期刊
MOLECULAR SIMULATION
卷 33, 期 4-5, 页码 361-368出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020601156392
关键词
molecular dynamics; forcefields; reactive forcefield; finetics; homolysis
RMDff is a new forcefield that smoothly couples the reactive intersections of potential energy surfaces to model chemical reactions. The method uses switching functions to accomplish a smooth transition from reactant to product atom types. This paper demonstrates and tests RMDff for homolytic scissions. The reaction networks are described by localized events involving only a few atoms, so that the complex mechanisms employed in conventional kinetics modeling are not needed. Unlike quantum chemical calculations, which are feasible only for small molecules, this new valence-bond forcefield can be coupled with Reactive Molecular Dynamics to describe chemical reactions in large domains.
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