(750b) Rational Development of Reactive Force Fields

We are presenting a novel workflow to optimize a reactive force-field based on existing quantum or thermodynamic data. This workflow bases on minimizing an error function against existing experimental or theoretical data in a parallel fashion using a greedy algorithm. Several implementations of reactive force-fields (REBO, ReaxFF) are discussed. We show the versatility on a variety of systems including silica gelation, carbon capture using pyrovates, and polymerizations for additive manufacturing. In all cases the system is validated against existing data.