Material & Molecular Simulation Group

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. 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:

(1) Molecular simulation of ion transport in protein channels
(2) The effect of electro-magnetic fields on the kinetics of crystallisation
(3) Molecular simulation of transport in thermo-responsive hydrogels
(4) Non-equilibrium molecular simulation of gas transport across novel silica membranes
(5) Molecular simulation of transport in ionic liquid mixtures
(6) Molecular simulation of the effect of pressure on protein struture