Séminaire LGF – Daniele Marchisio de PoliTo – 10 septembre 2024

Intitulé

Role of crystallization and multiphase systems in battery production and recycling

Résumé

Batteries play an important role in the ongoing energy transition, as they provide an efficient way to store energy coming from intermittent sources. The current technology is mainly based on Li-ion batteries, with nickel-manganese-cobalt oxides (NMC) as one of the most popular cathode material. In the next decades two major challenges will have to be faced: increase the production capacity of battery materials and develop sustainable and efficient recycling processes. In this seminar I will try to highlight the role of computational models (with particular focus on multiphase reactors, notably crystallization and liquid-liquid extraction) in addressing these challenges and to summarize the results obtained in the EU projects Simdome (https://simdome.eu/), BIG-MAP (https://www.big-map.eu/) and SEArcularmine (https://searcularmine.eu/).

The main idea behind these projects is to investigate the relationship between (1) process conditions (for producing via precipitation a specific cathode material) and particle characteristics and then between (2) particle characteristics and the final electrode performance (and therefore of the final cell). The analysis is carried out by producing new experimental data (for NMC811) and by developing computational models, validated in turn against experimental data. The model for simulating the production process (via liquid coprecipitation) is based on computational fluid dynamics and population balances (with OpenFOAM and Ansys Fluent) and accounts for imperfect micromixing, competing chemical equilibria, nucleation, growth, aggregation and breakage. The model for describing the electrode performance is based on three-dimensional time-resolved simulations (with Ansys Fluent and Comsol). This data is used to build a surrogate model with machine learning (i.e. convolutional neural networks). The surrogate model is in turn coupled with a P2D model coded in PyBamm.

Biographie

Daniele Marchisio obtained a PhD in Chemical Engineering in 2002 from Politecnico di Torino and after post-docs at Iowa State University and ETH Zurich, joined Politecnico di Torino, where is now Full Professor at the Department of Applied Science and Technology. He has been visiting professor at University College London, CSIRO Melbourne and Beijing University of Chemical Technology. He has published approximately 200 papers resulting in 9000 citations and in a H-index of 48 (January 2023; source google scholar). His research focuses on the investigation of polydisperse multiphase systems with emphasis on the development of computational models, based on computational fluid dynamics, full-atom and coarse-grained molecular dynamics. His book, published for Cambridge University Press in 2003 with Prof. Rodney Fox, offers an authoritative treatment of the field. Acting as PI he has received funding from the Italian Ministry of Research, the European Commission, several foundations and chemical industries. He has been member of the Academic Senate of Politecnico, as well as member of the Gender Observatory, he is at the moment chair of the Working Party on Crystallization of the EFCE and associate editor of the Canadian Journal of Chemical Engineering. He is a passionate advocate for diversity, equity and inclusion in scientific research.