(196i) Dynamic and Structural Properties of Ionic Liquid Electrolytes

Lithium-ion batteries are currently the most popular and widely used energy storage devices. They are almost omnipresent in modern society in portable devices, electrical vehicles, and energy storage stations. There has been a growing demand to improve the battery efficiency, durability, and sustainability. Ionic liquid electrolytes (ILE), which uses ionic liquids as the solvent, is a promising candidate for improving the safety and the cycling performance of the lithium-ion batteries.^[1],[2] However, the optimal ILE composition and the charge-transfer mechanism in ILE have not been elucidated, hindering the wide adoption of ILEs in industries. In this work, using molecular dynamics simulations, we aim to present a systematic study on ILE performances, search the optimal ILE composition, and clarify the transfer mechanism of lithium ion in the ILE. We reveal that ILE has higher conductivity than conventional organic electrolytes at high lithium-salt concentrations. Furthermore, we discover that the lithium ions are transferred in the form of lithium-anion clusters in the ILE.