Our group carries out computer simulations of condensed matter systems at the molecular level, with most current activity focused on liquids and liquid crystals. We concentrate on very simplified molecular models, which may be used to answer very general questions about liquid properties, and to test theoretical predictions in great detail.
The theme of the research is the understanding of the link between molecular structure and the properties of materials.
Computer simulations act as a bridge between experiment and theory. In order to understand complex fluid behaviour, we need an accurate theory; but the results also depend on how accurately we model the molecular interactions. Computer simulation helps to test the theory independently.
We feed in details of the molecular interactions, sometimes choosing very idealised molecular models in order to test specific theories, or to investigate rather general questions of fluid behaviour. The computer is then used to simulate a system of molecules: sometimes just a few hundred, sometimes several tens of thousands, to calculate bulk properties, structure, and dynamics at the microscopic level. We use a wide range of simulation techniques, from straightforward solution of Newton's equations of motion, molecular dynamics, to more specialised statistical mechanical sampling methods, usually termed Monte Carlo.