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. The recent possibility of coupling machine learning tools with multi-scale materials modelling will be also discussed. 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 will be provided, with focus on nanocolloids, nanocomposites, and nanoporous materials.

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Fundamentals of energy transport by principal energy carriers: electrons, phonons, fluid particles, photons. Theoretical framework: overview of statistical thermodynamics, kinetic theory, lattice dynamics. 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. (5 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 theragnostic applications; nanocomposites for aerospace and automotive applications; nanoporous materials for thermal energy storage, desalination, and drug delivery; nanostructured solid-liquid interface with tuneable wetting. (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. (8 hours) Research highlights on current multi-scale materials modelling (possibly coupled with machine learning tools) in the energy, aerospace, chemical and biomedical fields, with attention on nanotoxicity. (3 hours)

Modalità mista

Presentazione orale - Presentazione report scritto

P.D.2-2 - Luglio

13/07/2021 14:30-17:30 Course introduction. Statistical thermodynamics and kinetic theory 3 hours Lecture Matteo Fasano 14/07/2021 14:30-16:30 Peculiar heat&mass transfer phenomena at the nanoscale 2 hours Lecture Matteo Fasano 15/07/2021 14:30-18:30 Molecular Dynamics modelling (+case studies) 4 hours Lecture Giulia Mancardi 19/07/2021 14:30-16:30 Research highlights on quantum effects and heat transfer (in collaboration with INRiM) 2 hours Seminar lecture Pietro Asinari 19/07/2021 16:30-17:30 Research highlights on current multi-scale materials modelling 1 hour Seminar lecture Matteo Fasano Giulia Mancardi 21/07/2021 14:30-16:30 Hands-on laboratory 1: installing and using the GROMACS software 2 hours Virtual laboratory Matteo Fasano 21/07/2021 16:30-18:30 Hands-on laboratory 2: computing the thermal conductivity of solid materials 2 hours Virtual laboratory Matteo Fasano 22/07/2021 14:30-16:30 Hands-on laboratory 3: computing the thermal boundary resistance at different interfaces 2 hours Virtual laboratory Matteo Fasano 22/07/2021 16:30-18:30 Hands-on laboratory 4: computing the self-diffusion coefficient of nanoconfined water 2 hours Virtual laboratory Matteo Fasano Exam Each student will be asked to prepare a 15-slides report focusing on a topic of her/his interest among the ones discussed in the course. The final exam will consist in a 15-minutes presentation of the report followed by an oral Q&A session. The exam will be done through the Virtual Classroom of Politecnico di Torino, and the presentations will be available to all the class. Each student will agree the most suitable exam date with the professor.