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 

作者机构：The State Key Laboratory of Separation Membranes and Membrane ProcessesDepartment of Chemical EngineeringTianjin Polytechnic University Laboratory of Chemical Engineering ThermodynamicsDepartment of Chemical EngineeringTsinghua University Laboratory of Fiber Modification and Functional FiberCollege of Materials Science and EngineeringTianjin Polytechnic University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第6期

页      面：317-324页

核心收录：

学科分类：080801[工学-电机与电器] 081704[工学-应用化学] 0808[工学-电气工程] 08[工学] 0817[工学-化学工程与技术] 

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) 

主　　题：electrolyte self-diffusion viscosity molecular dynamics 

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 *** dynamics（MD） simulations are carried out to explore the liquid structure and physicochemical properties of [SBP][BF4] electrolyte at room *** computed thermodynamic and transport properties match the available experimental results very *** microscopic structures of [SBP][BF4] salt solution are also discussed in *** method used in this work provides an efficient way of predicting the properties of organic salt solvent as an electrolyte in EDLCs.