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

作　　者：张庆印 谢鹏 王欣 于学文 时志强 赵世怀 

机构地区：[1]The State Key Laboratory of Separation Membranes and Membrane Processes,Department of Chemical Engineering,Tianjin Polytechnic University [2]Laboratory of Chemical Engineering Thermodynamics,Department of Chemical Engineering,Tsinghua University [3]Laboratory of Fiber Modification and Functional Fiber,College of Materials Science and Engineering,Tianjin Polytechnic University

出　　处：《Chinese Physics B》2016年第6期317-324,共8页中国物理B（英文版）

基　　金：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);the Natural Science Foundation of Tianjin,China(Grant Nos.12JCZDJC28400,14RCHZGX00859,14JCTPJC00484,and 14JCQNJC07200)

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.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 

分 类 号：O646[理学—物理化学] TM53[理学—化学]