} + - {P: 31.6 atm, A: 1.95, b: 3.17, Ea: 1.174e+04} + - {P: 100.0 atm, A: 5.78e+18, b: -2.09, Ea: 2.435e+04} + - {P: 100.0 atm, A: 0.11, b: 3.52, Ea: 1.198e+04} + note: Reaction 221 +- equation: C2H2 + HO2 <=> CH2CO + OH # Reaction 222 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.25e-07, b: 4.75, Ea: 1.553e+04} + - {P: 0.01 atm, A: 1.31e-14, b: 6.58, Ea: 1.027e+04} + - {P: 0.1 atm, A: 6.7e-07, b: 4.74, Ea: 1.555e+04} + - {P: 0.1 atm, A: 1.29e-14, b: 6.59, Ea: 1.033e+04} + - {P: 0.316 atm, A: 4.18e-07, b: 4.81, Ea: 1.541e+04} + - {P: 0.316 atm, A: 3.99e-14, b: 6.36, Ea: 1.027e+04} + - {P: 1.0 atm, A: 5.28e-07, b: 4.78, Ea: 1.546e+04} + - {P: 1.0 atm, A: 3.28e-15, b: 6.7, Ea: 1.009e+04} + - {P: 3.16 atm, A: 1.04e-06, b: 4.69, Ea: 1.564e+04} + - {P: 3.16 atm, A: 8.71e-21, b: 8.3, Ea: 8107.0} + - {P: 10.0 atm, A: 4.68e-05, b: 4.22, Ea: 1.678e+04} + - {P: 10.0 atm, A: 8.36e-22, b: 8.76, Ea: 8804.0} + - {P: 31.6 atm, A: 0.899, b: 2.97, Ea: 1.973e+04} + - {P: 31.6 atm, A: 6.87e-14, b: 6.67, Ea: 1.313e+04} + - {P: 100.0 atm, A: 3580.0, b: 1.97, Ea: 2.301e+04} + - {P: 100.0 atm, A: 6.63e-12, b: 6.15, Ea: 1.473e+04} + note: Reaction 222 +- equation: C2H2 + HO2 <=> CH2O + HCO # Reaction 223 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.9e+13, b: -1.17, Ea: 1.375e+04} + - {P: 0.01 atm, A: 8.43, b: 2.56, Ea: 7382.0} + - {P: 0.1 atm, A: 4.26, b: 2.64, Ea: 7253.0} + - {P: 0.1 atm, A: 1.56e+13, b: -1.05, Ea: 1.352e+04} + - {P: 0.316 atm, A: 2.59e-06, b: 4.34, Ea: 4525.0} + - {P: 0.316 atm, A: 6.9e+09, b: 0.0, Ea: 1.172e+04} + - {P: 1.0 atm, A: 3.33e+102, b: -24.18, Ea: 1.386e+05} + - {P: 1.0 atm, A: 8.07e+07, b: 0.6, Ea: 1.085e+04} + - {P: 3.16 atm, A: 5.22e+15, b: -1.75, Ea: 1.518e+04} + - {P: 3.16 atm, A: 3.54, b: 2.69, Ea: 8025.0} + - {P: 10.0 atm, A: 7.32e+35, b: -7.77, Ea: 2.697e+04} + - {P: 10.0 atm, A: 9.84e+06, b: 0.91, Ea: 1.171e+04} + - {P: 31.6 atm, A: 1.78e+28, b: -5.3, Ea: 2.513e+04} + - {P: 31.6 atm, A: 1.79e+04, b: 1.7, Ea: 1.125e+04} + - {P: 100.0 atm, A: 2.47e+16, b: -1.7, Ea: 2.003e+04} + - {P: 100.0 atm, A: 4.32e-06, b: 4.31, Ea: 6829.0} + note: Reaction 223 +- equation: C2H2 + HO2 => CH2O + CO + H # Reaction 224 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.1e+13, b: -1.17, Ea: 1.375e+04} + - {P: 0.01 atm, A: 19.7, b: 2.56, Ea: 7382.0} + - {P: 0.1 atm, A: 9.94, b: 2.64, Ea: 7253.0} + - {P: 0.1 atm, A: 3.63e+13, b: -1.05, Ea: 1.352e+04} + - {P: 0.316 atm, A: 6.05e-06, b: 4.34, Ea: 4525.0} + - {P: 0.316 atm, A: 1.61e+10, b: 0.0, Ea: 1.172e+04} + - {P: 1.0 atm, A: 7.77e+102, b: -24.18, Ea: 1.386e+05} + - {P: 1.0 atm, A: 1.88e+08, b: 0.6, Ea: 1.085e+04} + - {P: 3.16 atm, A: 1.22e+16, b: -1.75, Ea: 1.518e+04} + - {P: 3.16 atm, A: 8.26, b: 2.69, Ea: 8025.0} + - {P: 10.0 atm, A: 1.71e+36, b: -7.77, Ea: 2.697e+04} + - {P: 10.0 atm, A: 2.3e+07, b: 0.91, Ea: 1.171e+04} + - {P: 31.6 atm, A: 4.14e+28, b: -5.3, Ea: 2.513e+04} + - {P: 31.6 atm, A: 4.19e+04, b: 1.7, Ea: 1.125e+04} + - {P: 100.0 atm, A: 5.77e+16, b: -1.7, Ea: 2.003e+04} + - {P: 100.0 atm, A: 1.01e-05, b: 4.31, Ea: 6829.0} + note: Reaction 224 +- equation: C2H2 + HO2 <=> CH3O + CO # Reaction 225 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.54e+11, b: 0.0, Ea: 4.951e+04} + - {P: 0.01 atm, A: 2.89e+04, b: 1.23, Ea: 9903.0} + - {P: 0.1 atm, A: 2.78e+08, b: 0.01, Ea: 1.192e+04} + - {P: 0.1 atm, A: 9.67e-07, b: 4.15, Ea: 5173.0} + - {P: 0.316 atm, A: 8.06e+07, b: 0.18, Ea: 1.165e+04} + - {P: 0.316 atm, A: 1.84e-08, b: 4.62, Ea: 4517.0} + - {P: 1.0 atm, A: 8.94e+69, b: -15.85, Ea: 1.025e+05} + - {P: 1.0 atm, A: 5.38e+05, b: 0.86, Ea: 1.07e+04} + - {P: 3.16 atm, A: 5.66e+12, b: -1.25, Ea: 1.457e+04} + - {P: 3.16 atm, A: 5.37e-04, b: 3.42, Ea: 7218.0} + - {P: 10.0 atm, A: 3.3e+23, b: -4.45, Ea: 2.121e+04} + - {P: 31.6 atm, A: 2.43e+22, b: -3.96, Ea: 2.265e+04} + - {P: 31.6 atm, A: 8.11, b: 2.3, Ea: 1.056e+04} + - {P: 100.0 atm, A: 1.17e+18, b: -2.57, Ea: 2.236e+04} + - {P: 100.0 atm, A: 6.86e-04, b: 3.42, Ea: 9329.0} + note: Reaction 225 +- equation: C2H2 + HO2 <=> CH3 + CO2 # Reaction 226 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.15e-07, b: 4.31, Ea: 4614.0} + - {P: 0.01 atm, A: 2.01e+08, b: 0.0, Ea: 1.179e+04} + - {P: 0.1 atm, A: 1.1e-07, b: 4.32, Ea: 4622.0} + - {P: 0.1 atm, A: 2.01e+08, b: 0.0, Ea: 1.178e+04} + - {P: 0.316 atm, A: 1.75e+142, b: -35.04, Ea: 1.887e+05} + - {P: 0.316 atm, A: 1.55e+05, b: 0.95, Ea: 1.02e+04} + - {P: 1.0 atm, A: 3.96e+84, b: -19.8, Ea: 1.198e+05} + - {P: 1.0 atm, A: 1.38e+06, b: 0.68, Ea: 1.081e+04} + - {P: 3.16 atm, A: 5.02e+13, b: -1.6, Ea: 1.498e+04} + - {P: 3.16 atm, A: 9.29e-03, b: 3.0, Ea: 7659.0} + - {P: 10.0 atm, A: 8.56e+28, b: -6.15, Ea: 2.403e+04} + - {P: 10.0 atm, A: 1.86e+04, b: 1.26, Ea: 1.123e+04} + - {P: 31.6 atm, A: 1.28e+27, b: -5.42, Ea: 2.538e+04} + - {P: 31.6 atm, A: 289.0, b: 1.79, Ea: 1.124e+04} + - {P: 100.0 atm, A: 1.71e+15, b: -1.8, Ea: 2.037e+04} + - {P: 100.0 atm, A: 3.9e-07, b: 4.21, Ea: 7314.0} + note: Reaction 226 +- equation: CH3CHO (+M) <=> CH3 + HCO (+M) # Reaction 227 + type: falloff + low-P-rate-constant: {A: 1.144e+59, b: -11.3, Ea: 9.59125e+04} + high-P-rate-constant: {A: 2.72e+22, b: -1.74, Ea: 8.6355e+04} + Troe: {A: 0.183, T3: 462.0, T1: 1.6773e+05, T2: 1.58e+06} + note: Reaction 227 +- equation: CH3CHO <=> CH4 + CO # Reaction 228 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 5.124e+45, b: -9.85, Ea: 8.9018e+04} + - {P: 0.1 atm, A: 1.438e+45, b: -9.65, Ea: 8.7925e+04} + - {P: 1.0 atm, A: 1.867e+45, b: -9.43, Ea: 8.9415e+04} + - {P: 10.0 atm, A: 1.639e+45, b: -9.1, Ea: 9.2793e+04} + note: Reaction 228 +- equation: CH3CHO <=> CH2CO + H2 # Reaction 229 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 3.979e+44, b: -10.07, Ea: 8.7428e+04} + - {P: 0.1 atm, A: 7.38e+44, b: -10.05, Ea: 8.8422e+04} + - {P: 1.0 atm, A: 8.544e+44, b: -9.77, Ea: 9.0905e+04} + - {P: 10.0 atm, A: 2.219e+45, b: -9.55, Ea: 9.4879e+04} + note: Reaction 229 +- equation: CH3CHO + H <=> CH2CHO + H2 # Reaction 230 + rate-constant: {A: 1.05e+05, b: 2.5, Ea: 8041.0} + note: Reaction 230 +- equation: CH3CHO + OH <=> CH2CHO + H2O # Reaction 231 + rate-constant: {A: 8.5e+13, b: 0.0, Ea: 5313.0} + note: Reaction 231 +- equation: CH3CHO + HO2 <=> CH2CHO + H2O2 # Reaction 232 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 2.3248e+04} + note: Reaction 232 +- equation: CH3 + CH3CHO <=> CH2CHO + CH4 # Reaction 233 + rate-constant: {A: 1.437, b: 3.7, Ea: 8857.0} + note: Reaction 233 +- equation: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H # Reaction 234 + duplicate: true + rate-constant: {A: 8.23e-03, b: 4.2759, Ea: 1.6817e+04} + note: Reaction 234 +- equation: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H # Reaction 235 + duplicate: true + rate-constant: {A: 7.08e-09, b: 5.6571, Ea: 1.1699e+04} + note: Reaction 235 +- equation: CH2CHO + HO2 => CH2O + CO + H2O # Reaction 236 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 236 +- equation: CH2CHO + HO2 => CH2O + HCO + OH # Reaction 237 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 237 +- equation: CH2CHO <=> CH2CO + H # Reaction 238 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.39e+25, b: -4.8, Ea: 4.3424e+04} + - {P: 0.025 atm, A: 2.48e+27, b: -5.23, Ea: 4.4304e+04} + - {P: 0.1 atm, A: 2.37e+30, b: -5.86, Ea: 4.6114e+04} + - {P: 1.0 atm, A: 1.32e+34, b: -6.57, Ea: 4.9454e+04} + - {P: 10.0 atm, A: 3.46e+36, b: -6.92, Ea: 5.2979e+04} + - {P: 100.0 atm, A: 1.18e+36, b: -6.48, Ea: 5.5171e+04} + note: Reaction 238 +- equation: CH2CHO <=> CH3 + CO # Reaction 239 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.16e+30, b: -6.07, Ea: 4.1332e+04} + - {P: 0.025 atm, A: 1.54e+31, b: -6.27, Ea: 4.2478e+04} + - {P: 0.1 atm, A: 