LMRRfactory 1.0.31

Auto-generate LMR-R reactions and mechanisms

Installation

pip install LMRRfactory

How to Use

import LMRRfactory

To apply LMR-R to all eligible pressure-dependent reactions in your input mech for which ab initio, reaction-specific, temperature-dependent third-body efficiencies are available in the LMRRfactory internal database:

LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored")

To apply ab initio LMR-R as described above AND apply "generic", temperature-independent third-body efficiencies to the remaining pressure-dependent reactions which lack an ab initio set in the database:

LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored", allPdep=True)

To apply LMR-R only to a single reaction (e.g. H + OH (+M) <=> H2O (+M)) and leave the rest of the input mechanism unchanged:

LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored", reaction=' H + OH (+M) <=> H2O (+M)')

To apply LMR-R only to a single reaction AND only provide that reaction with a single third-body efficiency of your choice, e.g. HE:

LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored", reaction=' H + OH (+M) <=> H2O (+M)', collider='HE')

Citation

If you use this tool, please cite:

@misc{LMRRfactory,
  author = {Singal, Patrick J. and Burke, Michael P.},
  title = {LMRRfactory: A Software Toolkit and Database for Implementing Mixture Rules at Scale},
  year = {2025},
  howpublished = {https://github.com/TheBurkeLab/LMRRfactory},
  doi = {10.5281/zenodo.14649195}
}

Acknowledgement

The authors gratefully acknowledge support from the Department of Energy Gas Phase Chemical Physics program (DE-SC0019487).