On the Possibility of Estimating the Dissociation Constant of Lithium Salts in Sulfolane by Molecular Dynamics

Abstract

The ionic conductivity of lithium salts (LiClO₄, LiCF₃SO₃, LiBF₄) in sulfolane solutions was studied using conductometry and molecular dynamics. The dissociation constants of lithium salts in sulfolane solutions, the limiting molar conductivities, and the transport numbers of the lithium cation were calculated based on the obtained data. The values of dissociation constants and limiting molar conductivities estimated from the calculated and experimental data are in good agreement. Thus, the molecular dynamics method can be used to evaluate the physicochemical properties of electrolyte systems.