6.37e+32, b: -6.57, Ea: 4.4282e+04} + - {P: 1.0 atm, A: 6.51e+34, b: -6.87, Ea: 4.7191e+04} + - {P: 10.0 atm, A: 2.15e+35, b: -6.67, Ea: 4.9548e+04} + - {P: 100.0 atm, A: 2.23e+33, b: -5.97, Ea: 5.0448e+04} + note: Reaction 239 +- equation: CH2CHO + H <=> CH3 + HCO # Reaction 240 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.4865e+17, b: -0.903, Ea: 3023.5} + - {P: 0.01 atm, A: 1.9331e+17, b: -0.935, Ea: 3119.8} + - {P: 0.1 atm, A: 2.5358e+18, b: -1.243, Ea: 4061.8} + - {P: 1.0 atm, A: 1.9282e+22, b: -2.3, Ea: 7692.7} + - {P: 10.0 atm, A: 2.7876e+25, b: -3.1, Ea: 1.24544e+04} + - {P: 100.0 atm, A: 7.4673e+20, b: -1.693, Ea: 1.34293e+04} + note: Reaction 240 +- equation: CH2CHO + OH <=> CH2CO + H2O # Reaction 241 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 241 +- equation: CH2CHO + OH <=> CH2OH + HCO # Reaction 242 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 242 +- equation: CH2CHO + O <=> CH2O + HCO # Reaction 243 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 243 +- equation: CH2CHO + O2 <=> CH2CO + HO2 # Reaction 244 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 2.373e+04} + - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 2.737e+04} + - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 2.38e+04} + - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 2.529e+04} + note: Reaction 244 +- equation: CH2CHO + O2 => CH2O + CO + OH # Reaction 245 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.68e+17, b: -1.84, Ea: 6530.0} + - {P: 0.1 atm, A: 1.52e+20, b: -2.58, Ea: 8980.0} + - {P: 1.0 atm, A: 1.65e+19, b: -2.22, Ea: 1.034e+04} + - {P: 10.0 atm, A: 8.953e+13, b: -0.6, Ea: 1.012e+04} + note: Reaction 245 +- equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 246 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0, HE: 0.7} + note: Reaction 246 +- equation: CH2CO + H <=> H2 + HCCO # Reaction 247 + rate-constant: {A: 1.401e+15, b: -0.171, Ea: 8783.2} + note: Reaction 247 +- equation: CH2CO + OH => H2O + HCCO # Reaction 248 + duplicate: true + rate-constant: {A: 3.93e+04, b: 2.45, Ea: 4524.0} + note: Reaction 248 +- equation: CH2CO + OH => H2O + HCCO # Reaction 249 + duplicate: true + rate-constant: {A: 260.0, b: 2.7, Ea: 1279.0} + note: Reaction 249 +- equation: CH2CO + OH <=> CH2OH + CO # Reaction 250 + duplicate: true + rate-constant: {A: 3.5e+07, b: 1.41, Ea: -1249.0} + note: Reaction 250 +- equation: CH2CO + OH <=> CH2OH + CO # Reaction 251 + duplicate: true + rate-constant: {A: 4.09e+06, b: 1.76, Ea: 2088.0} + note: Reaction 251 +- equation: CH2CO + OH => CH3 + CO2 # Reaction 252 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0001 atm, A: 1.17e+12, b: -0.11, Ea: 36.7} + - {P: 0.0001 atm, A: 3.61e-15, b: -15.54, Ea: -9.058e+04} + - {P: 0.001 atm, A: 1.17e+12, b: -0.11, Ea: 36.4} + - {P: 0.001 atm, A: 2.81e-07, b: -0.8, Ea: -2.658e+04} + - {P: 0.01 atm, A: 1.54e+12, b: -0.15, Ea: 133.4} + - {P: 0.01 atm, A: 1.34e-08, b: -0.62, Ea: -2.788e+04} + - {P: 1.0 atm, A: 2.7e+25, b: -3.95, Ea: 9988.0} + - {P: 1.0 atm, A: 3.06e+08, b: 0.91, Ea: 374.8} + - {P: 10.0 atm, A: 4.64e+23, b: -3.26, Ea: 1.29e+04} + - {P: 10.0 atm, A: 3.92e+05, b: 1.68, Ea: 431.6} + - {P: 20.0 atm, A: 4.58e+22, b: -2.93, Ea: 1.361e+04} + - {P: 20.0 atm, A: 4.22e+04, b: 1.93, Ea: 348.5} + - {P: 50.0 atm, A: 1.7e+22, b: -2.76, Ea: 1.525e+04} + - {P: 50.0 atm, A: 990.0, b: 2.38, Ea: 196.4} + - {P: 100.0 atm, A: 9.59e+21, b: -2.66, Ea: 1.667e+04} + - {P: 100.0 atm, A: 26.7, b: 2.83, Ea: 3.0} + note: Reaction 252 +- equation: CH2CO + H <=> CH3 + CO # Reaction 253 + rate-constant: {A: 7.8e+08, b: 1.45, Ea: 2780.0} + note: Reaction 253 +- equation: CH2CO + O2 => CH2O + CO2 # Reaction 254 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 3.7e+04} + note: Reaction 254 +- equation: CH2CO + O2 => CO + HCO + OH # Reaction 255 + rate-constant: {A: 3.0e+14, b: 0.0, Ea: 4.0e+04} + note: Reaction 255 +- equation: CH2CO + O2 => HCCO + HO2 # Reaction 256 + rate-constant: {A: 1.36e+07, b: 2.0, Ea: 5.45264e+04} + note: Reaction 256 +- equation: CH2CO + O <=> CH2 + CO2 # Reaction 257 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 1350.0} + note: Reaction 257 +- equation: CH2CO + CH3 <=> C2H5 + CO # Reaction 258 + rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9468.0} + note: Reaction 258 +- equation: HCCO + O2 => 2 CO + OH # Reaction 259 + rate-constant: {A: 2.865e+11, b: -0.02, Ea: 1020.0} + note: Reaction 259 +- equation: HCCO + O2 => CO + CO2 + H # Reaction 260 + rate-constant: {A: 7.17e+12, b: -0.142, Ea: 1150.0} + note: Reaction 260 +- equation: HCCO + O2 => CO + HCO + O # Reaction 261 + rate-constant: {A: 327.0, b: 2.692, Ea: 3541.0} + note: Reaction 261 +- equation: HCCO + OH <=> CH2CO + O # Reaction 262 + rate-constant: {A: 1.265e+06, b: 1.99, Ea: 1.128e+04} + note: Reaction 262 +- equation: HCCO + OH <=> CH2O + CO # Reaction 263 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.187e+21, b: -2.459, Ea: 2527.6} + - {P: 100.0 atm, A: 1.1e+08, b: 0.11, Ea: 52.0} + note: Reaction 263 +- equation: HCCO + OH => 2 CO + 2 H # Reaction 264 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.632e+08, b: 1.41, Ea: 845.0} + - {P: 0.1 atm, A: 2.632e+08, b: 1.41, Ea: 845.0} + - {P: 1.0 atm, A: 2.638e+08, b: 1.41, Ea: 849.0} + - {P: 10.0 atm, A: 2.963e+08, b: 1.4, Ea: 917.0} + - {P: 100.0 atm, A: 8.19e+08, b: 1.28, Ea: 1531.0} + note: Reaction 264 +- equation: HCCO + OH <=> CH2 + CO2 # Reaction 265 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.018e+19, b: -2.08, Ea: 44.0} + - {P: 0.1 atm, A: 7.912e+18, b: -2.018, Ea: 20.4} + - {P: 0.1 atm, A: 6.572e+14, b: -1.035, Ea: 3238.3} + - {P: 1.0 atm, A: 1.47e+27, b: -4.654, Ea: 2176.2} + - {P: 1.0 atm, A: 2.082e+20, b: -2.415, Ea: 2101.0} + - {P: 10.0 atm, A: 2.126e+24, b: -3.6, Ea: 1997.1} + note: Reaction 265 +- equation: HCCO + O => 2 CO + H # Reaction 266 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} + note: Reaction 266 +- equation: CH2 + HCCO <=> C2H3 + CO # Reaction 267 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 267 +- equation: H + HCCO <=> CH2 + CO # Reaction 268 + rate-constant: {A: 1.05e+04, b: 2.77, Ea: 1463.0} + note: Reaction 268 +- equation: 2 HCCO => C2H2 + 2 CO # Reaction 269 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 269 +- equation: CH3CHO + H <=> C2H5O # Reaction 270 + rate-constant: {A: 4.61e+07, b: 1.71, Ea: 7090.0} + note: Reaction 270 +- equation: C2H5O (+M) <=> CH2O + CH3 (+M) # Reaction 271 + type: falloff + low-P-rate-constant: {A: 4.7e+25, b: -3.0, Ea: 1.6532e+04} + high-P-rate-constant: {A: 6.3e+10, b: 0.93, Ea: 1.7098e+04} + Troe: {A: 0.426, T3: 0.3, T1: 2278.0, T2: 1.0e+05} + note: Reaction 271 +- equation: C2H5O + O2 <=> CH3CHO + HO2 # Reaction 272 + rate-constant: {A: 4.28e+10, b: 0.0, Ea: 1097.0} + note: Reaction 272 +- equation: CH3O + HCO <=> CH3OH + CO # Reaction 273 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 273 +- equation: C3H8 (+M) <=> C2H5 + CH3 (+M) # Reaction 274 + type: falloff + low-P-rate-constant: {A: 5.64e+74, b: -15.74, Ea: 9.8714e+04} + high-P-rate-constant: {A: 1.29e+37, b: -5.84, Ea: 9.738e+04} + Troe: {A: 0.31, T3: 50.0, T1: 3000.0, T2: 9000.0} + efficiencies: {C2H6: 4.3, CH4: 2.9, CO: 2.2, CO2: 2.9, H2: 3.0, H2O: 9.0, + HE: 0.7, N2: 1.5} + note: Reaction 274 +- equation: H + NC3H7 (+M) <=> C3H8 (+M) # Reaction 275 + type: falloff + low-P-rate-constant: {A: 3.01e+48, b: -9.32, Ea: 5833.6} + high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.498, T3: 1314.0, T1: 1314.0, T2: 5.0e+04} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0} + note: Reaction 275 +- equation: H + IC3H7 <=> C3H8 # Reaction 276 + rate-constant: {A: 1.66e+13, b: 0.22, Ea: 0.0} + note: