Abstract
Molecular dynamics simulations have been performed on oligo(ethylene oxide)s of various molecular weights doped with the lithium bis(trifluoromethanesulfonyl)imide salt (LiTFSI) in order to explore the mechanism of Li+ transport in materials covering the range from liquid electrolytes to prototypes for high molecular weight poly(ethylene oxide)-based polymer electrolytes. Good agreement between MD simulations and experiments is observed for the conductivity of electrolytes as a function of molecular weight. Unlike Li+ transport in liquid ethylene carbonate (EC) that comes from approximately equal contributions of vehicular Li+ motion (motion together with solvent) and Li+ diffusion by solvent exchange, Li+ transport in oligoethers was found to occur predominantly by vehicular motion. The slow solvent exchange of Li+ in oligo(ethylene oxide)s highlights why high molecular weight amorphous polymer electrolytes with oligo(ethylene oxide)s solvating groups suffer from poor Li+ transport. Ion complexation and correlation of cation and anion motion is examined for oligoethers and compared with that in EC.
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