Thermochemistry & kinetics · 2021

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Sarah N. Elliott, Kevin B. Moore III, Andreas V. Copan, Murat Keçeli, Carlo Cavallotti, Yuri Georgievskii, Henry F. Schaefer III, Stephen J. Klippenstein

Proceedings of the Combustion Institute 38, 375–384 (2021)

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Summary

Presents AutoMech, a code suite that automatically predicts rate constants for large reaction sets via ab initio transition-state-theory master-equation calculations, demonstrated on the initial stages of hydrocarbon pyrolysis.

Keywords

AutoMechautomated kineticstransition state theorymaster equationpyrolysiscombustion chemistry

Cite

@article{2021_elliott_automech_pyrolysis_kinetics,
  title = {Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis},
  author = {Sarah N. Elliott and Kevin B. Moore III and Andreas V. Copan and Murat Keçeli and Carlo Cavallotti and Yuri Georgievskii and Henry F. Schaefer III and Stephen J. Klippenstein},
  journal = {Proceedings of the Combustion Institute 38, 375–384 (2021)},
  year = {2021}
}