Computer simulations allow nowadays to obtain detailed information - complementary to experiments - on the mechanism, thermodynamics and kinetics of reactions in solution: I will focus on carbon dioxide capture in amine solutions and heavy metal removal from water by natural materials. In particular, the molecular dynamics technique allows to include in a natural and explicit way the active role of solvent and all temperature effects, yielding a powerful in silico microscope. However, quantum-mechanical approximations as well as the long timescales due to activation barriers challenge our ability to make very accurate predictions: I will discuss strategies to overcome such limitations.

Fabio Pietrucci is associate professor in the faculty of physics at Sorbonne University since 2014. After receiving his PhD from the University of Milano-Bicocca, he conducted research at the International School of Advanced Studies in Trieste and at the Centre Européen de Calcul Atomique et Moléculaire in Lausanne. He leads a research group that develops and applies computer simulation strategies to study transformation mechanisms in chemistry, materials science and biophysics. The main tools include molecular dynamics, free-energy calculations, and physics-based kinetic models. The main applications include reactions in solution, crystal nucleation, and protein-ligand interactions.