Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase.

ABSTRACT: Li⁺ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations have identified dilithium ethylene dicarbonate (Li₂EDC) as the dominant component of SEI layers. Here, we adopt a parameterized, non-polarizable MD force field for Li₂EDC to study transport characteristics of Li⁺ in this model SEI layer at moderate temperatures over long times. The observed correlations are consistent with recent MD results using a polarizable force field, suggesting that this non-polarizable model is effective for our purposes of investigating Li⁺ dynamics. Mean-squared displacements d

SUBMITTER: Muralidharan A 

PROVIDER: S-EPMC6048109 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature