Automated Computational Thermochemistry and Kinetics for Combustion

Sarah Elliott, University of Georgia

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Recent progress in theoretical methodologies and computational capabilities makes highly predictive thermochemical kinetics computations possible. The foundation for these calculations is reliable fundamental properties for the reactants, products, and intermediates in a system, obtained with quantum chemistry methods. This talk describes Autochem, a large-scale, automated, combustion chemistry modeling software package that we have been developing over the last three years. The code accurately predicts the thermochemical properties and temperature and pressure dependence of the thousands of gas-phase reactions in a combustion mechanism by providing a unified interface for electronic structure and transition state theories, mechanism generation, classical trajectory simulations, the master equation, and uncertainty quantification methods. With Autochem, we are building a large database of thermochemical parameters for core combustion species to be used in combustion simulations. We also utilize the Autochem code to assess common approaches to obtaining these properties for larger fuel systems. This work will provide a robust and accessible platform for the development of highly accurate atmospheric and combustion models.

Abstract Author(s): Sarah N. Elliott, Kevin B. Moore, Andreas V. Copan, Henry F. Schaefer III, Stephen J. Klippenstein