Coarse-grained molecular dynamics modelling of lithium-ion battery electrode drying: A sensitivity analysis

Abstract

Understanding the electrode microstructure and cell performance plays a critical role in the Li-ion battery manufacturing process. In this work, a Coarse-Grained Molecular Dynamics (CGMD) method is employed to simulate the electrode drying process, and a sensitivity analysis is conducted to assess the effects of the carbon binder domain (CBD) and active material (AM) on the physical and structural properties of the dried microstructure. The simulations demonstrate that the size and density of the CBD, along with AM sampling, significantly impact the physical properties of the electrode, such as slurry density, viscosity, and thickness of the dried electrode, thereby influencing the overall mechanical and electrochemical performance of the cell. Our sensitivity analysis provides optimal selections of these parameters for further development of the manufacturing process.