Our projects!

BatCAT is the project that realizes the manufacturability programme from the BATTERY 2030+ Roadmap, creating a digital twin for battery manufacturing that integrates data-driven and physics-based methods. It develops a cross-chemistry data space for two technologies, (1) Li-ion and Na-ion coin cells and (2) redox flow batteries, addressing a triple challenge in digital manufacturing: (i) Design, (ii) operation, and (iii) trust.

This project intends to develop a industry-ready software framework for materials modelling, specifically by strengthening the computational models standardization and interoperability via a unified, ontology-based, semantic description. A number of industrial use cases are used to demonstrate the process of model unification, among which – relevant to the current proposal – gas- and liquid-phase material synthesis cases.

This project aims to establish an open marketplace for material modelling with the participation of all involved stakeholders. A number of different industrial use cases are developed and built into working user-friendly workflows homogeneously managed by an ontology-based Open Simulation Platform.

This project aims to address the rapidly evolving needs for ever more effective energy storage solutions, specifically in the field of battery technology. The project focuses on developing an and modular solution based on a tight integration of AI-orchestrated experiments, computer simulations, and machine learning to accelerate materials discovery.

The ancient process of saltworks involves the natural evaporation and fractionated crystallisation of seawater. This process also produces a by-product of brine that is free of calcium and includes some crucial elements at 20 to 40 times more concentrated levels than seawater does. The EU-funded SEArcularMINE project will take the brine to develop and integrate three innovative technologies within a circular procedure that will target magnesium, lithium and other trace elements belonging to the alkaline/alkaline Earth metals or transition/post-transition metals group.

This project will create a two-year Master’s pathway funded by the European Commission as an Erasmus Mundus Joint Master Degree. Students will study across three partner universities: Saint-Étienne, Torino, and München, typically spending one semester in each country, before completing a final internship in industry or academia.

Teaching is delivered by leading academics at the three institutions, complemented by international experts from industry and academia. The curriculum is designed to be strongly hands-on, with roughly 80% technical training and 20% professional/soft-skills development.

NESSF is an Italian PRIN project on structured fluids, where flow behaviour is driven by molecular self-assembly. Using water–Pluronic mixtures (relevant to pharma and cosmetics) as a model system, it combines experiments, theory, and simulations to connect molecular mechanisms to real mixing performance.

The work links three scales: molecular dynamics for single-molecule behaviour and transport, rheology plus coarse-grained DPD for microstructure–property relationships, and reactor studies (PIV/PLIF, power) to validate CFD in stirred tanks. A key innovation is AI-learned rheology from DPD, replacing fixed constitutive laws in an open-source DPD–CFD workflow.

Spoke 7 (Materials & Molecular Sciences) of Italy’s National Centre for HPC, Big Data and Quantum Computing develops and openly releases the software that enables multi-scale simulations of materials and molecular systems. We upgrade and extend key HPC codes to address major scientific and industrial challenges, and we help the national research community make the best use of the Centre’s supercomputing infrastructure, especially the transition to energy-efficient, heterogeneous architectures on the path to exascale.