Molecular simulation studies of liquids and solutions, interfaces and crystallization

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Our understanding of matter at the microscopic (molecular) level is undergoing a revolution made possible, in part, through the availability of very powerful computers. These computational tools allow one to examine matter, as individual molecules or as collections of molecules, in ways that would be very difficult or impossible using current experimental techniques. My proposed research program focuses on model studies of condensed-phase (solid, liquid or solution) systems, where molecular simulation will be the primary research tool. The principal aim of this work is to probe the microscopic behaviour of these systems and to further our understanding of its relationship to the macroscopic (bulk) properties of the condensed states of matter and their transformations. Since many aspects of such fundamentally important physical phenomenon as solvation and crystallization have remained poorly understood at the molecular level, the insights gained through our research will impact upon many areas of the discipline of chemistry, as well as on such far ranging fields as atmospheric science, materials science and molecular biology. The possible implications of the knowledge gained are very broad and could include, for example, better weather forecasts and more effectively delivered drugs. The work of my research group will continue in several exciting areas. We will continue to explore new models and new methodologies to perform studies not previously possible or to address some of the unique challenges posed by these systems.  The local structure and dynamics in molecular liquids and solutions will be probed to further our understanding of microscopic behaviour. Working at the forefront of the molecular modeling of liquid-solid phase transitions, we will explore heterogeneous crystal growth, both from pure liquids and from solution. The (homogeneous) nucleation of crystals will also remain as an area of study.  Throughout much of this work, water will continue to be a focus of our attention.  We will continue to build on the leadership we have established in aqueous systems, where our interests have now expanded to include effects of quantization on molecular motion and their implications to bulk properties.