Research Interests

My group carries out computer simulations of condensed matter systems at the molecular level, with most current activity focused on liquids and liquid crystals. 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 theoretical predictions also depend on how accurately we model the molecular interactions.

Computer simulation helps to test the theory independently of the precise molecular model, making the results more reliable and more generally applicable. We begin by feeding in details of the molecular interactions. The computer is then used to simulate a system of molecules: sometimes just a few hundred, sometimes as many as a million, 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. The process can be thought of as a kind of "virtual reality", familiar from computer games and the design of buildings, but on the molecular scale.

In a way, we are theoreticians performing particular kinds of experiments. The computer is our experimental apparatus. Some of these calculations can be performed on laboratory workstations, or even PCs. Others require the most powerful supercomputers in the country, in which hundreds of processors work on the problem in parallel. The group has been closely involved in the development of new computer programs to take advantage of these facilities in the most efficient way possible. The group belongs both to the Physics Department, and to the newly-created Centre for Scientific Computing, which promotes interdisciplinary research across many departments.

I maintain a keen interest in disseminating these methods to the research community. My article Educational aspects of molecular simulation (doi:10.1080/00268970601138721) which describes some of the courses we offer at Warwick and elsewhere, was the most downloaded paper from the journal Molecular Physics in 2007.

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Home Page at Centre for Scientific Computing

Materials Modelling Initiative

Mike's Blog