Bridging the gap between atomistic phenomena and continuum behavior in electrochemical energy storage processes.

Abstract

One of the most significant impediments to advances in electrochemical energy storage lies in the gap between fundamental understanding of atomistic phenomena and our understanding of the impact of these phenomena on system performance at device scales. Atomistic models (DFT, MD, MC) provide insight into such phenomena along with a means of quantification, but such models are too computationally intensive to address device-scale behavior. Similarly, device-scale insight for design and optimization can be obtained through continuum models that are sufficiently fast, but these models account for only the simplest atomistic phenomena. There is thus a large gap between our ability to develop fundamental understanding and our ability to use this understanding to make rapid advances in energy storage technologies. The goal of this work is to help bridge this gap through an innovative synthesis of atomistic and continuum approaches in which atomistic phenomena are captured through fast reduced-order integral methods that can be imbedded into continuum-like models describing device-scale behavior.3 Acknowledgment