In Silico Paradigm for Predicting Green Battery Material Phenomena

Predictive mathematical and simulation tools currently used for battery modeling (e.g., Butler-Volmer equation, Newman’s model, Batteries module in COMSOL Multiphysics, ANSYS Fluent, etc.) are oversimplified, often misguiding experiments and implemented designs and resulting in malfunction due to mechanical, thermal, or electrochemical failure. The emphasis of the current study is on developing tools to accurately describe non-equilibrium disorder-order phase transition during battery (dis)charging, output voltage and current density from electrochemical reactions, and estimate battery overall performance. Green energy materials for electrodes, electrolytes, interfaces/interphases, and separators are studied at all scales: continuum level electrochemical transport and kinetics, multiphase systems via phase-field modeling, and molecular dynamics simulations. Electrochemical reaction mechanisms manifesting broadly in batteries, including Li-ion, beyond Li-ion (e.g., Na-ion, K-ion, all-solid-state, and multivalent), redox-flow, and metal-air batteries, etc. are investigated via multiphysics theories and simulations to understand thermal-mechano-electrochemical interplay for various energy storage applications, such as electric vehicles, grid storages, printable electronics, and portable power tools.