Thermochemistry & kinetics · 2023

Systematically derived thermodynamic properties for alkane oxidation

Sarah N. Elliott, Kevin B. Moore III, Andreas V. Copan, Yuri Georgievskii, Murat Keçeli, Kieran P. Somers, Manik K. Ghosh, Henry J. Curran, Stephen J. Klippenstein

Combustion and Flame 257, 112487 (2023)

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Summary

Uses the AutoMech automated theoretical-kinetics suite to systematically derive thermodynamic properties (enthalpies, entropies, heat capacities) for the species in alkane-oxidation combustion mechanisms.

Keywords

thermochemistrycombustion mechanismsalkane oxidationAutoMechautomated quantum chemistrythermodynamic properties

Cite

@article{2023_elliott_alkane_oxidation_thermodynamics,
  title = {Systematically derived thermodynamic properties for alkane oxidation},
  author = {Sarah N. Elliott and Kevin B. Moore III and Andreas V. Copan and Yuri Georgievskii and Murat Keçeli and Kieran P. Somers and Manik K. Ghosh and Henry J. Curran and Stephen J. Klippenstein},
  journal = {Combustion and Flame 257, 112487 (2023)},
  year = {2023}
}