Reaction 276 +- equation: C3H8 + IC3H7 <=> C3H8 + NC3H7 # Reaction 277 + rate-constant: {A: 8.44e-03, b: 4.2, Ea: 8724.0} + note: Reaction 277 +- equation: C3H8 + O2 <=> HO2 + NC3H7 # Reaction 278 + rate-constant: {A: 3.97e+13, b: 0.0, Ea: 5.09e+04} + note: Reaction 278 +- equation: C3H8 + H <=> H2 + NC3H7 # Reaction 279 + rate-constant: {A: 7.7e+06, b: 2.25, Ea: 7428.0} + note: Reaction 279 +- equation: C3H8 + H <=> H2 + IC3H7 # Reaction 280 + rate-constant: {A: 6.1e+06, b: 2.22, Ea: 4960.0} + note: Reaction 280 +- equation: C3H8 + O <=> NC3H7 + OH # Reaction 281 + rate-constant: {A: 3.71e+06, b: 2.4, Ea: 5505.0} + note: Reaction 281 +- equation: C3H8 + OH <=> H2O + NC3H7 # Reaction 282 + rate-constant: {A: 6.86508e+06, b: 2.0, Ea: 677.309} + note: Reaction 282 +- equation: C3H8 + OH <=> H2O + IC3H7 # Reaction 283 + rate-constant: {A: 5.3e+06, b: 1.93, Ea: -241.0} + note: Reaction 283 +- equation: C3H8 + HO2 <=> H2O2 + NC3H7 # Reaction 284 + rate-constant: {A: 0.2704, b: 4.125, Ea: 1.5176e+04} + note: Reaction 284 +- equation: C3H8 + HO2 <=> H2O2 + IC3H7 # Reaction 285 + rate-constant: {A: 6.324, b: 3.67, Ea: 1.3416e+04} + note: Reaction 285 +- equation: C3H8 + CH3 <=> CH4 + IC3H7 # Reaction 286 + rate-constant: {A: 1.51, b: 3.46, Ea: 5480.0} + note: Reaction 286 +- equation: C3H8 + CH3 <=> CH4 + NC3H7 # Reaction 287 + rate-constant: {A: 34.5, b: 3.44, Ea: 1.04e+04} + note: Reaction 287 +- equation: C2H3 + C3H8 <=> C2H4 + NC3H7 # Reaction 288 + rate-constant: {A: 840.0, b: 3.05, Ea: 6000.0} + note: Reaction 288 +- equation: C2H5 + C3H8 <=> C2H6 + NC3H7 # Reaction 289 + rate-constant: {A: 0.3132, b: 3.76, Ea: 9585.8} + note: Reaction 289 +- equation: C3H8 + CH3O2 <=> CH3O2H + NC3H7 # Reaction 290 + rate-constant: {A: 6.71, b: 3.72, Ea: 1.69e+04} + note: Reaction 290 +- equation: C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 # Reaction 291 + rate-constant: {A: 7.14, b: 3.65, Ea: 1.71e+04} + note: Reaction 291 +- equation: C3H8 + O2 <=> HO2 + IC3H7 # Reaction 292 + rate-constant: {A: 3.97e+13, b: 0.0, Ea: 4.77e+04} + note: Reaction 292 +- equation: C3H8 + O <=> IC3H7 + OH # Reaction 293 + rate-constant: {A: 5.49e+05, b: 2.5, Ea: 3140.0} + note: Reaction 293 +- equation: C2H3 + C3H8 <=> C2H4 + IC3H7 # Reaction 294 + rate-constant: {A: 1020.0, b: 2.92, Ea: 4200.0} + note: Reaction 294 +- equation: C2H5 + C3H8 <=> C2H6 + IC3H7 # Reaction 295 + rate-constant: {A: 0.1566, b: 3.71, Ea: 6555.4} + note: Reaction 295 +- equation: C3H8 + CH3O2 <=> CH3O2H + IC3H7 # Reaction 296 + rate-constant: {A: 40.2, b: 3.41, Ea: 1.41e+04} + note: Reaction 296 +- equation: H + IC3H7 <=> C2H5 + CH3 # Reaction 297 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 297 +- equation: IC3H7 + OH <=> C3H6 + H2O # Reaction 298 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: Reaction 298 +- equation: IC3H7 + O <=> CH3 + CH3CHO # Reaction 299 + rate-constant: {A: 4.56e+13, b: 0.0, Ea: 0.0} + note: Reaction 299 +- equation: IC3H7 + O <=> C3H6 + OH # Reaction 300 + rate-constant: {A: 2.74e+13, b: 0.0, Ea: 0.0} + note: Reaction 300 +- equation: NC3H7 + O2 <=> C3H6 + HO2 # Reaction 301 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.05e+10, b: 0.0206, Ea: 501.905} + - {P: 0.1 atm, A: 7.47e+15, b: -1.45, Ea: 4112.9} + - {P: 1.0 atm, A: 1.18e+19, b: -2.35, Ea: 7299.53} + - {P: 10.0 atm, A: 2.63, b: 3.46, Ea: 2481.17} + - {P: 100.0 atm, A: 737.0, b: 2.71, Ea: 5496.47} + note: Reaction 301 +- equation: IC3H7 + O2 <=> C3H6 + HO2 # Reaction 302 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.91e+09, b: 0.428, Ea: -1438.57} + - {P: 0.1 atm, A: 1.6e+14, b: -0.845, Ea: 1423.77} + - {P: 1.0 atm, A: 4.05e+18, b: -2.07, Ea: 4971.47} + - {P: 10.0 atm, A: 4.91e+17, b: -1.66, Ea: 6964.04} + - {P: 100.0 atm, A: 9.84e+07, b: 1.34, Ea: 5379.12} + note: Reaction 302 +- equation: NC3H7 + O2 <=> C3H6OOH1-3 # Reaction 303 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.09e+146, b: -45.9, Ea: 3.12822e+04} + - {P: 0.01 atm, A: 6.19e+08, b: 0.878, Ea: 1.11866e+04} + - {P: 0.1 atm, A: 1.26e+47, b: -12.4, Ea: 8203.13} + - {P: 0.1 atm, A: 1.12e+14, b: -0.531, Ea: 1.38975e+04} + - {P: 1.0 atm, A: 1.3e+23, b: -4.03, Ea: 5088.67} + - {P: 1.0 atm, A: 2.07e+14, b: -0.4, Ea: 1.51581e+04} + - {P: 10.0 atm, A: 3.94e-18, b: 8.88, Ea: -6199.7} + - {P: 10.0 atm, A: 1.02e+21, b: -2.26, Ea: 1.8554e+04} + - {P: 100.0 atm, A: 6.58e-15, b: 7.8, Ea: -3431.01} + - {P: 100.0 atm, A: 1.05e+15, b: -0.486, Ea: 1.58767e+04} + note: Reaction 303 +- equation: NC3H7 + O2 <=> NC3H7O2 # Reaction 304 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.2e+08, b: 0.405, Ea: -4398.65} + - {P: 0.1 atm, A: 1.45001e+14, b: -0.984, Ea: -1710.8} + - {P: 1.0 atm, A: 2.09001e+13, b: -0.499, Ea: -938.423} + - {P: 10.0 atm, A: 1.15001e+20, b: -2.42, Ea: 2451.26} + - {P: 100.0 atm, A: 2.07001e+16, b: -1.3, Ea: 803.419} + note: Reaction 304 +- equation: NC3H7O2 <=> C3H6OOH1-3 # Reaction 305 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1500.0, b: 2.32, Ea: 1.98e+04} + - {P: 10.0 atm, A: 1.44e+04, b: 2.06, Ea: 1.97e+04} + - {P: 100.0 atm, A: 7.87, b: 3.12, Ea: 1.93e+04} + note: Reaction 305 +- equation: C3H6OOH1-3 <=> C3H6 + HO2 # Reaction 306 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.55e-90, b: 27.5, Ea: -3.5057e+04} + - {P: 0.1 atm, A: 3.21e+04, b: -0.342, Ea: 4339.23} + - {P: 1.0 atm, A: 1.97e+26, b: -5.97, Ea: 1.87428e+04} + - {P: 10.0 atm, A: 1.6e+10, b: -0.444, Ea: 1.75318e+04} + - {P: 100.0 atm, A: 3.45e+17, b: -2.82, Ea: 2.15791e+04} + note: Reaction 306 +- equation: C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 # Reaction 307 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.95e+42, b: -10.2, Ea: 5862.36} + - {P: 0.1 atm, A: 4.3e+42, b: -9.88, Ea: 7526.86} + - {P: 1.0 atm, A: 7.47e+36, b: -7.85, Ea: 6724.35} + - {P: 10.0 atm, A: 2.18e+27, b: -4.75, Ea: 4026.17} + - {P: 100.0 atm, A: 1.46e+18, b: -1.85, Ea: 1005.84} + note: Reaction 307 +- equation: C3H6OOH1-3 + O2 => OCHCH2CH2O + 2 OH # Reaction 308 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.2e+30, b: -6.23, Ea: 5241.55} + - {P: 0.1 atm, A: 2.42e+32, b: -6.58, Ea: 8144.72} + - {P: 1.0 atm, A: 3.7e+27, b: -5.03, Ea: 8654.43} + - {P: 10.0 atm, A: 3.58e+15, b: -1.36, Ea: 5985.73} + - {P: 100.0 atm, A: 6.32, b: 3.02, Ea: 1625.07} + note: Reaction 308 +- equation: C3H6OOH1-3O2 <=> C3KET13 + OH # Reaction 309 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.5e+19, b: -2.88, Ea: 2.08e+04} + - {P: 10.0 atm, A: 8.03e+11, b: -0.538, Ea: 1.84e+04} + - {P: 100.0 atm, A: 3.01e+05, b: 1.48, Ea: 1.62e+04} + note: Reaction 309 +- equation: NC3H7O2 <=> C3H6 + HO2 # Reaction 310 + rate-constant: {A: 1.872e+08, b: 1.25, Ea: 2.96e+04} + note: Reaction 310 +- equation: C3KET13 <=> OCHCH2CH2O + OH # Reaction 311 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.41e+64, b: -15.9, Ea: 5.70614e+04} + - {P: 0.1 atm, A: 1.97e+61, b: -14.6, Ea: 5.73115e+04} + - {P: 1.0 atm, A: 1.07e+54, b: -12.1, Ea: 5.58628e+04} + - {P: 10.0 atm, A: 5.29e+43, b: -8.74, Ea: 5.28685e+04} + - {P: 100.0 atm, A: 4.06e+33, b: -5.54, Ea: 5.00254e+04} + note: Reaction 311 +- equation: OCHCH2CH2O <=> CH2CHO + CH2O # Reaction 312 + rate-constant: {A: 4.94e+10, b: 0.857, Ea: 5809.2} + note: Reaction 312 +- equation: C3KET13 + OH => CH2CO + CH2O + H2O + OH # Reaction 313 + rate-constant: {A: 6.39e+05, b: 2.0, Ea: -3343.83} + note: Reaction 313 +- equation: C3KET13 + OH => CH3CHO + CO + H2O + OH # Reaction 314 + rate-constant: {A: 1.598e+05, b: 2.0, Ea: -3343.83} + note: Reaction 314 +- equation: H + NC3H7 <=> C3H6 + H2 # Reaction 315 + rate-constant: {A: 1.81e+12, b: 0.0, Ea: 0.0} + note: Reaction 315 +- equation: NC3H7 + OH <=> C3H6 + H2O # Reaction 316 