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

QY Zhang and P Xie and X Wang and XW Yu and ZQ Shi and SH Zhao, CHINESE PHYSICS B, 25, 066102 (2016).

DOI: 10.1088/1674-1056/25/6/066102

Organic salts such as spiro-(1,1')-bipyrrolidinium tetrafluoroborate (SBPBF4) 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 SBPBF4 electrolyte at room temperature. The computed thermodynamic and transport properties match the available experimental results very well. The microscopic structures of SBPBF4 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.

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