École Polytechnique Fédérale de Lausanne

Michele Ceriotti

Sara Bonella

Alessandro Forina

Machine-learning modelling for nanoconfined aqueous systems — extending data-driven surrogate models of quantum-mechanical calculations (ML potentials and dielectric-response models) to capture the long-range electrostatics essential for confined aqueous systems, including water in nanostructured silica.

Paula Sierra i Varela

Non-equilibrium simulations of charge transport in confined environments — adapting recent algorithms for ionic Hall effect and superionic-water dynamics to confined geometries, with emphasis on accurate inclusion of polarisation in electrodes and electrolytes for greener energy technologies.