ML-Enhanced CFD Modelling of Carbothermic Reduction of Cathode Material for Optimized and Environmentally Friendly Recycling of Lithium-Ion Batteries

Objective

The widespread adoption of electric vehicles (EVs) and portable electronics has triggered a dramatic rise in lithium-ion battery (LIB) usage and, consequently, in end-of-life battery waste. Pyrometallurgical recycling offers a scalable route to recover critical metals such as lithium and cobalt, but current processes remain energy-intensive and environmentally suboptimal. A key step in this route is the carbothermic reduction (CTR) of lithium cobalt oxide (LiCoO2). However, its complex gas–solid dynamics are still poorly understood due to the lack of predictive computational models. ENDEAVOR addresses this gap by developing the first high-fidelity computational fluid dynamics (CFD) model for CTR of LiCoO2, enhanced with machine learning (ML) for accelerated simulation. The project will integrate detailed multiphase CFD with a trained ML surrogate model to enable fast and accurate predictions of species source terms. This hybrid CFD–ML framework will then feed into a multi-objective optimization strategy (MOBO) to identify operating conditions that maximize metal recovery, reduce greenhouse gas emissions, and improve overall process efficiency. Hosted at the CRECK Modeling Lab (Politecnico di Milano), ENDEAVOR will benefit from world-class expertise in reactive flow modelling, access to high-performance computing (HPC), and a supportive MSCA training environment. The fellowship will empower the researcher through advanced training, two-way knowledge transfer, and interdisciplinary collaboration, laying the foundations for a long-term career at the interface of chemical engineering, computational science, and clean technology innovation. By combining scientific excellence with strong alignment to the EU Green Deal and Sustainable Development Goals, ENDEAVOR contributes to responsible resource use, circular economy advancement, and the decarbonization of strategic industrial sectors.