A Mesoscale Smoothed Particle Hydrodynamics Model for Lithium-Ion Batteries

We develop a model for the multi-disciplinary transport coupled electrochemical reaction processes in lithium-ion batteries via a smoothed particle hydrodynamics numerical approach. This model is based on a mesoscopic treatment to the micropore structures of electrodes. Focusing on the effects of solid active particle size, this work explores the feasibility of using this model for electrode microstructure design. The model results provide detailed distributive information of all the primary and participating parameters, including Li+ concentration in the electrolyte, Li concentration in solid active particles, solid/electrolyte phase potential, and transfer current density. Furthermore, macroscopic parameters such as the output voltage are also determined. Based on the simulation results, the underlying physicochemical fundamentals are analyzed and the relationships between the macroscopic performance of the battery and the size of solid active particles are revealed. The battery having the smallest solid active particles in both electrodes features a more uniform Li distribution inside the particles and a more uniform distribution of electrochemical reactions on the surface of each particle, leading to a higher output voltage.