Structure and dynamics in liquids and solids, their interfaces and their transformations: insights from molecular simulations

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Molecular simulations have become a very powerful computational tool that is dramatically impacting current understanding of matter at the molecular level. Using such approaches, we will examine collections of molecules representing solid or liquid systems to provide new scientific insights. The principal aim of this work is to probe the microscopic behaviour of these systems and to further our understanding of its relationship to various properties of real liquids and solids, and their transformations. Many aspects of such fundamentally important physical phenomenon as nucleation (initial formation of a solid phase in a liquid or solution) and crystallization have remained poorly understood at the molecular level. Yet, such processes are so basic to the science of chemistry that the insights gained through this research will impact upon many areas of this discipline, as well as on such far ranging fields as atmospheric and materials sciences to molecular biology and food science (e.g. being able to predict - from first principles - the extent of glaciation in a cloud, or understand the functioning of an antifreeze protein).