Molecular simulations of electrolyte structure and dynamics in lithium-sulfur battery solvents

摘要: The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights rational guidance experimental developments, efficient sufficiently accurate simulations are thus in urgent need. Here, we construct a dynamics (MD) computer simulation model representative state-of-the art electrolyte-solvent for Li/S batteries constituted by lithium-bis(trifluoromethane)sulfonimide (LiTFSI) LiNO3 electrolytes mixtures organic solvents 1,2-dimethoxyethane (DME) 1,3-dioxolane (DOL). We benchmark verify our comparing structural dynamic features with various available reference demonstrate their applicability wide range state-of-the-art solvent, finally calculate discuss detailed composition first lithium solvation shell, temperature dependence diffusion, as well conductivities transference numbers. Our will serve basis future predictions structure transport complex electrode confinements optimization (and related devices).