PERIOD: JUNE - JULY The prediction of heat and mass transfer properties of modern nanostructured materials is required to push them from lab to mass production in a broad variety of industries, especially in the energy, aerospace, chemical and biomedical fields. This course aims at introducing the main ideas associated with the modelling of heat and mass transfer phenomena at the nanoscale, with the final target to develop multi-scale models of components made of nanostructured materials. In the course, the theoretical aspects related to nanoscale heat and mass transfer will be accompanied by hands-on activities on some common simulation techniques (e.g. Monte Carlo, molecular dynamics). Examples of modelling approaches spanning from nano- to macro-scale are provided, with focus on nanocolloids, nanocomposites and nanoporous materials.

Fundamentals of energy transport by principal energy carriers: electrons, phonons, fluid particles, photons. Overview of statistical thermodynamics and kinetic theory. Heat transfer at the nanoscale: thermal properties of solids and size effects, phonon transport and interface scattering (thermal boundary resistance). Mass transfer at the nanoscale: viscosity and diffusivity of nanoconfined fluids, velocity slip. (10 hours) Introduction to classical molecular mechanics. Interaction potentials. Computational algorithms and post-processing techniques in atomistic simulations. Examples of Monte Carlo and molecular dynamics simulations: nanocolloids for solar thermal and theranostic applications; nanocomposites for aerospace and automotive applications; nanoporous materials for thermal energy storage, desalination and drug delivery. Approach to multi-scale problems. (4 hours) Hands-on laboratory on molecular dynamics simulations (GROMACS software): geometry and topology creation, energy minimization, setup equilibration, equilibrium/non-equilibrium simulations, post-processing of molecular dynamics trajectories. (6 hours)

Modalità di esame: