Molecular dynamics study of the ionic conductivity of 1-n-butyl-3-methylimidazolium salts as ionic liquids

被引：85

作者：

Lee, SU ^{[1
]}

Jung, J ^{[1
]}

Han, YK ^{[1
]}

机构：

[1] LG Chem Ltd, Corp R&D, Computat Chem Lab, Taejon 305380, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 406卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.02.109

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：

We have performed a molecular dynamics simulation to investigate the ionic conductivities of the 1-n-butyl-3-methylimidazolium salts [BMIM](+)[Anion](-) as ionic liquids, where the anions are PF6- and the fluorinated organic anions CF3COO-, C3F7COO-, CF3SO3-, and C4F9SO3-. We developed bonded force field parameters for the anions and applied them to the molecular dynamics simulations. The calculated ionic conductivities are qualitatively in good agreement with the experimental values, demonstrating that the volume and self-diffusion coefficient of ionic liquids are important factors in determining the ionic conductivity of ionic liquids. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：332 / 340

页数：9

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