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

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 computational studies have reported, further exploration is needed to understand properties of IL systems, their microscopic structures dynamics, behavior Li ions in ILs. We report here results molecular dynamics simulations as a function electric field diffusion two [EMIM][TFSI] [BMIM][TFSI] doped with various concentrations LiTFSI. find that migration each individual ion depends largely on its micro-environment, leading differences by factors up 100 diffusivity. The structural dynamical indicate affected coordination interaction oxygen species TFSI anions. Moreover, cations also contribute mechanism attenuating Li–TFSI interaction.