| 1 |
Course Overview and Introduction (PDF) |
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| Part I - Correlation Functions |
| 2 |
Diffusion: mean square displacement (PDF) |
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| 3 |
Diffusion: velocity autocorrelation - Green Kubo
relations (PDF) |
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| 4 |
Diffusion: Van Hove self correlation function
Gs(r,t) (PDF) |
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| 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) |
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| 8 |
Dynamic structure factor and inelastic neutron
and light scattering |
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| 9 |
Equations for G(r,t) and phase-space correlation
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| 10 |
Equations of hydrodynamics |
Problem Set 2 Due (PDF) |
| 11 |
Hydrodynamic theory of dynamic structure factor
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Problem Set 3 Issued (PDF) |
| Part II - Kinetic Theory |
| 12 |
Boltzmann equation: brief derivation |
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| 13 |
Boltzmann equation: collisional invariants and
hydrodynamic limit |
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| 14 |
Continuation of Lecture 13 |
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| 15 |
Boltzmann equation: H-theorem and equilibrium
solution |
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| 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 |
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| 19 |
Kinetic theory of G(r,t): BGK model |
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| 20 |
Kinetic models, Boltzmann equation and neutron
transport equation |
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| 21 |
Linear response theory - complex susceptibility,
fluctuation-dissipation theorem |
Problem Set 4 Due (PDF) |
| 22 |
Continuation of Lecture 21 |
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| 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 |
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| 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 |
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| 27 |
Continuation of Lecture 26 |
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| 28 |
Atomistic simulation of liquids - structure and
dynamics |
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| 29 |
Transport phenomena beyond Boltzmann - cage effects,
molasses tail, phonon lifetimes |
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| 30 |
Diversity of atomistic simulation applications
(concepts) |
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| 31 |
Thermal conductivity of a solid (SiC) |
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| 32 |
MD studies of phase transitions - melting, vitrification
and amorphization |
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| 33 |
Continuation of Lecture 32 |
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| 34 |
Multiscale materials modeling - perspective and
visualization |
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| 35 |
Final topic on transport theory: memory function,
mode coupling |
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