Computational activities at the Politecnico di Milano take place within virtually all engineering departments. This heterogeneous community includes chemists, physicists, applied mathematicians, as well as all sorts of engineers (chemical, materials, mechanical, biomedical, civil, environmental, electronic, etc.). Quantum chemical methods are employed to provide accurate descriptions of materials and their properties (molecular interactions, theoretical spectroscopy, quantum crystallography, magnetism). The kinetics of chemical reactions in the gas phase and on surfaces is investigated using first principles calculations. Molecular dynamics simulations at different resolutions are applied to soft materials (polymers, biomolecules, gels and colloids), under both equilibrium and non-equilibrium conditions. Multi-phase follows, including supersonic ones, are investigated by numerical simulations of the Navier-Stokes equations or combinations of Monte Carlo and smoothed particle hydrodynamics. Mesoscale models are applied to large-scale phenomena such as the creation-evolution of coherent domains in thin ferromagnetic films, and the mechanical response of piezoelectric materials and devices. Different groups are rising up to the challenge of bridging different time- and length-scales within a multi-scale approach. This becomes necessary whenever chemical reactions are coupled to flow and deformation, including for example materials production, catalysis and combustion processes, corrosion and some geochemical processes.
Several groups share computational resources (https://www.cfdhub.polimi.it/) and collaborate on some teaching activities (several editions of a summer school for POLIMI’s PhD students on “Molecular simulations for chemistry, materials and biology”).