RMD2Kin: an automated, self-consistent, first-principles based approach to extract kinetic data from reactive molecular dynamics simulations

Capturing intricate details of the chemistry of important technological processes such as combustion and chemical vapor deposition is a challenge in large-scale simulations. Conventionally, necessary kinetic data are obtained either empirically or from experiments in dilute conditions, and these data may not fully describe interactions that occur in realistic systems. We present here an automated, self-consistent, first-principles based approach to extract kinetic data and reaction mechanisms from reactive molecular dynamics simulations. This approach provides a detailed analytic description of the evolution of a complex chemical system from reactants through various intermediates to products, which can then be used to incorporate the correct reaction chemistry into computational fluid dynamics and/or continuum chemical dynamics simulations. This approach is self-consistent and does not require previous knowledge of the specific chemistry of the system. We refer to this approach as RMD2Kin.