In recent years, advances in the imaging and computational representation of lithium-ion battery electrodes have made it possible to perform electrochemical and mechanical simulations on reconstructed electrode microstructures.  These simulation capabilities hold great potential for informing electrode design and manufacturing processes by providing insight into the effects of material choices and manufacturing conditions on the microstructure.  Mesoscale simulations are also used to investigate the performance of the battery, including the elucidation of capacity fade mechanisms.

Realistic mesoscale simulations, however, are not without their challenges.  Significant domain sizes containing a large number of active particles are necessary to obtain a representative volume, and significant mesh resolution must be used to capture the details of the complex particle shapes.  Additionally, the complex particle shapes can lead to poorly formed mesh elements leading to difficult numerical solutions.  In this talk we address how these issues affect the ability to robustly perform simulations.

Many electrode images are also unable to resolve the polymeric binder.  The location and properties of this binder are suspected to have a strong effect on battery performance.  Coupled electrochemical-mechanical simulations are performed with both approximate and reconstructed binder representations.  We use these simulations to elucidate the effect of binder location on electrode performance.

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.