Theoretical insights into the dissolution of LiFSI in weakly and strongly solvating solvents.

ABSTRACT: Cyclopentyl methyl ether, CPME, a weakly solvating solvent for lithium bis(fluorosulfonyl)imide (LiFSI) electrolyte used in Li ion batteries, has been found experimentally to lead to the formation of a more stable solid electrolyte interface (SEI) compared to 1,2-dimethoxyethane (DME). In this study, force field based molecular dynamics simulations and density functional theory based ab initio calculations were used to study the interaction and clustering behaviour in CPME and DME based electrolytes at different concentrations. Treatment of the solvent polarization in force fields via the electronic continuum model reproduces results that largely agree with experimental data. Investigations of the solvent clustering around Li⁺ and the strength of the interaction be

SUBMITTER: Nyepetsi M 

PROVIDER: S-EPMC12679561 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature