title: Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations.
abstract: 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.
authors.affiliation: Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University , 52062 Aachen, Germany.
authors.forename: Malte
authors.initials: M
authors.lastname: Döntgen
authors.affiliation: Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University , 52062 Aachen, Germany.
authors.forename: Marie-Dominique
authors.initials: MD
authors.lastname: Przybylski-Freund
authors.affiliation: Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University , 52062 Aachen, Germany.
authors.forename: Leif C
authors.initials: LC
authors.lastname: Kröger
authors.affiliation: Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University , 52062 Aachen, Germany.
authors.forename: Wassja A
authors.initials: WA
authors.lastname: Kopp
authors.affiliation: Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University , 52062 Aachen, Germany.
authors.forename: Ahmed E
authors.initials: AE
authors.lastname: Ismail
authors.affiliation: Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University , 52062 Aachen, Germany.
authors.forename: Kai
authors.initials: K
authors.lastname: Leonhard