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)
- Thermodynamics and statistical mechanics in materials modelling I
- Thermodynamics and statistical mechanics in materials modelling II
- Thermodynamics and statistical mechanics in materials modelling III
- Monte Carlo method I
- Monte Carlo method II
- Force fields in materials modelling
- Molecular dynamics method I
- Molecular dynamics method II
- Visualisation and quantitative analysis of molecular simulations
- Case study: Atomistic modelling of ionic conductors
- Case study: molecular dynamics of solvent diffusion in polymers
- Methods for simulating systems out of equilibrium
Example Classes: (2 hour duration)
- Exercises in thermodynamics and statistical mechanics
- Nut and bolts of running molecular simulations
- Exercises in the theory of molecular simulations
- Open session for general questions arising from course
Computing Classes: (2 hour duration)
- Properties of Liquid Water
- Solvation of Benzene molecule