(553c) Lithium Transport in Binary and Single Ion Conductor Liquid, Gel and Polymer Electrolytes

Results of molecular dynamics simulations of a number of binary and single ion conductor electrolytes will be presented. Electrolytes were either doped with the LiTFSI salt or had TFSI-anion attached to a polymer or oligomer. Mechanisms of ion transport in carbonate-based and oligoether-based liquid electrolytes will be compared with those in polyether-based linear and comb-branched binary polymer electrolytes and ionic liquids. Interestingly, we found that exchange of solvent molecules in the carbonate-based liquid electrolytes and pyrrolidinium-based ionic liquids significantly contributes to lithium transport, while in oligoethers lithium moves primarily by vehicular motion with its first coordination shell. Interfacial behavior of liquid and polymeric electrolytes next to bare graphite surface and SEI layer will also be discussed.