Theoretical Study of Low Viscous Ionic Liquids at the Graphene Interface

被引：16

作者：

Atilhan, Mert ^{[1
,2
]}

Aparicio, Santiago ^{[3
]}

机构：

[1] Texas A&M Univ Qatar, Dept Chem Engn, Doha, Qatar

[2] Texas A&M Univ, Gas & Fuels Res Ctr, College Stn, TX 77843 USA

[3] Univ Burgos, Dept Chem, Burgos 09001, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2018年 / 122卷 / 03期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; DENSITY-FUNCTIONAL THEORY; DIFFERENTIAL CAPACITANCE; TRANSPORT-PROPERTIES; IMIDAZOLIUM; MIXTURES; DICYANAMIDE; VISCOSITY; EXFOLIATION; SOLVENTS;

D O I：

10.1021/acs.jpcc.7b10434

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1645 / 1656

页数：12

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