Dynamic exfoliation of graphene in various solvents: All-atom molecular simulations

SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, CHEMICAL PHYSICS LETTERS, 804, 139900 (2022).

DOI: 10.1016/j.cplett.2022.139900

Dynamic exfoliation processes of two graphene sheets in ten solvents are investigated by applying external force using molecular dynamics simulations. The behavior of graphene, the interaction energy of system and the mobility of solvent molecules are analyzed to study the graphene parallel exfoliation process and the effects of the solvents on it. Solvent molecules affect the "starting force" under which the graphene sheets start to exfoliate. After the graphene starts to separate, the mobility of solvent molecules also has great effects on the graphene exfoliation. The "starting force" of perpendicular exfoliation is larger than that of the parallel exfoliation.

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