Development of Reactive Molecular Dynamics (RMD) Simulation Software

Phase I investigation will result in accurate parameterization of reactive molecular dynamics (MD) force fields for application to model hydrocarbon and catalyst systems with small amounts of promoters under high pressure. The Nextgen/Texas A&M team will obtain parameters using approaches developed in Prof. Cagin’s laboratory for test system generation, high fidelity quantum chemistry modeling of test systems, and optimization of appropriate reactive MD potential parameters for these systems using high dimensionality optimization techniques such as simulated annealing and genetic algorithms. Later phases may address automation of parameter optimization procedures and broader applicability. Commercialization strategies will focus on distribution and support of automated tools for parameter development. Optimized potential parameters for reactive molecular dynamics simulations will be made available to the Air Force for further research and evaluation. BENEFIT: Our approach includes the following benefits: (1) predictive capability with desired accuracy for e.g. heat of formation and barrier height for transition states as a function of hydrocarbon structure and composition and catalyst; (2) generality to a broad range of hydrocarbon and catalyst formulations including novel catalytic materials; (3) straightforward implementation and testing of reactive molecular dynamics force field parameters using current codes with reactive potentials. Our solution will provide the ability to evaluate novel catalyst systems including those containing alkali and transition metals. Also, computational exploration of fuel/catalyst system performance is intrinsically safer and less expensive compared to experiments.