465
Transport Mechanisms of Li+ in Electrolytes and Solid Electrolyte Interphases

Thursday, 4 October 2018: 15:20
Galactic 4 (Sunrise Center)
D. Bedrov (The University of Utah), D. Dong, M. Ebrahiminia (Materials Science and Engineering, Univeristy of Utah), and J. B. Hooper (The University of Utah)
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.).