Complex Electrode Microstructure Simulations using a Smoothed Boundary Method with Adaptive Mesh Refinement

Abstract

Lithium-ion batteries have gained significant attention in the research community due to their increasing utilization in various applications for energy storage. However, the dependence of macroscopic battery performance on microscopic electrode structures is not fully understood, thus hindering a systematic, comprehensive manner of optimizing electrode performance via the microstructures. Computer simulation can serve as a powerful tool to close the knowledge gaps in our understanding of microstructure phenomena. In this work, we present a smoothed boundary method (SBM) electrochemical simulation framework with adaptive mesh refinement (AMR). This method allows the use of mesh non-conforming to the domain of interest when solving the governing equations. Therefore, the arduous tasks of generating meshes conforming to the highly complex electrode microstructures required in the conventional sharp-interface methods can be circumvented. The accuracy of the SBM approach can be significantly enhanced with AMR. The material properties of Li x Ni1/3Mn1/3Co1/3O2 from literature data are parameterized to be the input of the simulations. One-dimensional and three-dimensional simulations are utilized to study the error behavior and demonstrate this framework’s capabilities. This simulation framework can be easily adapted and extended to study a wide variety of electrode microstructure phenomena in other electrochemical systems.