DAY # | TOPICS |
---|---|
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 G_{s}(r,t) (PDF) |
5 | The density correlation function G(r,t) (PDF) |
6 | Properties of time correlation functions (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 |
11 | Hydrodynamic theory of dynamic structure factor |
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 |
17 | Kinetic theory of G_{s}(r,t) - Nelkin-Ghatak model |
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 |
22 | Continuation of Lecture 21 |
Part III - Atomistic Simulation of Transport and Related Phenomena | |
23 | Mean Free Path Treatment of Transport (viscosity, conductivity, diffusion) |
24 | Continuation of Lecture 22 |
25 | Role of atomistic simulations in transport (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 |
Lecture Notes
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2003
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Lecture Notes