Ab initio molecular dynamics simulations of a binary system of ionic liquids

被引：67

作者：

Bruessel, Marc ^{[1
]}

Brehm, Martin ^{[1
]}

Voigt, Thomas ^{[1
]}

Kirchner, Barbara ^{[1
]}

机构：

[1] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 30期

关键词：

1,3-DIMETHYLIMIDAZOLIUM CHLORIDE;

D O I：

10.1039/c1cp21550g

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：

This work presents first insights into the structural properties of a binary mixture of ionic liquids from the perspective of ab initio molecular dynamics simulations. Simulations were carried out for a one-to-one mixture of 1-ethyl-3-methyl-imidazolium thiocyanate and 1-ethyl-3-methyl-imidazolium chloride and compared to pure 1-ethyl-3-methyl-imidazolium thiocyanate.

引用

页码：13617 / 13620

页数：4

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