Automated Discovery of Chemical Mechanisms using Reactive Molecular Dynamics

Reactive molecular dynamics simulations allow for changes in chemical computation through the dynamic calculation of bond orders between atoms. This can allow for the determination of large-scale reaction mechanisms if sufficiently large numbers of reaction events can be captured. Determination of "critical pathways" and elimination of closed "unstable loops" that return to the original reactants therefore requires the study of large systems of potentially tens of thousands of atoms for tens of nanoseconds—creating a large "data science" problem analyzing gigabytes or even terabytes of data. We demonstrate a recently developed algorithm that can construct such reaction mechanisms and pathways as well as provide inputs for quantum mechanical calculations to determine reaction rates. As examples, we apply this approach to the combustion mechanism of non-petroleum-based alternative fuel candidates.