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: Reaction 316 +- equation: CH3 + NC3H7 <=> C3H6 + CH4 # Reaction 317 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: Reaction 317 +- equation: H + IC3H7 <=> C3H6 + H2 # Reaction 318 + rate-constant: {A: 3.61e+12, b: 0.0, Ea: 0.0} + note: Reaction 318 +- equation: C2H4 + IC3H7 <=> C2H5 + C3H6 # Reaction 319 + rate-constant: {A: 2.65e+10, b: 0.0, Ea: 6598.0} + note: Reaction 319 +- equation: CH2CHO + H <=> CH3CHO # Reaction 320 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 320 +- equation: C3H6 <=> C2H3 + CH3 # Reaction 321 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+78, b: -18.7, Ea: 1.3e+05} + - {P: 0.01 atm, A: 1.69e+59, b: -13.6, Ea: 1.1329e+05} + - {P: 0.1 atm, A: 8.73e+76, b: -17.9, Ea: 1.32e+05} + - {P: 0.1 atm, A: 2.0e+60, b: -13.7, Ea: 1.1489e+05} + - {P: 1.0 atm, A: 5.8e+75, b: -17.2, Ea: 1.34e+05} + - {P: 1.0 atm, A: 6.7e+54, b: -11.8, Ea: 1.1384e+05} + - {P: 10.0 atm, A: 8.12e+71, b: -15.8, Ea: 1.36e+05} + - {P: 10.0 atm, A: 1.06e+47, b: -9.27, Ea: 1.1151e+05} + - {P: 100.0 atm, A: 2.15e+64, b: -13.4, Ea: 1.35e+05} + - {P: 100.0 atm, A: 7.29e+38, b: -6.7, Ea: 1.0874e+05} + note: Reaction 321 +- equation: C3H6 + O <=> CH2CHO + CH3 # Reaction 322 + rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} + note: Reaction 322 +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 323 + rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} + note: Reaction 323 +- equation: C3H6 + O <=> C2H4 + CH2O # Reaction 324 + rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} + note: Reaction 324 +- equation: C3H6 + H <=> NC3H7 # Reaction 325 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.63e+38, b: -9.36, Ea: 7964.0} + - {P: 0.1 atm, A: 3.08e+39, b: -9.12, Ea: 9165.0} + - {P: 1.0 atm, A: 1.25e+35, b: -7.36, Ea: 8988.0} + - {P: 10.0 atm, A: 1.38e+27, b: -4.6, Ea: 7441.0} + - {P: 100.0 atm, A: 1.5e+20, b: -2.27, Ea: 5817.0} + - {P: 1000.0 atm, A: 1.53e+15, b: -0.63, Ea: 4527.0} + note: Reaction 325 +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 326 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.54e+09, b: 1.35, Ea: 2542.0} + - {P: 0.0013 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} + - {P: 0.04 atm, A: 7.88e+10, b: 0.87, Ea: 3599.6} + - {P: 0.04 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} + - {P: 1.0 atm, A: 2.67e+12, b: 0.47, Ea: 5431.1} + - {P: 1.0 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} + - {P: 10.0 atm, A: 9.25e+22, b: -2.6, Ea: 1.2898e+04} + - {P: 10.0 atm, A: 1.24e+05, b: 2.52, Ea: 3679.1} + - {P: 100.0 atm, A: 1.32e+23, b: -2.42, Ea: 1.65e+04} + - {P: 100.0 atm, A: 2510.0, b: 2.91, Ea: 3980.9} + note: Reaction 326 +- equation: C3H6 + H <=> IC3H7 # Reaction 327 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.14e+38, b: -8.49, Ea: 8655.0} + - {P: 0.1 atm, A: 1.56e+33, b: -6.46, Ea: 7642.0} + - {P: 1.0 atm, A: 1.34e+28, b: -4.72, Ea: 6634.0} + - {P: 10.0 atm, A: 1.15e+21, b: -2.41, Ea: 4781.0} + - {P: 100.0 atm, A: 1.96e+17, b: -1.17, Ea: 3815.0} + - {P: 1000.0 atm, A: 2.4e+12, b: 0.38, Ea: 2310.0} + note: Reaction 327 +- equation: NC3H7 <=> C2H4 + CH3 # Reaction 328 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.16e+41, b: -9.4, Ea: 3.722e+04} + - {P: 0.1 atm, A: 3.97e+37, b: -8.02, Ea: 3.709e+04} + - {P: 1.0 atm, A: 4.18e+31, b: -5.91, Ea: 3.607e+04} + - {P: 10.0 atm, A: 3.25e+24, b: -3.52, Ea: 3.445e+04} + - {P: 100.0 atm, A: 2.18e+19, b: -1.8, Ea: 3.319e+04} + - {P: 1000.0 atm, A: 7.8e+15, b: -0.67, Ea: 3.229e+04} + note: Reaction 328 +- equation: C2H3 + CH2O <=> C2H4 + HCO # Reaction 329 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.11e+07, b: 1.09, Ea: 1807.2} + - {P: 0.01 atm, A: 2.47e+07, b: 0.993, Ea: 1994.9} + - {P: 0.1 atm, A: 2.47e+08, b: 0.704, Ea: 2596.2} + - {P: 1.0 atm, A: 1.42e+10, b: 0.209, Ea: 3934.2} + - {P: 10.0 atm, A: 3.45e+13, b: -0.726, Ea: 6944.3} + - {P: 100.0 atm, A: 3.31e+14, b: -0.866, Ea: 1.09657e+04} + - {P: 1000.0 atm, A: 16.5, b: 3.17, Ea: 9399.8} + note: Reaction 329 +- equation: C3H6 + OH <=> CH3 + CH3CHO # Reaction 330 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 6.93e+05, b: 1.49, Ea: -536.0} + - {P: 0.01 atm, A: 5940.0, b: 2.01, Ea: -560.0} + - {P: 0.013 atm, A: 1100.0, b: 2.22, Ea: -680.0} + - {P: 0.025 atm, A: 107.0, b: 2.5, Ea: -759.0} + - {P: 0.1 atm, A: 0.783, b: 3.1, Ea: -919.0} + - {P: 0.1315 atm, A: 0.307, b: 3.22, Ea: -946.0} + - {P: 1.0 atm, A: 3.16e-04, b: 4.05, Ea: -1144.0} + - {P: 10.0 atm, A: 7.59e-06, b: 4.49, Ea: -680.0} + - {P: 100.0 atm, A: 5.45e-05, b: 4.22, Ea: 1141.0} + note: Reaction 330 +- equation: C2H2 + HCO <=> C2H3 + CO # Reaction 331 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.03 atm, A: 140.0, b: 2.43, Ea: 1.3788e+04} + - {P: 0.1 atm, A: 9.3e-49, b: 16.21, Ea: -3.0227e+04} + - {P: 1.0 atm, A: 4.01e+61, b: -14.55, Ea: 4.8776e+04} + - {P: 10.0 atm, A: 5.88e-34, b: 12.44, Ea: -9469.0} + note: Reaction 331 +- equation: C2H4 + C2H5 <=> C3H6 + CH3 # Reaction 332 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2720.0, b: 2.47, Ea: 1.406e+04} + - {P: 0.1 atm, A: 5.34e+09, b: 0.7, Ea: 1.845e+04} + - {P: 1.0 atm, A: 2.17e+14, b: -0.54, Ea: 2.303e+04} + - {P: 10.0 atm, A: 1.43e+12, b: 0.25, Ea: 2.558e+04} + - {P: 100.0 atm, A: 0.457, b: 4.07, Ea: 2.427e+04} + - {P: 1000.0 atm, A: 6.33e-21, b: 9.94, Ea: 1.973e+04} + note: Reaction 332 +- equation: C2H3 + C2H4 <=> C2H2 + C2H5 # Reaction 333 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.96e+12, b: -1.1, Ea: 1.66e+04} + - {P: 0.01 atm, A: 4.5e+07, b: 0.85, Ea: 2.01e+04} + - {P: 0.1 atm, A: 1.55e+16, b: -1.8, Ea: 2.089e+04} + - {P: 0.1 atm, A: 5.52e+28, b: -4.75, Ea: 4.54e+04} + - {P: 1.0 atm, A: 1.94e+34, b: -7.03, Ea: 3.313e+04} + - {P: 1.0 atm, A: 1.26e+08, b: 0.78, Ea: 2.182e+04} + - {P: 10.0 atm, A: 9.39e+33, b: -6.52, Ea: 3.981e+04} + - {P: 10.0 atm, A: 18.0, b: 2.8, Ea: 2.316e+04} + - {P: 100.0 atm, A: 7560.0, b: 2.51, Ea: 3.152e+04} + - {P: 100.0 atm, A: 3.38e-03, b: 0.44, Ea: 1.418e+04} + note: Reaction 333 +- equation: C2H4 + NC3H7 <=> C2H5 + C3H6 # Reaction 334 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.88e+27, b: -4.89, Ea: 1.78144e+04} + - {P: 0.1 atm, A: 4.6e+37, b: -7.61, Ea: 2.58226e+04} + - {P: 1.0 atm, A: 3.01e+40, b: -8.18, Ea: 3.23027e+04} + - {P: 10.0 atm, A: 1.29e+26, b: -3.65, Ea: 3.1781e+04} + - {P: 100.0 atm, A: 1340.0, b: 3.21, Ea: 2.6175e+04} + - {P: 1000.0 atm, A: 1.34e-29, b: 12.49, Ea: 1.46728e+04} + note: Reaction 334 +- equation: NH3 + M <=> H + NH2 + M # Reaction 335 + type: three-body + rate-constant: {A: 2.86e+16, b: 0.0, Ea: 9.347e+04} + note: Reaction 335 +- equation: H + NH3 <=> H2 + NH2 # Reaction 336 + rate-constant: {A: 2.89e+06, b: 2.23, Ea: 1.04e+04} + note: Reaction 336 +- equation: NH3 + O <=> NH2 + OH # Reaction 337 + rate-constant: {A: 93.3, b: 3.29, Ea: 3670.0} + note: Reaction 337 +- equation: NH3 + OH <=> H2O + NH2 # Reaction 338 + rate-constant: {A: 1.09e+05, b: 2.37, Ea: -181.0} + note: Reaction 338 +- equation: HO2 + NH3 <=> H2O2 + NH2 # Reaction 339 + rate-constant: {A: 1.173, b: 3.839, Ea: 1.726e+04} + note: Reaction 339 +- equation: NH3 + NO2 <=> HONO + NH2 # Reaction 340 + duplicate: true + rate-constant: {A: 4.23562e-10, b: 6.48, Ea: 2.70076e+04} + note: Reaction 340 +- equation: NH3 + NO2 <=> HONO + NH2 # Reaction 341 + duplicate: true + rate-constant: {A: 0.268376, b: 4.02, Ea: 2.32505e+04} + note: Reaction 341 +- equation: NH2 + M <=> H + NH + M # Reaction 342 + type: three-body + rate-constant: {A: 1.2e+15, b: 0.0, Ea: 7.60028e+04} + note: Reaction 342 +- equation: H + NH2 <=> H2 + NH # Reaction 343 + rate-constant: {A: 1.09e+05, b: 2.59, Ea: 1810.0} + note: Reaction 343 +- equation: NH2 + O <=> NH + OH # Reaction 344 + rate-constant: {A: 3090.0, b: 2.84, Ea: -2780.0} + note: Reaction 344 +- equation: NH2 + OH <=> H2O + NH # Reaction 345 + rate-constant: {A: 3.3e+06, b: 1.949, Ea: -217.0} + note: Reaction 345 +- equation: 2 NH2 <=> NH + NH3 # Reaction 346 + rate-constant: {A: 5.636, b: 3.53, Ea: 552.6} + note: Reaction 346 +- equation: 2 NH <=> N + NH2 # Reaction 347 + rate-constant: {A: 0.566, b: 3.88, Ea: 342.0} + note: Reaction 347 +- equation: NH2 + O <=> H + HNO # Reaction 348 + rate-constant: {A: 2.78e+13, b: -0.065, Ea: -188.0} + note: Reaction 348 +- equation: NH2 + O <=> H2 + NO # Reaction 349 + rate-constant: {A: 2.38e+12, b: 0.112, Ea: -347.0} + note: Reaction 349 +- equation: NH2 + OH <=> H + H2NO # Reaction 350 + rate-constant: {A: 6.3812e+13, b: 0.0, Ea: 1.84273e+04} + note: Reaction 350 +- equation: NH2 + O2 <=> HNO + OH # Reaction 351 + rate-constant: {A: 0.029, b: 3.764, Ea: 1.8185e+04} + note: Reaction 351 +- equation: NH2 + O2 <=> H2NO + O # Reaction 352 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 2.98e+04} + note: Reaction 352 +- equation: HO2 + NH2 <=> NH3 + O2 # Reaction 353 + duplicate: true + rate-constant: {A: 6.04e+18, b: -1.91, Ea: 306.0} + note: Reaction 353 +- equation: HO2 + NH2 <=> NH3 + O2 # Reaction 354 + duplicate: true + rate-constant: {A: 5.91e+07, b: 1.59, Ea: -1373.0} + note: Reaction 354 +- equation: HO2 + NH2 <=> H2NO + OH # Reaction 355 + rate-constant: {A: 2.55e+12, b: 0.166, Ea: -938.0} + note: Reaction 355 +- equation: HO2 + NH2 <=> H2O + HNO # Reaction 356 + rate-constant: {A: 2.19e+09, b: 0.791, Ea: -1428.0} + note: Reaction 356 +- equation: NH2 + NO <=> NNH + OH # Reaction 357 + rate-constant: {A: 4.3e+10, b: 0.294, Ea: -866.0} + note: Reaction 357 +- equation: NH2 + NO <=> H2O + N2 # Reaction 358 + rate-constant: {A: 2.6e+19, b: -2.369, Ea: 870.0} + note: Reaction 358 +- equation: NH2 + NO2 <=> H2NO + NO # Reaction 359 + rate-constant: {A: 8.18e+11, b: 0.032, Ea: -1510.0} + note: Reaction 359 +- equation: NH2 + NO2 <=> H2O + N2O # Reaction 360 + rate-constant: {A: 2.6e+18, b: -2.19, Ea: 455.0} + note: Reaction 360 +- equation: NH + NH2 <=> H + N2H2 # Reaction 361 + rate-constant: {A: 1.5e+15, b: -0.5, Ea: 0.0} + note: Reaction 361 +- equation: N + NH2 => 2 H + N2 # Reaction 362 + rate-constant: {A: 4.55e+13, b: 0.0, Ea: 0.0} + note: Reaction 362 +- equation: N + NH2 <=> H2 + N2 # Reaction 363 + rate-constant: {A: 2.45e+13, b: 0.0, Ea: 0.0} + note: Reaction 363 +- equation: 2 NH2 <=> H2 + N2H2 # Reaction 364 + rate-constant: {A: 1.74e+08, b: 1.02, Ea: 1.1783e+04} + note: Reaction 364 +- equation: NH2 + NH3 <=> H2 + N2H3 # Reaction 365 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5.89e+04} + note: Reaction 365 +- equation: NH + M <=> H + N + M # Reaction 366 + type: three-body + rate-constant: {A: 1.8e+14, b: 0.0, Ea: 7.476e+04} + note: Reaction 366 +- equation: H + NH <=> H2 + N # Reaction 367 + rate-constant: {A: 1.65e+11, b: 0.71, Ea: 931.0} + note: Reaction 367 +- equation: NH + O <=> N + OH # Reaction 368 + rate-constant: {A: 2.07e+10, b: 0.622, Ea: -358.0} + note: Reaction 368 +- equation: NH + OH <=> H2O + N # Reaction 369 + rate-constant: {A: 2.61e+07, b: 1.66, Ea: -945.0} + note: Reaction 369 +- equation: NH + NH2 <=> N + NH3 # Reaction 370 + rate-constant: {A: 9570.0, b: 2.46, Ea: 107.0} + note: Reaction 370 +- equation: NH + O <=> H + NO # Reaction 371 + rate-constant: {A: 1.41e+14, b: -0.216, Ea: 46.3734} + note: Reaction 371 +- equation: NH + OH <=> H + HNO # Reaction 372 + rate-constant: {A: 1.51e+14, b: -0.314, Ea: -308.0} + note: Reaction 372 +- equation: NH + OH <=> H2 + NO # Reaction 373 + rate-constant: {A: 3.43e+13, b: -0.303, Ea: -336.0} + note: Reaction 373 +- equation: NH + O2 <=> HNO + O # Reaction 374 + rate-constant: {A: 3.32e+09, b: 1.034, Ea: 1.142e+04} + note: Reaction 374 +- equation: NH + O2 <=> NO + OH # Reaction 375 + rate-constant: {A: 4.5e+08, b: 0.79, Ea: 1195.0} + note: Reaction 375 +- equation: 2 NH => H2 + N2 # Reaction 376 + rate-constant: {A: 6.26e+12, b: -0.036, Ea: -160.9} + note: Reaction 376 +- equation: 2 NH => 2 H + N2 # Reaction 377 + rate-constant: {A: 5.634e+13, b: -0.036, Ea: -160.9} + note: Reaction 377 +- equation: N + NH <=> H + N2 # Reaction 378 + rate-constant: {A: 6.42e+11, b: 0.51, Ea: 19.1} + note: Reaction 378 +- equation: NH + NO <=> H + N2O # Reaction 379 + rate-constant: {A: 2.25e+15, b: -0.78, Ea: 20.0} + note: Reaction 379 +- equation: NH + NO <=> N2 + OH # Reaction 380 + rate-constant: {A: 6.8e+14, b: -0.78, Ea: 20.0} + note: Reaction 380 +- equation: NH + NO2 <=> HNO + NO # Reaction 381 + rate-constant: {A: 5.7184e+12, b: 0.0, Ea: 0.0} + note: Reaction 381 +- equation: NH + NO2 <=> N2O + OH # Reaction 382 + rate-constant: {A: 3.9738e+12, b: 0.0, Ea: 0.0} + note: Reaction 382 +- equation: N2 + M <=> 2 N + M # Reaction 383 + type: three-body + rate-constant: {A: 1.89e+18, b: -0.85, Ea: 2.2495e+05} + efficiencies: {H2O: 16.25} + note: Reaction 383 +- equation: N + OH <=> H + NO # Reaction 384 + rate-constant: {A: 1.85e+14, b: -0.3094, Ea: 3.98725} + note: Reaction 384 +- equation: N + O2 <=> NO + O # Reaction 385 + rate-constant: {A: 5.84e+09, b: 1.01, Ea: 6200.0} + note: Reaction 385 +- equation: N + NO <=> N2 + O # Reaction 386 + duplicate: true + rate-constant: {A: 7.03e+13, b: -0.0505, Ea: 243.378} + note: Reaction 386 +- equation: N + NO <=> N2 + O # Reaction 387 + duplicate: true + rate-constant: {A: -6.55e+16, b: -1.0436, Ea: 1491.01} + negative-A: true + note: Reaction 387 +- equation: 2 NH2 (+M) <=> N2H4 (+M) # Reaction 388 + type: falloff + low-P-rate-constant: {A: 4.13e+28, b: -3.41, Ea: 0.0} + high-P-rate-constant: {A: 5.62e+14, b: -0.414, Ea: 65.6} + Troe: {A: 0.13, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {AR: 0.59, N2: 1.0, NH3: 4.87, O2: 0.69} + note: Reaction 388 +- equation: H + N2H4 <=> H2 + N2H3 # Reaction 389 + rate-constant: {A: 2.76e+05, b: 2.56, Ea: 1220.0} + note: Reaction 389 +- equation: N2H4 + O <=> N2H3 + OH # Reaction 390 + rate-constant: {A: 4.5e+11, b: 0.0, Ea: -1270.0} + note: Reaction 390 +- equation: N2H4 + OH <=> H2O + N2H3 # Reaction 391 + rate-constant: {A: 1.51e+08, b: 1.6491, Ea: -1503.96} + note: Reaction 391 +- equation: N2H4 + O2 <=> HO2 + N2H3 # Reaction 392 + rate-constant: {A: 5.05e+12, b: 0.0, Ea: 3.21e+04} + note: Reaction 392 +- equation: N2H4 + NH2 <=> N2H3 + NH3 # Reaction 393 + rate-constant: {A: 38.0, b: 3.44, Ea: -574.0} + note: Reaction 393 +- equation: N2H4 + NH <=> N2H3 + NH2 # Reaction 394 + rate-constant: {A: 60.9, b: 3.61, Ea: 5807.84} + note: Reaction 394 +- equation: N + N2H4 <=> N2H3 + NH # Reaction 395 + rate-constant: {A: 1.0e+10, b: 1.0, Ea: 2000.0} + note: Reaction 395 +- equation: N2H4 + NO <=> HNO + N2H3 # Reaction 396 + rate-constant: {A: 60.0, b: 3.16, Ea: 3.0845e+04} + note: Reaction 396 +- equation: N2H4 + NO2 <=> HONO + N2H3 # Reaction 397 + rate-constant: {A: 82.0, b: 3.13, Ea: 8860.0} + note: Reaction 397 +- equation: N2H4 + O <=> H2O + N2H2 # Reaction 398 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: -1270.0} + note: Reaction 398 +- equation: H + N2H4 <=> NH2 + NH3 # Reaction 399 + rate-constant: {A: 2.4e+09, b: 0.0, Ea: 3100.0} + note: Reaction 399 +- equation: N2H3 (+M) <=> NH + NH2 (+M) # Reaction 400 + type: falloff + low-P-rate-constant: {A: 3.344e+42, b: -6.531, Ea: 1.26211e+05} + high-P-rate-constant: {A: 1.479e+13, b: -0.179, Ea: 8.8748e+04} + Troe: {A: 0.606, T3: 1.15583e+05, T1: 9186.0, T2: 9792.2} + efficiencies: {AR: 1.0, H2: 3.0, HE: 1.0, NH3: 3.0} + note: Reaction 400 +- equation: N2H3 + M <=> H + N2H2 + M # Reaction 401 + type: three-body + rate-constant: {A: 3.54e+44, b: -7.9298, Ea: 