Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations

Abstract

Ionic liquids (ILs) are promising electrolytes for high‐performance Li‐ion batteries (LIBs), which can significantly improve the safety and energy storage capacity. Although extensive experimental and computational studies have reported, further exploration is needed to understand the properties of IL systems, their microscopic structures and dynamics, and the behavior of Li ions in ILs. We report here results of molecular dynamics simulations as a function of electric field for Li diffusion in two IL systems, [EMIM][TFSI] and [BMIM][TFSI] doped with various concentrations of LiTFSI. We find that the migration of each individual Li ion depends largely on its micro‐environment, leading to differences by factors of up to 100 in the diffusivity. The structural and dynamical properties indicate that Li diffusion is affected significantly by the coordination and interaction with the oxygen species in the TFSI anions. Moreover, the IL cations also contribute to the Li diffusion mechanism by attenuating the Li–TFSI interaction.

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