Thermodynamic and transport properties of Spiro-(1,1'')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures:
作者：Qingyin Zhang, Peng Xie, Xin Wang, Xuewen Yu, Zhiqiang Shi, Shihuai Zhao.
關鍵字：electrolyte， self-diffusion， viscosity，molecular dynamics
論文來源：期刊
具體來源：Chinese Physics B
發表時間：2016年
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.