(Invited) Advances in Modeling Ion Transport in Micropores and Charging Behavior of Porous Electrodes: Merging Molecular Insights with Machine Learning for Energy Storage

Electric double layer (EDL) charging is a complex process coupling electro-osmotic flow, surface reactions, and ion concentration gradients. The charging dynamics depends on the properties of electrolyte and electrode structure, as well as initial and boundary conditions. While molecular dynamics (MD) simulations and first-principles calculations can encompass all factors, their computational demands are substantial even for simple electrochemical systems such as electrolytes near a planar surface. This presentation explores recent advancements in modeling ion transport in micropores and the charging behavior of porous electrodes with different theoretical and simulation methods. Illustrative examples will be discussed on the integration of molecular modeling and machine-learning techniques to enhance our understanding of complex electrochemical processes and improve the design of energy storage devices.