In this contribution we aim to mimic standard LIB electrode fabrication techniques through innovative multiscale modelling and numerical simulation . With electrode composition as a control parameter [4,6], respective interactions at the mesoscale level between the active material, conductive material, solvent, binders and dispersants are being considered within an in house three-dimensional Monte Carlo (MC) simulation approach describing the slurry preparation and the solvent evaporation (Figure). The simulations provide insights into the self-organization mechanisms of materials during fabrication as function of the composition, particles size distribution and polymer binder lenght. More specifically, we discuss here the efficiency, advantages and disavantages of using two types of MC methods, namely Metropolis MC and Kinetic MC through the Variables Step Size Method [7-8], on predicting the pore size distributions, porosity and effective electronic conductivity of LIB electrodes.
The potential of these simulations to lead to proposals of new and highly efficient fabrication techniques is discussed in view of the wide diversity of active material chemistries now emerging for LIB applications.
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