Direct Numerical Simulation Modeling of Multidisciplinary Transport during Li-Ion Battery Charge/Discharge Processes

Abstract

We develop a direct numerical simulation (DNS) model of multidisciplinary transport coupled with electrochemical reactions during Li-ion battery charge/discharge processes based on the finite volume (FV) numerical technique. Different from macroscopic models, the DNS model is based on microstructure of composite electrodes and solves component-wise transport equations. During DNS, the input physical properties are intrinsic material properties, not effective physical properties for macroscopic models. Since the interface of solid and electrolyte phase is evidently differentiated in DNS, the occurrence of electrochemical reactions is prescribed exactly on the interface of solid and electrolyte phase. Therefore, the DNS model has the potential to unravel the underlying mesoscopic pore-scale mechanisms of multi-disciplinary transport coupled with electrochemical reactions and thus can provide insightful information of the involved processes, as well as enables the design and optimization of electrodes, including microstructures inside electrodes. One test case, in which the electrode microstructure is reconstructed with a purely random reconstruction method, is considered. Simulation results corroborate the validity of the DNS model.