Thursday, 4 October 2018: 15:20
Galactic 4 (Sunrise Center)
We employ atomistic molecular dynamics simulations utilizing polarizable force fields to study ion correlated motion and transport mechanisms of Li+ in several electrolytes and solid electrolyte interphases (SEIs). Specifically, we investigate ion-ion correlated motion and the influence of these correlations on the overall conductivity as well as Li+ transport and transference numbers. We demonstrate that depending on interaction with surrounding matrix, the Li+/anion correlated motion can provide either positive or negative contribution to the overall ionic conductivity and substantially influence the transference number. We will compare Li+ transport in conventional carbonate-based electrolytes (EC/LiPF6, DMC/LiPF6, and EC:DMC/LiPF6), tetraglyme/LiTFSI, and bulk solid electrolyte interphases comprised of alkyl carbonate oligomers (Li2EDC, Li2BDC, Li2PDC, Li2CO3, etc.).