A Numerical Approach to Investigate the Microstructural Influence on the Design of Polymer-Based Battery Electrodes
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The performance of polymer-based batteries are closely related to the complex three-dimensional microstructure of their electrodes. In this talk, we address modeling and simulation efforts aimed at understanding and optimizing these relationships, focusing on PTMA-based electrodes consisting of PTMA as the active material, SuperP - a conductive carbon black to enhance electronic conductivity - and a liquid electrolyte. We first present a dual-ion battery model based on the classical single-particle model with electrolyte and tailored to account for the properties of polymer electrodes. This model captures the key electrochemical and transport processes and emphasizes the role of microstructure in ion and electron transport. Building on this, we show how the microstructural properties affect battery performance, emphasizing the crucial role of hierarchical, well-percolated structures for balanced ionic and electronic conductivity. Finally, we address the computational challenges associated with multiscale simulations based on measured tomographic data. These include the representation of complex electrode geometries, their stochastic variability, and the computational cost of resolving fine-scale transport phenomena. This talk presents a framework for using multiscale models and tomographic data to enable the design of next-generation energy storage devices with improved performance.