The Atomistic Simulation Group headed by Professor Robin Grimes is based in the Department of Materials at Imperial College London. We use various simulation techniques to predict the atomic scale mechanisms and processes underpinning material properties in order to improve the understanding and design of new materials.

The group uses both quantum mechanical and classical pair-potential approaches to study various systems including:

  • Energy Materials:
    • Fuel cells.
    • Batteries.
    • Nuclear fuel.
    • Nuclear waste.
    • Fusion materials.
  • Semiconductors.
  • Glasses.

Latest News

Actinide Potential Model Updated to Allow Simulation of Mixed Oxides

Our recently developed model for actinide oxides has been extended to allow simulations of actinide solid solutions opening the way to simulation of mixed oxide materials relevant to nuclear fuel materials. Learn about v1.1 of the model on actinide potentials page.

Please also see the related article in which the improved model was described:

  • M.W.D. Cooper, S.T. Murphy, P.C.M. Fossati, M.J.D. Rushton and R.W. Grimes, “Thermophysical and anion diffusion properties of (Ux, Th1-x)O2”, Proc. Royal Soc. A, 470 (2014) 20140427. doi: 10.1098/rspa.2014.0427.