Multi-Paradigm Modeling Approach to Simulate the Link between the Fabrication Process and the Performance of Li-Ion Batteries

Abstract

In this work we present a multi-paradigm modeling approach simulating the link between the fabrication process of lithium-ion battery electrodes and their electrochemical performance at the cell level. The approach combines discrete particle (Coarse Grained Molecular Dynamics) and continuum (PDE-based) mathematical models. Discrete particle models were used to simulate slurry preparation, drying, and calendering step in strong correlation with experimental results. Experimental data such as the slurry formulation, the viscosity vs. the shear rate, the density and the porosity of the dry electrode were used to validate our model for the slurry and the dried electrode state. Different compositions were studied, in order to reproduce experimental trends, and validate our force fields parametrization. The final electrode structures obtained after drying were compared to tomography characterizations and used to simulate the electrochemical performance of the electrodes, and compared with experimental results. In this presentation, for demonstration purpose, we focus on the case of the NMC as active material.