Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems.

Abstract

Molecular dynamics (MD) simulations continue to make important contributions to understanding chemical and physical processes. Concomitant with the growth of MD simulations is the need to have interaction potentials that both represent the chemistry of the system and are computationally efficient. We propose a modification to the ReaxFF potential for carbon… (More)
DOI: 10.1021/acs.jpclett.7b03155

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