Extracting Reaction Kinetics for Complex Reaction Systems

Abstract

A valuable aspect of reactive MD is to provide rate constants of complex reactions. We give some examples for cases of detonation and pyrolysis. For the general case we need a good machine learning model to collect together the reactions at any one temperature so that we can extract rate constants. Since a reactive force field such as ReaxFF, describes all possible reactions of a system, it could be the basis for general approaches to extract the fundamental kinetic parameters to describe combustion (say of diesel full, gasoline, or JP-10 Hydrocarbon Jet Fuel) or shock-induced decompositions. Although great progress has been achieved in first principles modeling of low-pressure gas-phase reactions, it has been difficult to provide first principles predictions of Combustion and Shock processes for condensed phases. We will discuss several activities we have been pursuing to accomplish this.