  The demand for lithium ion batteries (LIBs) on the market has gradually
risen, with production increasing every year. To meet industrial needs, the
development of digital twins designed to optimize LIB manufacturing processes
is essential. Here, by using LiNi0.33Co0.33Mn0.33O2 (NMC111) material as an
example, we introduce the realistic particles shapes of the active material
obtained from X-ray micro-computed tomography into a Coarse-Grained Molecular
Dynamic physical model to simulate the slurry and its drying, and into a
Discrete Element Method model able to simulate the calendering of the resulting
electrode. This model enables to link the manufacturing parameters with the
microstructure of the electrodes and to better observe the effect of the former
on the heterogeneity of the electrodes. The results of the simulations allow
us, among others, to observe the alteration of the electrode heterogeneity
during the manufacturing process and the slight deformation of the secondary
particles of active material.
