Force Fields for Reactive Dynamics (ReaxFF, RexPoN)

Abstract

A major breakthrough for multiscale reactive simulations is the ReaxFF reactive force field [#471] developed by van Duin and me in 2001. ReaxFF has enabled the simulations of wide-ranging reactive systems, including shock impact on an energetic materials polymer composites (model for a plastic bonded explosive, PBX) with 3.7 million atoms for 60 ns (see [#951]), the simulation of the effect of hydration on the strength of concrete [#978], elucidation of the mechanism of complex ammoxidation catalysts [#934], and the product distributions from hypervelocity impact with molecular clusters [1004]. Recently, we have developed a new generation, RexPoN that may provide even higher accuracy.

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