Alejandro Franco1 2 3

1, Laboratoire de Reactivite et Chimie des Solides, Universite de Picardie Jules Verne, Amiens, , France
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 [1]. 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.


[1] 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).
[2] Ngandjong, A.C., Rucci, A., Maiza M., Shukla, G., Vazquez-Arenas J., Franco, A.A., J. Phys. Chem. Lett., 8 (23) (2017) 5966.
[3] 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).