Scalable models of ion transport for electrolyte materials discovery

Abstract

Solid polymeric electrolytes have the potential to greatly improve battery efficiency and stability, but ions like Li simply diffuse too slowly in current materials for them to be viable. The challenge for computationally designing new polymers lies in accurately modeling both the long- timescale of ion transport and the chem. specific ion- polymer couplings that govern ion motion. In this talk, I will show how short atomistic simulations can be combined with a generalizable mesoscopic ion transport model to reliably predict ion diffusivity across many chem. classes of polymers. This model has now been used to characterize several hundred new materials and the talk will cover results for several new classes of polymer electrolytes exhibiting high Li diffusivity and interesting new mechanistic ion transport features.