Reactive force fields, or potentials, are used in atomic-scale simulations to predict interatomic forces and energies. The next generation of these potentials allow for the prediction of sophisticated chemical reactions at scales larger than can be achieved with first-principles quantum-based methods. Several examples of the application of charge optimized many-body (COMB) potentials to model surface and heterogeneous interfacial chemistry will be presented. In particular, the potentials are used within molecular dynamics and adaptive kinetic Monte Carlo simulations to model the metallization of polymer surfaces, metal atom and cluster mobility on oxide surfaces, and graphene-metal or oxide interactions.

Applications of charge-optimized many-body (COMB) potentials to problems in surface chemistry

246th National Meeting (2013)

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