A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Abstract

The expansion of the second-generation reactive empirical bond order (REBO) potential forhydrocarbons, as parametrized by Brenner and co-workers, to include oxygen ispresented. This involves the explicit inclusion of C–O, H–O, and O–O interactionsto the existing C–C, C–H, and H–H interactions in the REBO potential. Thedetails of the expansion, including all parameters, are given. The new, expandedpotential is then applied to the study of the structure and chemical stabilityof several molecules and polymer chains, and to modelling chemical reactionsamong a series of molecules, within classical molecular dynamics simulations.