| DAY # | TOPICS | ASSIGNMENTS |
|---|---|---|
| 1 | Course Overview and Introduction (PDF) | |
| Part I - Correlation Functions | ||
| 2 | Diffusion: mean square displacement (PDF) | |
| 3 | Diffusion: velocity autocorrelation - Green Kubo relations (PDF) | |
| 4 | Diffusion: Van Hove self correlation function Gs(r,t) (PDF) | |
| 5 | The density correlation function G(r,t) (PDF) | Problem Set 1 Issued (PDF) |
| 6 | Properties of time correlation functions (PDF) | Problem Set 1 Due (PDF) Problem Set 2 Issued (PDF) |
| 7 | The radial distribution function g(r) | |
| 8 | Dynamic structure factor and inelastic neutron and light scattering | |
| 9 | Equations for G(r,t) and phase-space correlation | |
| 10 | Equations of hydrodynamics | Problem Set 2 Due (PDF) |
| 11 | Hydrodynamic theory of dynamic structure factor | Problem Set 3 Issued (PDF) |
| Part II - Kinetic Theory | ||
| 12 | Boltzmann equation: brief derivation | |
| 13 | Boltzmann equation: collisional invariants and hydrodynamic limit | |
| 14 | Continuation of Lecture 13 | |
| 15 | Boltzmann equation: H-theorem and equilibrium solution | |
| 16 | Linearized Boltzmann equation: relaxation time models | Problem Set 3 Due (PDF) |
| 17 | Kinetic theory of Gs(r,t) - Nelkin-Ghatak model | Problem Set 4 Issued (PDF) |
| 18 | Continuation of Lecture 17 | |
| 19 | Kinetic theory of G(r,t): BGK model | |
| 20 | Kinetic models, Boltzmann equation and neutron transport equation | |
| 21 | Linear response theory - complex susceptibility, fluctuation-dissipation theorem | Problem Set 4 Due (PDF) |
| 22 | Continuation of Lecture 21 | |
| Part III - Atomistic Simulation of Transport and Related Phenomena | ||
| 23 | Mean Free Path Treatment of Transport (viscosity, conductivity, diffusion) | Problem Set 5 Issued (PDF) |
| 24 | Continuation of Lecture 22 | |
| 25 | Role of atomistic simulations in transport (PDF) | Problem Set 5 Due (PDF) |
| 26 | Basic Molecular Dynamics: time integration, potential, book keeping, flow chart, unique properties | |
| 27 | Continuation of Lecture 26 | |
| 28 | Atomistic simulation of liquids - structure and dynamics | |
| 29 | Transport phenomena beyond Boltzmann - cage effects, molasses tail, phonon lifetimes | |
| 30 | Diversity of atomistic simulation applications (concepts) | |
| 31 | Thermal conductivity of a solid (SiC) | |
| 32 | MD studies of phase transitions - melting, vitrification and amorphization | |
| 33 | Continuation of Lecture 32 | |
| 34 | Multiscale materials modeling - perspective and visualization | |
| 35 | Final topic on transport theory: memory function, mode coupling | |