6.80612e+04} + note: Reaction 401 +- equation: H + N2H3 <=> H2 + N2H2 # Reaction 402 + rate-constant: {A: 7476.0, b: 2.796, Ea: 4680.0} + note: Reaction 402 +- equation: N2H3 + O <=> N2H2 + OH # Reaction 403 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: -646.0} + note: Reaction 403 +- equation: N2H3 + OH <=> H2O + N2H2 # Reaction 404 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1192.0} + note: Reaction 404 +- equation: HO2 + N2H3 <=> H2O2 + N2H2 # Reaction 405 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1600.0} + note: Reaction 405 +- equation: N2H3 + NH <=> N2H2 + NH2 # Reaction 406 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 406 +- equation: N2H3 + NH2 <=> N2H2 + NH3 # Reaction 407 + rate-constant: {A: 0.608, b: 3.574, Ea: 1190.0} + note: Reaction 407 +- equation: H + N2H3 <=> NH + NH3 # Reaction 408 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} + note: Reaction 408 +- equation: N2H3 + O <=> HNO + NH2 # Reaction 409 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 409 +- equation: N2H3 + O => H + NH2 + NO # Reaction 410 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 410 +- equation: N2H3 + OH <=> HNO + NH3 # Reaction 411 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.5e+04} + note: Reaction 411 +- equation: N2H2 + M <=> H + NNH + M # Reaction 412 + type: three-body + rate-constant: {A: 1.41e+43, b: -7.6036, Ea: 7.47655e+04} + efficiencies: {H2O: 7.0} + note: Reaction 412 +- equation: H + N2H2 <=> H2 + NNH # Reaction 413 + rate-constant: {A: 4.34e+08, b: 1.76, Ea: 2740.0} + note: Reaction 413 +- equation: N2H2 + O <=> NNH + OH # Reaction 414 + rate-constant: {A: 1.11e+08, b: 1.62, Ea: 804.816} + note: Reaction 414 +- equation: N2H2 + OH <=> H2O + NNH # Reaction 415 + rate-constant: {A: 6740.0, b: 2.8, Ea: -507.0} + note: Reaction 415 +- equation: N2H2 + NH <=> NH2 + NNH # Reaction 416 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} + note: Reaction 416 +- equation: N2H2 + NH2 <=> NH3 + NNH # Reaction 417 + rate-constant: {A: 2.71e+05, b: 2.226, Ea: -1030.0} + note: Reaction 417 +- equation: N2H2 + NO <=> N2O + NH2 # Reaction 418 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 1.1922e+04} + note: Reaction 418 +- equation: NNH <=> H + N2 # Reaction 419 + rate-constant: {A: 3.0e+08, b: 0.0, Ea: 0.0} + note: Reaction 419 +- equation: NNH + O <=> N2 + OH # Reaction 420 + rate-constant: {A: 1.2e+13, b: 0.145, Ea: -217.0} + note: Reaction 420 +- equation: NNH + O2 <=> HO2 + N2 # Reaction 421 + rate-constant: {A: 5.6e+14, b: -0.385, Ea: -13.0} + note: Reaction 421 +- equation: HO2 + NNH <=> H2O2 + N2 # Reaction 422 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1599.54} + note: Reaction 422 +- equation: NH + NNH <=> N2 + NH2 # Reaction 423 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 423 +- equation: H + NNH <=> H2 + N2 # Reaction 424 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: Reaction 424 +- equation: NNH + OH <=> H2O + N2 # Reaction 425 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 425 +- equation: NNH + NO <=> HNO + N2 # Reaction 426 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 426 +- equation: NH2 + NNH <=> N2 + NH3 # Reaction 427 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 427 +- equation: NNH + O <=> NH + NO # Reaction 428 + rate-constant: {A: 7.8e+11, b: 0.381, Ea: -409.0} + note: Reaction 428 +- equation: NNH + O <=> H + N2O # Reaction 429 + rate-constant: {A: 1.9e+14, b: -0.274, Ea: -22.0} + note: Reaction 429 +- equation: N + O + M <=> NO + M # Reaction 430 + type: three-body + rate-constant: {A: 7.6e+14, b: -0.1, Ea: -1770.0} + efficiencies: {H2O: 16.25} + note: Reaction 430 +- equation: HO2 + NO <=> NO2 + OH # Reaction 431 + rate-constant: {A: 2.1e+12, b: 0.0, Ea: -497.0} + note: Reaction 431 +- equation: NO + O (+M) <=> NO2 (+M) # Reaction 432 + type: falloff + low-P-rate-constant: {A: 9.44e+24, b: -2.87, Ea: 1551.0} + high-P-rate-constant: {A: 1.3e+15, b: -0.75, Ea: 0.0} + Troe: {A: 0.962, T3: 10.0, T1: 7962.0} + efficiencies: {AR: 0.6, CO2: 6.0, H2O: 10.0, N2O: 4.4, NO: 1.8, NO2: 6.2, + O2: 0.8} + note: Reaction 432 +- equation: H + NO2 <=> NO + OH # Reaction 433 + rate-constant: {A: 2.3e+11, b: 0.84, Ea: -1058.0} + note: Reaction 433 +- equation: NO2 + O <=> NO + O2 # Reaction 434 + duplicate: true + rate-constant: {A: 5.18e+15, b: -1.035, Ea: 53.9914} + note: Reaction 434 +- equation: NO2 + O <=> NO + O2 # Reaction 435 + duplicate: true + rate-constant: {A: 8.48e+16, b: -0.861, Ea: 1.21641e+04} + note: Reaction 435 +- equation: 2 NO2 <=> 2 NO + O2 # Reaction 436 + rate-constant: {A: 4.5e+12, b: 0.0, Ea: 2.7599e+04} + note: Reaction 436 +- equation: H2 + NO2 <=> H + HONO # Reaction 437 + rate-constant: {A: 1.155, b: 3.886, Ea: 2.598e+04} + note: Reaction 437 +- equation: HO2 + NO2 <=> HONO + O2 # Reaction 438 + rate-constant: {A: 1.9, b: 3.32, Ea: 3044.0} + note: Reaction 438 +- equation: N2O (+M) <=> N2 + O (+M) # Reaction 439 + type: falloff + low-P-rate-constant: {A: 1.04e+15, b: 0.0, Ea: 5.981e+04} + high-P-rate-constant: {A: 1.69e+11, b: 0.0, Ea: 5.7653e+04} + efficiencies: {H2O: 12.0, N2: 1.7, N2O: 3.5, NO: 3.0, O2: 1.4} + note: Reaction 439 +- equation: H + N2O <=> N2 + OH # Reaction 440 + duplicate: true + rate-constant: {A: 6.7e+10, b: 0.0, Ea: 5390.0} + note: Reaction 440 +- equation: H + N2O <=> N2 + OH # Reaction 441 + duplicate: true + rate-constant: {A: 4.4e+14, b: 0.0, Ea: 1.89e+04} + note: Reaction 441 +- equation: N2O + O <=> 2 NO # Reaction 442 + rate-constant: {A: 1.748e+16, b: -0.557, Ea: 2.805e+04} + note: Reaction 442 +- equation: N2O + O <=> N2 + O2 # Reaction 443 + rate-constant: {A: 3.69e+12, b: 0.0, Ea: 1.5936e+04} + note: Reaction 443 +- equation: N2O + OH <=> HO2 + N2 # Reaction 444 + rate-constant: {A: 0.013, b: 4.72, Ea: 3.656e+04} + note: Reaction 444 +- equation: N2O + OH <=> HNO + NO # Reaction 445 + rate-constant: {A: 1.2e-04, b: 4.33, Ea: 2.508e+04} + note: Reaction 445 +- equation: N2O + NO <=> N2 + NO2 # Reaction 446 + rate-constant: {A: 5.3e+05, b: 2.23, Ea: 4.6281e+04} + note: Reaction 446 +- equation: HNO <=> H + NO # Reaction 447 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 2.0121e+19, b: -3.021, Ea: 4.7792e+04} + - {P: 1.0 atm, A: 1.8259e+20, b: -3.008, Ea: 4.788e+04} + - {P: 10.0 atm, A: 1.2762e+21, b: -2.959, Ea: 4.81e+04} + - {P: 100.0 atm, A: 5.6445e+21, b: -2.855, Ea: 4.8459e+04} + - {P: 1000.0 atm, A: 9.7111e+21, b: -2.642, Ea: 4.894e+04} + note: Reaction 447 +- equation: H + HNO <=> H2 + NO # Reaction 448 + rate-constant: {A: 1.66e+10, b: 1.18, Ea: -446.0} + note: Reaction 448 +- equation: NH3 + NO <=> HNO + NH2 # Reaction 449 + rate-constant: {A: 1458.3, b: 3.12, Ea: 5.44933e+04} + note: Reaction 449 +- equation: HNO + O <=> NO + OH # Reaction 450 + rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} + note: Reaction 450 +- equation: HNO + OH <=> H2O + NO # Reaction 451 + duplicate: true + rate-constant: {A: 1.2e+09, b: 1.189, Ea: 334.0} + note: Reaction 451 +- equation: HNO + OH <=> H2O + NO # Reaction 452 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.82e+10, b: 0.4, Ea: 3762.0} + - {P: 0.1 atm, A: 5.85e+10, b: 0.4, Ea: 3763.0} + - {P: 0.316 atm, A: 5.92e+10, b: 0.4, Ea: 3764.0} + - {P: 1.0 atm, A: 6.3e+10, b: 0.39, Ea: 3782.0} + - {P: 3.16 atm, A: 9.53e+10, b: 0.34, Ea: 3931.0} + - {P: 10.0 atm, A: 2.6e+11, b: 0.23, Ea: 4413.0} + - {P: 31.6 atm, A: 3.83e+11, b: 0.2, Ea: 5099.0} + - {P: 100.0 atm, A: 4.18e+10, b: 0.51, Ea: 5532.0} + note: Reaction 452 +- equation: HNO + O2 <=> HO2 + NO # Reaction 453 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.4e+04} + note: Reaction 453 +- equation: HNO + NO2 <=> HONO + NO # Reaction 454 + rate-constant: {A: 4.4e+04, b: 2.6, Ea: 4040.0} + note: Reaction 454 +- equation: HNO + OH <=> H + HONO # Reaction 455 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1060.0, b: 2.76, Ea: 4439.0} + - {P: 0.1 atm, A: 1090.0, b: 2.75, Ea: 4450.0} + - {P: 0.316 atm, A: 1180.0, b: 2.74, Ea: 4476.0} + - {P: 1.0 atm, A: 1480.0, b: 2.72, Ea: 4554.0} + - {P: 3.16 atm, A: 2710.0, b: 2.64, Ea: 4768.0} + - {P: 10.0 atm, A: 9670.0, b: 2.49, Ea: 5253.0} + - {P: 31.6 atm, A: 5.31e+04, b: 2.29, Ea: 6063.0} + - {P: 100.0 atm, A: 1.03e+05, b: 2.24, Ea: 6951.0} + note: Reaction 455 +- equation: 2 HNO <=> H2O + N2O # Reaction 456 + rate-constant: {A: 9.0e+08, b: 0.0, Ea: 3100.0} + note: Reaction 456 +- equation: H2NO + M <=> H + HNO + M # Reaction 457 + type: three-body + rate-constant: {A: 2.8e+24, b: -2.83, Ea: 6.4915e+04} + efficiencies: {H2O: 10.0} + note: Reaction 457 +- equation: H + H2NO <=> H2 + HNO # Reaction 458 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 1559.8} + note: Reaction 458 +- equation: H2NO + O <=> HNO + OH # Reaction 459 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 486.8} + note: Reaction 459 +- equation: H2NO + OH <=> H2O + HNO # Reaction 460 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 1192.2} + note: Reaction 460 +- equation: H2NO + O2 <=> HNO + HO2 # Reaction 461 + rate-constant: {A: 1.73e+05, b: 2.19, Ea: 1.8e+04} + note: Reaction 461 +- equation: H2NO + HO2 <=> H2O2 + HNO # Reaction 462 + rate-constant: {A: 1.082e+05, b: 2.16, Ea: -3597.0} + note: Reaction 462 +- equation: H2NO + NO2 <=> HNO + HONO # Reaction 463 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 2000.0} + note: Reaction 463 +- equation: H2NO + NH2 <=> HNO + NH3 # Reaction 464 + rate-constant: {A: 9.0e+05, b: 1.94, Ea: -580.0} + note: Reaction 464 +- equation: H2NO + NO <=> 2 HNO # Reaction 465 + rate-constant: {A: 2.0e+04, b: 2.0, Ea: 1.3e+04} + note: Reaction 465 +- equation: NO + OH <=> HONO # Reaction 466 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.02e+21, b: -4.24, Ea: 898.9} + - {P: 0.1 atm, A: 5.31e+22, b: -4.24, Ea: 1184.0} + - {P: 0.316 atm, A: 1.38e+23, b: -4.22, Ea: 1376.0} + - {P: 1.0 atm, A: 3.09e+23, b: -4.17, Ea: 1621.0} + - {P: 3.16 atm, A: 5.45e+23, b: -4.09, Ea: 1911.0} + - {P: 10.0 atm, A: 6.35e+23, b: -3.97, Ea: 2222.0} + - {P: 31.6 atm, A: 3.68e+23, b: -3.75, Ea: 2501.0} + - {P: 100.0 atm, A: 7.29e+22, b: -3.41, Ea: 2660.0} + note: Reaction 466 +- equation: HONO + O <=> NO2 + OH # Reaction 467 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5960.0} + note: Reaction 467 +- equation: HONO + OH <=> H2O + NO2 # Reaction 468 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: -520.0} + note: Reaction 468 +- equation: 2 HONO <=> H2O + NO + NO2 # Reaction 469 + rate-constant: {A: 0.35, b: 3.64, Ea: 1.214e+04} + note: Reaction 469 +- equation: H + HONO <=> H2O + NO # Reaction 470 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.91e+09, b: 0.99, Ea: 4049.0} + - {P: 0.1 atm, A: 3.93e+09, b: 0.99, Ea: 4049.0} + - {P: 0.316 atm, A: 3.97e+09, b: 0.99, Ea: 4051.0} + - {P: 1.0 atm, A: 4.3e+09, b: 0.98, Ea: 4070.0} + - {P: 3.16 atm, A: 7.04e+09, b: 0.92, Ea: 4225.0} + - {P: 10.0 atm, A: 2.6e+10, b: 0.76, Ea: 4736.0} + - {P: 31.6 atm, A: 7.91e+10, b: 0.64, Ea: 5519.0} + - {P: 100.0 atm, A: 2.79e+10, b: 0.8, Ea: 6146.0} + note: Reaction 470 +- equation: CO + NO2 <=> CO2 + NO # Reaction 471 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 3.38e+04} + note: Reaction 471 +- equation: CO + N2O <=> CO2 + N2 # Reaction 472 + rate-constant: {A: 2.7e+11, b: 0.0, Ea: 2.0237e+04} + note: Reaction 472 +- equation: HCO + NO <=> CO + HNO # Reaction 473 + rate-constant: {A: 6.9e+12, b: 0.0, Ea: 0.0} + note: Reaction 473 +- equation: HCO + HNO <=> CH2O + NO # Reaction 474 + rate-constant: {A: 0.58, b: 3.84, Ea: 115.0} + note: Reaction 474 +- equation: HCO + NO2 <=> CO2 + H + NO # Reaction 475 + rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} + note: Reaction 475 +- equation: HCO + NO2 <=> CO + HONO # Reaction 476 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: Reaction 476 +- equation: HCO + NO2 <=> CO + NO + OH # Reaction 477 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: Reaction 477 +- equation: CH4 + NH2 <=> CH3 + NH3 # Reaction 478 + rate-constant: {A: 1500.0, b: 3.01, Ea: 9940.0} + note: Reaction 478 +- equation: CH4 + NO2 <=> CH3 + HONO # Reaction 479 + duplicate: true + rate-constant: {A: 0.11, b: 4.28, Ea: 2.63e+04} + note: Reaction 479 +- equation: CH4 + NO2 <=> CH3 + HONO # Reaction 480 + duplicate: true + rate-constant: {A: 74.0, b: 3.42, Ea: 3.31e+04} + note: Reaction 480 +- equation: CH3 + NH2 <=> CH4 + NH # Reaction 481 + rate-constant: {A: 2.8e+06, b: 1.94, Ea: 9210.0} + note: Reaction 481 +- equation: CH3 + NH2 <=> CH2 + NH3 # Reaction 482 + rate-constant: {A: 1.6e+06, b: 1.87, Ea: 7570.0} + note: Reaction 482 +- equation: CH3 + H2NO <=> CH3O + NH2 # Reaction 483 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Reaction 483 +- equation: CH3 + H2NO <=> CH4 + HNO # Reaction 484 + rate-constant: {A: 1.6e+06, b: 1.87, Ea: 2961.0} + note: Reaction 484 +- equation: CH3 + HNO <=> CH4 + NO # Reaction 485 + rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} + note: Reaction 485 +- equation: CH3 + NO <=> H2CN + OH # Reaction 486 + rate-constant: {A: 0.15, b: 3.52, Ea: 3950.0} + note: Reaction 486 +- equation: CH3 + NO2 <=> CH3O + NO # Reaction 487 + rate-constant: {A: 4.3e+13, b: -0.2, Ea: 0.0} + note: Reaction 487 +- equation: CH2 + NO2 <=> CH2O + NO # Reaction 488 + rate-constant: {A: 5.9e+13, b: 0.0, Ea: 0.0} + note: Reaction 488 +- equation: CH3O + NO <=> CH2O + HNO # Reaction 489 + duplicate: true + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2017.0} + note: Reaction 489 +- equation: CH3O + NO <=> CH2O + HNO # Reaction 490 + duplicate: true + rate-constant: {A: 2.5e+18, b: -2.56, Ea: 0.0} + note: Reaction 490 +- equation: CH3O + NO2 <=> CH2O + HONO # Reaction 491 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 2285.0} + note: Reaction 491 +- equation: CH2OH + NO2 <=> CH2O + HONO # Reaction 492 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: Reaction 492 +- equation: CH3O2 + NO <=> CH3O + NO2 # Reaction 493 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} + note: Reaction 493 +- equation: CH3NO2 (+M) <=> CH3 + NO2 (+M) # Reaction 494 + type: falloff + low-P-rate-constant: {A: 1.992e+61, b: -12.662, Ea: 7.089e+04} + high-P-rate-constant: {A: 2.14e+16, b: 0.0, Ea: 5.95e+04} + Troe: {A: 0.68, T3: 1.0e-06, T1: 1500.0} + efficiencies: {AR: 0.7, CO: 1.75, CO2: 3.6, H2: 2.0, H2O: 12.0, N2: 1.0, + O2: 0.9} + note: Reaction 494 +- equation: CH3NO2 <=> CH3O + NO # Reaction 495 + rate-constant: {A: 1.299e+57, b: -13.41, Ea: 7.356e+04} + note: Reaction 495 +- equation: CH3OH + NH2 <=> CH3O + NH3 # Reaction 496 + rate-constant: {A: 2.4669, b: 3.564, Ea: 4133.55} + note: Reaction 496 +- equation: CH3OH + NH2 <=> CH2OH + NH3 # Reaction 497 + rate-constant: {A: 3.55145, b: 3.7243, Ea: 4006.53} + note: Reaction 497 +- equation: CH2OH + NH2 <=> CH2O + NH3 # Reaction 498 + rate-constant: {A: 1.3e+06, b: 1.94, Ea: 1150.0} + note: Reaction 498 +- equation: CH2OH + NH2 <=> CH3OH + NH # Reaction 499 + rate-constant: {A: 5.6e+06, b: 1.94, Ea: 1.4573e+04} + note: Reaction 499 +- equation: CH3O + NH2 <=> CH2O + NH3 # Reaction 500 + rate-constant: {A: 3.3e+06, b: 1.94, Ea: -1150.0} + note: Reaction 500 +- equation: H2CN + O2 <=> CH2O + NO # Reaction 501 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5961.0} + note: Reaction 501 +- equation: C2H6 + NO2 <=> C2H5 + HONO # Reaction 502 + duplicate: true + rate-constant: {A: 3.3, b: 3.84, Ea: 2.39e+04} + note: Reaction 502 +- equation: