My research is concerned with modelling materials and material processes using simulation techniques such as molecular dynamics (MD). Currently my main focus is on modelling radiation effects in materials for nuclear power and nanotechnology. I have developed a method for including the effects of electronic excitations, which are important for high energy radiation particles, in radiation damage simulations. We have used the method to calculate the stctural modification resulting from neutrons, low energy ions and swift heavy ions. We have also modelled the structural dynamics of laser irradiated gold nanofilms. We found excellent agreement between the calculated time evolution of the Bragg peak intensities and the intensities measured by ultrafast electron diffraction.

I am also interested the effect of organic molecules on inorganic crystal growth. Living organisms have a remarkable ability to control the shape and orientation of crystals, resulting in exceptionally tough minerals, or shells with intricate shapes. Complex organic molecules are known to play an important role in this control, but the detailed mechanism is not well understood. We use advanced simulation techniques, such as metadynamics, to model crystallization on substrates, to gain insight into the details of the control mechanisms. We develop efficent methods for calculating free energy barriers and pathways for modelling crystal growth from aqueous solution.