Abstract
The interaction of 1-ethyl-3-methylimidazolium dicyanamide ionic liquid with graphene was studied using computational chemistry methods with quantum chemistry and classical dynamics approaches. The adsorption of this ionic liquid at the graphene surface, the structure at the interfaces, and layering were analyzed. The arrangement of ions and composition at adsorbed layers was determined together with the strength of ion–graphene interactions. Likewise, the disrupting effect of graphene on ionic liquid structure and interionic interactions was considered. The effect of ionic liquid on graphene–graphene interactions was studied and potential of mean force calculated to infer the possible screening effect of this ionic liquid and its relationship with its graphene exfoliation ability.
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