Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field

被引：182

作者：

Wu, XP ^{[1
]}

Liu, ZP ^{[1
]}

Huang, SP ^{[1
]}

Wang, WC ^{[1
]}

机构：

[1] Beijing Inst Chem Technol, Key Lab Nanomat, Minist Educ, Div Mol & Mat Simulat, Beijing 100029, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2005年 / 7卷 / 14期

关键词：

D O I：

10.1039/b504681p

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：

1- Butyl- 3- methylimidazolium tetrafluoroborate ([ bmim][ BF4]) is one of the promising room- temperature ionic liquids. To test the refined force. field for [ bmim][ BF4] proposed in our previously work ( J. Phys. Chem. B, 2004, 108, 12978 - 12989), thermodynamic properties of mixtures of [ bmim][ BF4] ( 1) + acetonitrile ( 2) are presented by using molecular dynamics over the whole concentration range. The calculated densities are in good agreement with the experimental data with deviations less than 2%, indicating the force. field is applicable to the mixtures. In addition, the diffusion constants, viscosities, heats of vaporization, cohesive energy densities and excess properties of the mixtures are reported. The microscopic structures are discussed in detail, corresponding to the thermodynamic properties.

引用

页码：2771 / 2779

页数：9

共 43 条

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