Computer simulation study of the mixtures of room temperature ionic liquid [bmim][BF4] and water

被引：16

作者：

Wu, XP ^{[1
]}

Liu, ZP ^{[1
]}

机构：

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

来源：

ACTA PHYSICO-CHIMICA SINICA | 2005年 / 21卷 / 09期

关键词：

ionic liquids; molecular dynamics simulation; radial distribution function; local composition; Kirkwood-Buff theory;

D O I：

10.3866/PKU.WHXB20050918

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：

The mixtures of [bmim] [BF4]+water are studied by molecular dynamics simulation. The radial distribution function (RDF), local composition, as well as Kirkwood-Buff integration between different components are obtained. The simulation results show that the RDFs change regularly with the concentrations. The interaction manner between the different components can be understood more clearly through the association factor. In addition, the partial molar properties and the derivatives of activity coefficients were estimated by Kirkwood-Buff theory, which can provide valuable information of the mixture.

引用

页码：1036 / 1041

页数：6

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