Molecular dynamics simulation of acyclic guanidinium-based ionic liquids

被引：18
|
作者：
Liu, Xiaomin [1 ,2 ]
Zhou, Guohui [1 ,2 ]
Zhang, Suojiang [1 ]
机构：
[1] Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100080, Peoples R China
[2] Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
来源：
FLUID PHASE EQUILIBRIA | 2008年 / 272卷 / 1-2期
基金：
中国国家自然科学基金;
关键词：
Molecular dynamics simulations; Guanidinium-based ionic liquids; Force field;
D O I：
10.1016/j.fluid.2008.07.014
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Molecular dynamics simulations were performed based on the all-atom (AA) force fields for three kinds of acyclic guanidinium-based ionic liquids (ILs), which composed by dimethyldihexylguanidinium cation and three different types of anions. The force field parameters were developed based on our previous work for guanidinium-based ILs [X. Liu, S. Zhang, G. Zhou, G. Wu, X. Yuan, X Yao, J. Phys. Chem. B 110 (2006) 12062-12071; X. Liu, G. Zhou, S. Zhang, G. Wu, G. Yu, J. Phys. Chem. B 111 (2007) 5658-5668]. Validation was carried out by comparing simulation densities with experimental data, and they are in good agreement. Dynamics properties including the coefficient of self-diffusions, viscosities and molar conductivities for these lLs were predicted. To depict the microscopic structures of the ILs, both spatial distribution functions and radial distribution functions were investigated. (c) 2008 Elsevier B.V. All rights reserved.
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页码：1 / 7
页数：7
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