Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures:A molecular dynamics study |
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| Institution: | 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 |
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| 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. |
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| Keywords: | electrolyte self-diffusion viscosity molecular dynamics |
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