Lecturer: Dr Chuck Witt

This course gives an introduction to the atomistic simulation of materials using classical molecular dynamics and Monte Carlo techniques, and consists of a series of lectures with associated examples classes and computing classes in which both the theoretical and practical aspects of running simulations will be covered. The course starts with a brief review of essential concepts in thermodynamics and statistical mechanics required to understand atomistic simulation methods, and is suitable for those with a physical sciences background.

Lectures: (1 hour duration)

1. Thermodynamics and statistical mechanics in materials modelling I
2. Thermodynamics and statistical mechanics in materials modelling II
3. Thermodynamics and statistical mechanics in materials modelling III
4. Monte Carlo method I
5. Monte Carlo method II
6. Force fields in materials modelling
7. Molecular dynamics method I
8. Molecular dynamics method II
9. Visualisation and quantitative analysis of molecular simulations
10. Case study: Atomistic modelling of ionic conductors
11. Case study: molecular dynamics of solvent diffusion in polymers
12. Methods for simulating systems out of equilibrium

Example Classes: (2 hour duration)

1. Exercises in thermodynamics and statistical mechanics
2. Nut and bolts of running molecular simulations
3. Exercises in the theory of molecular simulations
4. Open session for general questions arising from course

Computing Classes: (2 hour duration)

1. Properties of Liquid Water
2. Solvation of Benzene molecule