中国物理B ›› 2016, Vol. 25 ›› Issue (6): 66102-066102.doi: 10.1088/1674-1056/25/6/066102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study

Qing-Yin Zhang(张庆印), Peng Xie(谢鹏), Xin Wang(王欣), Xue-Wen Yu(于学文), Zhi-Qiang Shi(时志强), Shi-Huai Zhao(赵世怀)   

  1. 1 The State Key Laboratory of Separation Membranes and Membrane Processes, Department of Chemical Engineering, Tianjin Polytechnic University, Tianjin 300387, China;
    2 Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
    3 Laboratory of Fiber Modification and Functional Fiber, College of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387, China
  • 收稿日期:2015-10-19 修回日期:2016-01-26 出版日期:2016-06-05 发布日期:2016-06-05
  • 通讯作者: Qing-Yin Zhang, Zhi-Qiang Shi E-mail:zhangqingyin@tjpu.edu.cn;shizhiqiang@tjpu.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 21476172 and 51172160), the National High Technology Research and Development Program of China (Grant No. 2013AA050905), and the Natural Science Foundation of Tianjin, China (Grant Nos. 12JCZDJC28400, 14RCHZGX00859, 14JCTPJC00484, and 14JCQNJC07200).

Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study

Qing-Yin Zhang(张庆印)1,2,3, Peng Xie(谢鹏)1, Xin Wang(王欣)2, Xue-Wen Yu(于学文)3, Zhi-Qiang Shi(时志强)3, Shi-Huai Zhao(赵世怀)1   

  1. 1 The State Key Laboratory of Separation Membranes and Membrane Processes, Department of Chemical Engineering, Tianjin Polytechnic University, Tianjin 300387, China;
    2 Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
    3 Laboratory of Fiber Modification and Functional Fiber, College of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387, China
  • Received:2015-10-19 Revised:2016-01-26 Online:2016-06-05 Published:2016-06-05
  • Contact: Qing-Yin Zhang, Zhi-Qiang Shi E-mail:zhangqingyin@tjpu.edu.cn;shizhiqiang@tjpu.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 21476172 and 51172160), the National High Technology Research and Development Program of China (Grant No. 2013AA050905), and the Natural Science Foundation of Tianjin, China (Grant Nos. 12JCZDJC28400, 14RCHZGX00859, 14JCTPJC00484, and 14JCQNJC07200).

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摘要：

Organic salts such as spiro-(1,1')-bipyrrolidinium tetrafluoroborate ([SBP][BF4]) dissolved in liquid acetonitrile (ACN) are a new kind of organic salt solution, which is expected to be used as an electrolyte in electrical double layer capacitors (EDLCs). To explore the physicochemical properties of the solution, an all-atom force field is established on the basis of AMBER parameter values and quantum mechanical calculations. Molecular dynamics (MD) simulations are carried out to explore the liquid structure and physicochemical properties of [SBP][BF4] electrolyte at room temperature. The computed thermodynamic and transport properties match the available experimental results very well. The microscopic structures of [SBP][BF4] salt solution are also discussed in detail. The method used in this work provides an efficient way of predicting the properties of organic salt solvent as an electrolyte in EDLCs.

关键词: electrolyte, self-diffusion, viscosity, molecular dynamics

Abstract:

Organic salts such as spiro-(1,1')-bipyrrolidinium tetrafluoroborate ([SBP][BF4]) dissolved in liquid acetonitrile (ACN) are a new kind of organic salt solution, which is expected to be used as an electrolyte in electrical double layer capacitors (EDLCs). To explore the physicochemical properties of the solution, an all-atom force field is established on the basis of AMBER parameter values and quantum mechanical calculations. Molecular dynamics (MD) simulations are carried out to explore the liquid structure and physicochemical properties of [SBP][BF4] electrolyte at room temperature. The computed thermodynamic and transport properties match the available experimental results very well. The microscopic structures of [SBP][BF4] salt solution are also discussed in detail. The method used in this work provides an efficient way of predicting the properties of organic salt solvent as an electrolyte in EDLCs.

Key words: electrolyte, self-diffusion, viscosity, molecular dynamics

中图分类号:  (Structure of associated liquids: electrolytes, molten salts, etc.)

  • 61.20.Qg
61.20.Ja (Computer simulation of liquid structure) 66.20.-d (Viscosity of liquids; diffusive momentum transport) 31.15.ap (Polarizabilities and other atomic and molecular properties)