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Citation: WU Xiao-ping, LIU Zhi-ping. Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF₄] and Water[J]. Acta Physico-Chimica Sinica, ;2005, 21(09): 1036-1041. doi: 10.3866/PKU.WHXB20050918 shu

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

1.
Division of Molecular and Materials Simulation, Key Laboratory of Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029

Received Date: 4 January 2005
Available Online: 15 September 2005

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.
- Ionic liquids;Molecular dynamics simulation;Radial distribution function;Local composition;Kirkwood-Buff theory
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Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF4] and Water

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通讯作者: 陈斌, bchen63@163.com

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