Material & Molecular Simulation

Materials underpin many of the advancements seen in other research areas, not only in the chemical and allied industries, but also in the case of the Biotech and ICT sectors. It can also be said that the development of materials for new and emerging applications will depend very much on the extent to which the underlying molecular mechanisms governing material behaviour are known and understood.

AFM image of uncoated non-porous Vycor.

To this end, this group applies the techniques of molecular simulation, in particular, molecular dynamics and Monte Carlo simulations to aid in the understanding of materials and their interaction with their environment. Typical research work on-going, includes:

  • Non-equilibrium molecular simulation of gas transport across novel silica membranes
  • The effect of electro-magnetic fields on the kinetics of crystallisation
  • Molecular simulation of transport in thermo-responsive hydrogels
  • Molecular simulation of ion transport in protein channels
  • Molecular simulation of transport in ionic liquid mixtures
  • Molecular simulation of the effect of pressure on protein struture
  • Design of materials for photovoltaic cell applications
  • (Non-equilibrium) molecular dynamics studies of nanobio systems,  
    e.g. water transport through nanotubes embedded in lipid bilayers
  • Simulation of clathrate hydrates

The work of the Group is supported by the recently established Nano Imaging and Material Analysis Centre.

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