Thermochemistry & kinetics · 2019

Automated Computational Thermochemistry for Butane Oxidation: A Prelude to Predictive Automated Combustion Kinetics

Murat Keçeli, Sarah N. Elliott, Yi-Pei Li, Matthew S. Johnson, Carlo Cavallotti, Yuri Georgievskii, William H. Green, Matteo Pelucchi, Justin M. Wozniak, Ahren W. Jasper, Stephen J. Klippenstein

Proceedings of the Combustion Institute 37 (2019)

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Summary

Develops an automated, HPC-scale procedure that generates species lists, optimal torsional conformers, anharmonic rovibrational properties, and high-level thermochemistry for an arbitrary fuel, demonstrated on butane oxidation.

Keywords

automated thermochemistrycombustionbutane oxidationconformer samplinganharmonic correctionshigh-performance computingworkflow automation

Cite

@article{2019_keceli_butane_thermochemistry,
  title = {Automated Computational Thermochemistry for Butane Oxidation: A Prelude to Predictive Automated Combustion Kinetics},
  author = {Murat Keçeli and Sarah N. Elliott and Yi-Pei Li and Matthew S. Johnson and Carlo Cavallotti and Yuri Georgievskii and William H. Green and Matteo Pelucchi and Justin M. Wozniak and Ahren W. Jasper and Stephen J. Klippenstein},
  journal = {Proceedings of the Combustion Institute 37 (2019)},
  year = {2019}
}