Hema Teherpuria, Prabhat Jaiswal, Santosh Mogurampelly
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引用次数: 0
Abstract
We investigate the structural and dynamic properties of concentrated ethylene carbonate (EC)-LiTFSI (lithium bis(trifluoromethanesulfonyl)imide) electrolytes using molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing ion aggregation and transport. Increasing salt concentration induces a transition in the local solvation environment, marked by reduced radial distribution functions for ion-ion and ion-solvent interactions. This shift reflects the formation of ion pairs and larger ionic clusters, altering electrostatic interactions and weakening Li⁺-EC solvation. Ion cation, peaks at= 0 for dilute salt concentrations,
期刊介绍:
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