物理化学学报 >> 2005, Vol. 21 >> Issue (09): 1036-1041.doi: 10.3866/PKU.WHXB20050918

研究论文 上一篇    下一篇

室温离子液体[bmim][BF4]和水混合物的计算机模拟研究

吴晓萍; 刘志平   

  1. 北京化工大学, 教育部纳米材料重点实验室, 分子与材料模拟研究室, 北京 100029
  • 收稿日期:2005-01-04 修回日期:2005-04-15 发布日期:2005-09-15
  • 通讯作者: 刘志平 E-mail:liuzhp@buct.edu.cn

Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF4] and Water

WU Xiao-ping; LIU Zhi-ping   

  1. Division of Molecular and Materials Simulation, Key Laboratory of Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029
  • Received:2005-01-04 Revised:2005-04-15 Published:2005-09-15
  • Contact: LIU Zhi-ping E-mail:liuzhp@buct.edu.cn

摘要: 针对室温离子液体[bmim][BF4]和水的混合物, 用分子动力学模拟研究了溶液的微观组成与浓度的关系. 模拟结果表明:该混合物中各组分间的径向分布函数随[bmim][BF4]摩尔分数的增加呈有规律的变化;在此基础上计算了溶液的局部组成以及组分间的缔合因子, 进一步考察了各组分间的相互作用情况;另外基于Kirkwood-Buff理论估算了混合物的偏摩尔体积、等温压缩因子以及活度系数对浓度的偏导数, 对于理解离子液体与水之间的交互作用具有一定的参考意义.

关键词: 离子液体, 分子动力学模拟, 径向分布函数, 局部组成, Kirkwood-Buff理论

Abstract: 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.

Key words: Ionic liquids, Molecular dynamics simulation, Radial distribution function, Local composition, Kirkwood-Buff theory