Abstract
Lithium-ion batteries are highly complex electrochemical systems whose performance and safety are governed by coupled nonlinear electrochemical-electrical-thermal-mechanical processes over a range of spatiotemporal scales. Gaining an understanding of the role of these processes as well as development of predictive capabilities for design of better performing batteries requires synergy between theory, modeling and simulation, and fundamental experimental work to support the models. This manuscript presents the overview of the work performed by the authors aligned with both experimental and computational efforts. In this paper we describe a new, open source computational environment for battery simulations with initial focus on Lithium-ion systems but designed to support a variety of model types and formulations. This system has been used to create three-dimensional cell and battery pack models that explicitly simulate all the battery components (current collectors, electrodes, and separator). The models are used to predict battery performance under normal operations and to study thermal and mechanical safety aspects under adverse conditions. This paper also provides an overview of the experimental techniques to obtain crucial validation data to benchmark the simulations at various scales for performance as well as abuse. We detail some initial validation using characterization experiments such as IR and neutron imaging and micro-Raman mapping. In addition, we identify opportunities for future integration of theory, modeling, and experiments.
