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

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.