C2H6 + NO2 <=> C2H5 + HONO # Reaction 503 + duplicate: true + rate-constant: {A: 85.0, b: 3.45, Ea: 3.2e+04} + note: Reaction 503 +- equation: C2H5 + NO2 <=> C2H5O + NO # Reaction 504 + rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} + note: Reaction 504 +- equation: C2H5O + NO <=> CH3CHO + HNO # Reaction 505 + rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} + note: Reaction 505 +- equation: C2H5O + NO2 <=> CH3CHO + HONO # Reaction 506 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 0.0} + note: Reaction 506 +- equation: CH2CHO + NO2 <=> CH2CO + HONO # Reaction 507 + rate-constant: {A: 2.0e+15, b: -0.68, Ea: 1430.0} + note: Reaction 507 +- equation: C2H5O2 + NO <=> C2H5O + NO2 # Reaction 508 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} + note: Reaction 508 +- equation: C2H4 + NO2 <=> C2H3 + HONO # Reaction 509 + rate-constant: {A: 31.698, b: 3.7653, Ea: 3.18161e+04} + note: Reaction 509 +- equation: CH2CO + NO2 <=> HCCO + HONO # Reaction 510 + rate-constant: {A: 31.698, b: 3.7653, Ea: 3.18161e+04} + note: Reaction 510 +- equation: CH2O + NO2 <=> HCO + HONO # Reaction 511 + rate-constant: {A: 1600.0, b: 2.77, Ea: 1.373e+04} + note: Reaction 511 +- equation: C2H3 + NO2 <=> CH2CHO + NO # Reaction 512 + rate-constant: {A: 1.2e+13, b: -0.2, Ea: 0.0} + note: Reaction 512 +- equation: C3H8 + NO2 <=> HONO + NC3H7 # Reaction 513 + duplicate: true + rate-constant: {A: 6.175, b: 3.83, Ea: 2.41e+04} + note: Reaction 513 +- equation: C3H8 + NO2 <=> HONO + NC3H7 # Reaction 514 + duplicate: true + rate-constant: {A: 122.5, b: 3.5, Ea: 3.26e+04} + note: Reaction 514 +- equation: C3H8 + NO2 <=> HONO + IC3H7 # Reaction 515 + duplicate: true + rate-constant: {A: 4.125, b: 3.69, Ea: 2.11e+04} + note: Reaction 515 +- equation: C3H8 + NO2 <=> HONO + IC3H7 # Reaction 516 + duplicate: true + rate-constant: {A: 45.0, b: 3.38, Ea: 2.98e+04} + note: Reaction 516 +- equation: HNO + NC3H7 <=> C3H8 + NO # Reaction 517 + rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} + note: Reaction 517 +- equation: HNO + IC3H7 <=> C3H8 + NO # Reaction 518 + rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} + note: Reaction 518 diff --git a/Mechanisms/list_mech b/Mechanisms/list_mech index 9dbee49b5..e28cede11 100644 --- a/Mechanisms/list_mech +++ b/Mechanisms/list_mech @@ -38,5 +38,6 @@ sCO2/mechanism.yaml H2-CO-CO2-3spec/mechanism.yaml CO2-H2O-N2-Ar-4spec/mechanism.yaml POLIMI2020/mechanism.yaml --plog=101325.0 +C3MechLite/mechanism.yaml --plog=101325.0 posf10325/mechanism.yaml liquid_fuels_nonreacting/mechanism.yaml diff --git a/Source/Utility/PMF/cantera_pmf_generator.py b/Source/Utility/PMF/cantera_pmf_generator.py index 2677dc5fb..225e296f6 100644 --- a/Source/Utility/PMF/cantera_pmf_generator.py +++ b/Source/Utility/PMF/cantera_pmf_generator.py @@ -10,6 +10,7 @@ import argparse import csv import os +import re import numpy as np import yaml @@ -31,7 +32,7 @@ help="Name of PelePhysics mechanism from Mechanisms", ) parser.add_argument( - "-pp", "--pp_home", default="../../", help="Path to PelePhysics directory" + "-pp", "--pp_home", default="../../../", help="Path to PelePhysics directory" ) parser.add_argument( "-f", "--fuel", default="CH4:1", help="Fuel stream mole-basis Cantera composition" @@ -111,7 +112,7 @@ raise RuntimeError("Invalid path to PelePhysics: " + args.pp_home) mech_paths = [ - name.strip() + re.sub(r'\s--plog=\S+', '', name).strip() for name in open(os.path.join(pp_path, "list_mech")).readlines() if not name.startswith("#") ] diff --git a/Support/ceptr/ceptr/jacobian.py b/Support/ceptr/ceptr/jacobian.py index 8d2c06e35..e6e7dcd0b 100644 --- a/Support/ceptr/ceptr/jacobian.py +++ b/Support/ceptr/ceptr/jacobian.py @@ -562,7 +562,14 @@ def ajac_reaction_d( else: dim = cu.phase_space_units(reaction.reactants) third_body = reaction.third_body is not None - plog = reaction.rate.type == "pressure-dependent-Arrhenius" + if reaction.rate.type == "pressure-dependent-Arrhenius": + plog = True + elif reaction.rate.type == "three-body-pressure-dependent-Arrhenius": + if not third_body: + raise ValueError(f"Inconsistent reaction type in reaction {orig_idx}.") + plog = True + else: + plog = False falloff = reaction.rate.type == "falloff" is_troe = reaction.rate.sub_type == "Troe" is_sri = reaction.rate.sub_type == "Sri" @@ -601,6 +608,15 @@ def ajac_reaction_d( pef = (plog_pef * ctuc).to_base_units() beta = plog_beta ae = (plog_ae * cc.ureg.joule / cc.ureg.kmol).to(aeuc) + elif third_body and not falloff and plog: + # Case 5 third body PLOG + ctuc = cu.prefactor_units(cc.ureg("kmol/m**3"), -dim) + plog_pef, plog_beta, plog_ae = cu.evaluate_plog( + reaction.rate.rates, mechanism.P + ) + pef = (plog_pef * ctuc).to_base_units() + beta = plog_beta + ae = (plog_ae * cc.ureg.joule / cc.ureg.kmol).to(aeuc) else: # Case 1 PD, TB cw.writer( diff --git a/Support/ceptr/ceptr/production.py b/Support/ceptr/ceptr/production.py index 4b25c2e97..4b5763533 100644 --- a/Support/ceptr/ceptr/production.py +++ b/Support/ceptr/ceptr/production.py @@ -188,7 +188,16 @@ def production_rate( else: dim = cu.phase_space_units(reaction.reactants) third_body = reaction.third_body is not None - plog = reaction.rate.type == "pressure-dependent-Arrhenius" + if reaction.rate.type == "pressure-dependent-Arrhenius": + plog = True + elif reaction.rate.type == "three-body-pressure-dependent-Arrhenius": + if not third_body: + raise ValueError( + f"Inconsistent reaction type in reaction {orig_idx}." + ) + plog = True + else: + plog = False falloff = reaction.rate.type == "falloff" is_troe = reaction.rate.sub_type == "Troe" is_sri = reaction.rate.sub_type == "Sri" @@ -210,7 +219,7 @@ def production_rate( ae = ( reaction.rate.activation_energy * cc.ureg.joule / cc.ureg.kmol ).to(aeuc) - elif plog: + elif not third_body and not falloff and plog: # Case 4 PLOG ctuc = cu.prefactor_units(cc.ureg("kmol/m**3"), 1 - dim) plog_pef, plog_beta, plog_ae = cu.evaluate_plog( @@ -219,6 +228,15 @@ def production_rate( pef = (plog_pef * ctuc).to_base_units() beta = plog_beta ae = (plog_ae * cc.ureg.joule / cc.ureg.kmol).to(aeuc) + elif third_body and not falloff and plog: + # Case 5 third body PLOG + ctuc = cu.prefactor_units(cc.ureg("kmol/m**3"), -dim) + plog_pef, plog_beta, plog_ae = cu.evaluate_plog( + reaction.rate.rates, mechanism.P + ) + pef = (plog_pef * ctuc).to_base_units() + beta = plog_beta + ae = (plog_ae * cc.ureg.joule / cc.ureg.kmol).to(aeuc) else: # Case 1 PD, TB ctuc = cu.prefactor_units(cc.ureg("kmol/m**3"), 1 - dim) @@ -563,7 +581,16 @@ def production_rate( dim = cu.phase_space_units(reaction.reactants) third_body = reaction.third_body is not None - plog = reaction.rate.type == "pressure-dependent-Arrhenius" + if reaction.rate.type == "pressure-dependent-Arrhenius": + plog = True + elif reaction.rate.type == "three-body-pressure-dependent-Arrhenius": + if not third_body: + raise ValueError( + f"Inconsistent reaction type in reaction {orig_idx}." + ) + plog = True + else: + plog = False falloff = reaction.rate.type == "falloff" is_troe = reaction.rate.sub_type == "Troe" is_sri = reaction.rate.sub_type == "Sri" @@ -594,6 +621,15 @@ def production_rate( pef = (plog_pef * ctuc).to_base_units() beta = plog_beta ae = (plog_ae * cc.ureg.joule / cc.ureg.kmol).to(aeuc) + elif third_body and not falloff and plog: + # Case 5 third body PLOG + ctuc = cu.prefactor_units(cc.ureg("kmol/m**3"), -dim) + plog_pef, plog_beta, plog_ae = cu.evaluate_plog( + reaction.rate.rates, mechanism.P + ) + pef = (plog_pef * ctuc).to_base_units() + beta = plog_beta + ae = (plog_ae * cc.ureg.joule / cc.ureg.kmol).to(aeuc) else: # Case 1 PD, TB, !PLOG ctuc = cu.prefactor_units(cc.ureg("kmol/m**3"), 1 - dim)