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.
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)
