Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 6, Pages 2517-2524Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00201
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Funding
- Excellence Initiative by the German federal government [EXC 236]
- Excellence Initiative by the German state government [EXC 236]
- Deutsche Forschungsgemeinschaft (German Research Association) [GSC 111]
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We provide a methodology for deducing quantitative reaction models from reactive molecular dynamics simulations by identifying, quantifying, and evaluating elementary reactions of classical trajectories. Simulations of the inception stage of methane oxidation are used to demonstrate our methodology. The agreement of pathways and rates with available literature data reveals the potential of reactive molecular dynamics studies for developing quantitative reaction models.
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