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Add a big nonreacting mechanism for POSF fuels (#626)
* Add fuellib_posf_nonreacting mechanism * Delete Mechanisms/fuellib_posf_nonreacting/~$ref-compounds.xlsx * add sprayProps files * update README * Update README and comment in mechanism files * Clean up odds-n-ends
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# Given Epsilon in J/mol, calculate the Lennard-Jones well depth in Kelvin.
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# Epsilon in J/mol
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epsilon = 4954.04
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def epsilon_to_lj_welldepth(epsilon_j_per_mol):
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"""Convert Lennard-Jones epsilon from J/mol to K."""
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kb = 1.380649e-23 # Boltzmann constant in J/K
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Na = 6.02214076e23 # Avogadro's number in 1/mol
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epsilon_per_molecule = epsilon_j_per_mol / Na
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lj_welldepth = epsilon_per_molecule / kb
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print(f"Lennard-Jones well depth: {lj_welldepth:.3f} K")
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epsilon_to_lj_welldepth(epsilon)
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CEXE_headers+=mechanism.H
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CEXE_sources+=mechanism.cpp
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# FuelLib POSF Non-Reacting Mechanism
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This 93 species mechanism is designed to be used with the POSF fuels available in [FuelLib](https://github.com/nrel/fuellib). It provides thermo and transport data for the specific reference compounds (see ref-compounds.csv) selected for each GCxGC bin.
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The files included in `spray_input_files` are are generated using FuelLib's `Export4Pele.py` script:
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~~~
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cd $FUELLIB_DIR/source
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python Export4Pele.py --fuel_name posf10264
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python Export4Pele.py --fuel_name posf10264 --liq_prop_model mp
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~~~
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More information about generating these input files can be found in [FuelLib's documentation](https://nrel.github.io/FuelLib/tutorials-export4pele.html). Note that the units in these files are in MKS as is required for PeleLMeX. Similar files can be created for PeleC using the option `--units cgs` in the `Export4Pele.py` script. As of 10/2025, PeleC only supports the MP liquid property model. Below is an example of how to generate the required input file for use with PeleC:
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~~~
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cd $FUELLIB_DIR/source
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python Export4Pele.py --fuel_name posf10264 --units cgs --liq_prop_model mp
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~~~
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#!/usr/bin/env bash
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MECH_HOME="$(pwd)"
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MECH_FILE="${MECH_HOME}/mechanism.yaml"
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bash ../converter.sh -f "${MECH_FILE}"

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