Structure and transport phenomena of non-aqueous electrolyte in Al ion batteries -Study by molecular dynamics-

Molecular dynamics (MD) simulation of Al ions was performed as a model of Al ion battery using 1-Ethyl-3-methylimidazolium chloride ([EMIm]Cl) as an electrolyte. It is one of the safe secondary battery candidates that can replace Li-ion battery. The structure and charge of the EMIm ions used in the MD simulation were calculated in advance by Gaussian09 based on the density functional theory (DFT). The pair distribution function, the mean square displacement, and frequency dependent diffusion coefficient are obtained to examine structure, diffusion coefficient, and vibrational spectra. The significant large vibrational peak of Al has been obtained, which may be attributed to the cage effect of Al ion in the [EMIm]Cl electrolyte.