2, Institut Universitaire de France, Paris, , France
3, ALISTORE-European Research Institute, Amiens, , France
In this talk I present the recent progresses we achieved within the ERC Project ARTISTIC . This pionnering project aims at developing a comprehensive, flexible and multiscale computational platform simulating the fabrication process of battery cells [2,3]. The project is supported on three pillars: 1) computational white box simulation tools, 2) experimental screening, and 3) black box machine learning techniques. I discuss in particular our recent results obtained by employing Coarse Grained Molecular Dynamics to simulate slurries, electrode self-organization upon solvent evaporation and the calendering stage. The resulting predicted electrode mesostructures are incorporated into a performance simulator resolving in three dimensions the interplays between electrochemistry, transport and mechanical processes in an operating battery cell. I discuss in particular how different fabrication parameters impact the electrode mesostructure and the corresponding electrochemical response for graphite and NMC electrodes, in close comparison with in house experimental data. Finally, i discuss the impact of using innovative in house Virtual Reality tools to analyse the calculated and the imaged electrode mesostructures.
 ERC Consolidator Project ARTISTIC (Advanced and Reusable Theory for the In Silico-optimization of composite electrode fabrication processes for rechargeable battery Technologies with Innovative Chemistries), grant agreement #772873 (PI: Prof. Alejandro A. Franco).
 Ngandjong, A.C., Rucci, A., Maiza M., Shukla, G., Vazquez-Arenas J., Franco, A.A., J. Phys. Chem. Lett., 8 (23) (2017) 5966.
 Franco, A.A., Doublet, M.L., Bessler, W., Eds., book title: "Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage", Springer, UK (2015).