Theoretical Study of Low Viscous Ionic Liquids at the Graphene Interface,The Journal of Physical Chemistry C

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Theoretical Study of Low Viscous Ionic Liquids at the Graphene Interface
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-01-17 00:00:00 , DOI: 10.1021/acs.jpcc.7b10434
Mert Atilhan _{1,

2} , Santiago Aparicio ₃

Affiliation

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.

中文翻译：

石墨烯界面低粘度离子液体的理论研究

利用计算化学方法，量子化学方法和经典动力学方法研究了1-乙基-3-甲基咪唑鎓二氰胺离子液体与石墨烯的相互作用。分析了该离子液体在石墨烯表面的吸附，界面处的结构和分层。确定了离子在吸附层的排列和组成以及离子-石墨烯相互作用的强度。同样，考虑了石墨烯对离子液体结构和离子间相互作用的破坏作用。研究了离子液体对石墨烯-石墨烯相互作用的影响，并计算了平均力的潜力，以推断该离子液体可能的屏蔽作用及其与石墨烯剥离能力的关系。

更新日期：2018-01-17

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