Locality and Fluctuations: Trends in lmidazolium-Based Ionic Liquids and Beyond

被引：92

作者：

Wendler, Katharina ^{[1
]}

Zahn, Stefan ^{[2
]}

Dommert, Florian ^{[3
]}

Berger, Robert ^{[4
]}

Holm, Christian ^{[3
]}

Kirchner, Barbara ^{[2
]}

Delle Site, Luigi ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Univ Leipzig, D-04103 Leipzig, Germany

[3] Univ Stuttgart, Inst Comp Phys, D-70569 Stuttgart, Germany

[4] Tech Univ Darmstadt, Clemens Schopf Inst, D-64287 Darmstadt, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 10期

关键词：

MOLECULAR-DYNAMICS; ELECTRONIC-STRUCTURE; DENSITY; TEMPERATURE; WATER;

D O I：

10.1021/ct200375v

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：

Three different imidazolitun-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, and 1-ethyl-3-methylimidazolium dicyanamide, are investigated by Car-Parinello simulations. A common behavior, such as a broad electric dipole moment distribution of the ions and a related high degree of locality, is found to characterize all these systems. Going beyond imidazolium-based systems, we found that even for the protic ionic liquid monomethyl ammonium nitrate, the same features hold. These results represent a strong support to the hypothesis of rattling ions in long-living ion cages proposed in the last years.

引用

页码：3040 / 3044

页数：5

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