Enhanced Ion Solvation and Conductivity in Lithium-Ion Electrolytes via Tailored EMC-TMS Solvent Mixtures: A Molecular Dynamics Study.

ABSTRACT: The development of stable, high-performance electrolytes is essential to addressing the safety concerns and limited lifespan caused by the thermal and chemical instability of traditional organic carbonate-based electrolytes in lithium-ion batteries (LIBs). This study examined the potential of mixed solvent systems, specifically ethyl methyl carbonate (EMC) and tetramethylene sulfone (TMS), to modify ion solvation and improve ionic conductivity in LIB electrolytes. Through molecular dynamics simulations, we investigated the solvation structure and transport properties of lithium ions (Li⁺) in these solvent environments. The inclusion of TMS altered the solvation structure, with TMS molecules preferentially coordinating with Li⁺ ions, displacing PF₆ ^-

SUBMITTER: Kasemchainan J 

PROVIDER: S-EPMC11755145 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature