Investigating electrode calendering and its impact on electrochemical performance by means of a new discrete element method model: Towards a digital twin of Li-Ion battery manufacturing

Lithium-ion battery (LIB) manufacturing optimization is crucial to reduce its CO2 fingerprint and cost, while improving their electrochemical performance. In this article, we present an experimentally validated calendering Discrete Element Method model for LiNi0.33Mn0.33Co0.33O2–based cathodes by considering explicitly both active material (AM) carbon-binder domain (CBD). This was coupled a pre-existing Coarse-Grained Molecular Dynamics describing the slurry equilibration drying 4D-resolved Finite predicting Our introduces important novelties versus state of art, such as utilization un-calendered electrode mesostructures resulting from simulations combined with explicit consideration spatial distribution interactions between AM CBD particles, validation experimental micro-indentation porosity vs. pressure curves. The effect on mesostructure analyzed in terms pore size distribution, tortuosity factor particles arrangement. addition, evolution macroscopic behavior electrodes upon degree discussed, offering added insights into links pressure, overall