Systematic computational and experimental investigation of lithium-ion transport mechanisms in polymer electrolytes

Abstract

Solid polymer electrolytes have been the subject of considerable fundamental and applied chem. research due to their potential application in battery technologies. Although polymer electrolytes based on poly(ethylene oxide) have been extensively characterized both exptl. and theor., little is known about ion transport in other polymer classes. In this talk, we will describe an interdisciplinary collaboration that combines chem. synthesis, electrochem. characterization, and mol. dynamics and coarse- grained simulation to systematically investigate lithium- ion transport in a range of new polymer electrolytes. The resulting anal. reveals a no. of surprising and transferable chem. insights, including that the obsd. lithium- ion diffusion mechanisms are governed principally by the connectivity of solvation sites rather than by polymer segmental mobility. The mechanistic insights obtained in this effort have significance for the screening, synthesis, and characterization of nextgeneration polymer electrolytes.