▎ 摘　　要

Liquid-phase exfoliation methods are considered more effective for producing large volumes of graphene. At present, different solvent media, including organic solvents and aqueous surfactant solutions have been applied. However, underlying mechanisms for exfoliation and stabilization processes still remain ambiguous. Molecular simulations can offer comprehensive microscopic insight into processing mechanisms by providing statistically sound views of interfacial structure and interaction potentials between graphene surfaces and the solvent environment. These studies can be used to facilitate the design of solvent and surfactant to more easily and effectively induce graphene exfoliation and dispersion. Herein, we summarize recent progress on molecular simulations in liquid-phase exfoliation, dispersion, and stabilization for nanoscale graphene. This review is organized in three sections; (i) pure solvent dispersion of graphene; (ii) surfactant-based exfoliation and dispersion of graphene; and (iii) self-assembly of surfactants on graphene nanostructures. A molecular perspective is developed for the interfacial properties, which are critical factors in determining the processes of exfoliation and dispersion of graphenein solvent media. (C) 2015 Elsevier Ltd. All rights reserved.