Molecular dynamics simulation of Li(super +)BF(sub 4)(super -) in ethylene carbonate, propylene carbonate, and dimethyl carbonate solvents

The molecular dynamics of Li(super +)BF(sub 4)(super -) in ethylene carbonate, propylene carbonate and dimethyl carbonate solvents at low concentration were investigated. Structural, dynamical and thermodynamical properties were determined at 323 and 348 K in ethylene carbonate, 298 and 323 K in propylene carbonate and 298 K in dimethyl carbonate. The diffusion coefficient of the lithium cation in the three solvents was found to be the same, which can be attributed to the structure of the first solvation shell.