Date: 2019/June/10th-14th (5 days)
Time: 10-14, with a lunch break 12-13.

Note on June 12, 14:15-18 because of PhD defense

Teachers

Ikuya Kinefuchi, Junichiro Shiomi (University of Tokyo)

Please find more details below.

Intended Learning outcome

After completing this course the student should manage to:

– identify the different scales of a thermo-fluid problem and their mutual interactions

– discuss and perform simple first principles (quantum) calculations.

– discuss lattice dynamics of atoms, molecules, or crystals under classical and quantum statistics.

– describe how to upscale transport properties (diffusivity, thermal conductivity, viscosity)

– describe coarse-grained modelling and multiscale simulations for fluid and thermal properties.

– discuss application of the atomistic to mesoscales simulations to fluid and thermal phenomena at various scales (e.g. evaporation, condensation, transport in narrow pores, wetting, heat conduction in nanostructures)

Course main content

Simulations at various scales from atomistic to mesoscales have become important in fluid and thermal science and engineering, particularly to understand phenomena involving multi-scales as in any interfacial flows. The lecture aims to provide basic knowledge and practical experience in standard and non-standard calculations of matter and phenomena at various scales related to fluid dynamics and heat transfer, ranging from first-principles calculations of electron levels/bands and interatomic force to dissipative particle dynamics simulations of mesoscale heat and mass transport.

Eligibility

The course assumes that the students have an undergraduate knowledge of Thermodynamics.

Examination

Project work with final presentation in groups of 2. Oral exam.

PRO1 – Project, 3. Grade scale: P, F

TEN1 – Examination, 2, grade scale: P, F

Syllabus and program:

Lecture program (17 hours)

H1: Basics of quantum physics (minimum level), approximation of Schrodinger equation, molecular orbital theory and bonds, energy levels, interatomic forces and fields

H2: First principles calculations, density functional theory, various approximations (local density, single electron, adiabatic etc)

H3: Hands-on: calculations of total energy, electronic levels/bands, and force constants.

H4: Lattice dynamics, lattice vibration and dispersions

H5: Various statistics (Fermi-Dirac , Bose-Einstein, Maxwell-Boltzmann)

H6: Hands-on: calculation of phonon bands of crystals,

H7: Basics of statistical mechanics (minimum level)

H8: Molecular dynamics (algorithm, thermodynamic properties, ensembles)

H9: Linear response theory, Einstein’s relations for transport properties (diffusivity, viscosity, thermal conductivity).

H10: Non-equilibrium molecular dynamics for transport properties

H11: Hands-on: calculations of transport properties of a simple fluid (or a more complex system)

H12: Introduction to the dissipative particle dynamics (equation of motion, fluctuation-dissipation theorem)

H13: Conventional interaction models for liquids, polymers, etc.

H14: Implementation issues (time integration algorithm, boundary conditions, etc.), evaluation of mechanical and thermodynamic properties

H15: Reverse coarse-graining strategy (force matching method, reverse Monte Carlo method, iterative Boltzmann inversion method)

H16: Forward coarse-graining strategy (Mori-Zwanzig projection operator method), multiscale / hybrid simulations

H17: Hands-on: calculation of the shear viscosity of a simple fluid (optional: determination of the phase diagram for a block copolymer melt)