Development of non-bonded interaction parameters between graphene and water using particle swarm optimization

Abstract

New Lennard-Jones parameters have been developed to describe the interactions between atomistic model of graphene, represented by REBO potential, and five commonly used all-atom water models, namely SPC, SPC/E, SPC/Fw, SPC/Fd, and TIP3P/Fs by employing particle swarm optimization (PSO) method. These new parameters were optimized to reproduce the macroscopic… (More)
DOI: 10.1002/jcc.25141

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