Abstract
This thesis presents the results I obtained in the context of the European Research Council-funded ARTISTIC project, where my work was centered on three-dimensional simulations of lithium-ion battery electrode manufacturing. These simulations allow linking manufacturing parameters to electrode microstructure, considering both the active material and the carbon-binder domain phases. In particular, three steps of the electrode manufacturing line were modeled and studied: the slurry phase, its drying, and electrode calendering. All the models developed are presented in detail, focusing on both their advantages and disadvantages, and the results obtained using them are illustrated. These models offer the possibility of studying a vast parameter space, allowing to control the active material particle size distribution, slurry solid content, electrode formulation, thickness and porosity, drying and calendering conditions. In addition, the electrode microstructures can be embedded in electrochemical models to assess their performance. This allows searching optimal manufacturing parameters and electrode microstructures as a function of the metrics used, as specific capacity or energy, and electrochemical protocol adopted. This parameter space was partially studied during this thesis, and much more conditions could be tested by utilizing the methodology we developed. Being conscious of this, all the codes developed during this thesis were published as open-source, and they were implemented in a user-friendly free web interface, allowing any kind of user, expert or not, to access this parameter space and hopefully investigate it in a collaborative way