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Liquid state modelling

Confined fluids

The properties of highly confined fluids can differ markedly from their bulk counterparts owing to the relative strength of the fluid solid interactions compared with those of the fluid molecules themselves. Such property changes are exploited in many areas of science engineering such as catalysis and separation science. Modelling work in this area ranges from development of the theory of confined fluids to highly applied problems such as determining the loading capacity of zeolites for the adsorption of radioactive waste and molecular transport through micro and mesoporous materials.

Immobilisation Science

Modelling work in this area includes studying the effect of radiation damage on crystalline and amorphous wasteforms by molecular dynamics, modelling (by dissipative particle dynamics) the evolution of the calcium-silicate-hydrate phase of a cement system. Another current area of interest is the application of molecular dynamics and reverse monte carlo methods to explore the thermodynamic properties of nuclear waste glass loaded with zirconium and uranium (for vitrification of Magnox wastes).

Chemical Physics of liquids

Research in this area is concerned with developing the theory of the liquid state using simulation as a tool. Topics of current interest include a systematic study of the effect of molecular shape on fluid transport, a study of isomerization kinetics in liquid alkanes.

Algorithm Development

Development of tools used in modelling is also an area of current effort. We are currently exploring the use of genetic and evolutionary algorithms for structural modelling of amorphous phases. We are also developing simulation algorithms which give better control of the main thermodynamic state variables such as pressure and temperature, which will benefit many ares including temperature quench molecular dynamics as well as nonequilibrium simulations.

|Modelling Activities in Engineering Materials| Department of Engineering Materials|
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