Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

M Dontgen and MD Przybylski-Freund and LC Kroger and WA Kopp and AE Ismail and K Leonhard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2517-2524 (2015).

DOI: 10.1021/acs.jctc.5b00201

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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