The effect of the force field, atomic charges of sulfolane and perchlorate anion, and scale of ionic charges on the results of molecular dynamics (MD) simulation of the physicochemical properties of a 1 M LiClO 4 solution in sulfolane was evaluated. The simulation was performed using the OPLS-AA, Amber (GAFF), Charmm, and Gromos force fields. The best correlation between the calculated and experimental physicochemical properties of the solution was obtained using the OPLS-AA force field, the atomic charges calculated by the B3LYP/aug-cc-pVTZ method, and with ionic charges scaled by 80% as default charges (±1.0). The coordination number of the lithium cation with respect to sulfolane was calculated: 5.3 with ionic charges scaled by 100% and 4.7 for 80%. It was shown that sulfolane is coordinated to the lithium cation by one oxygen atom of the sulfone group.