Statistical Mechanics of Condensed Phases

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Professor Hans C. Andersen is supported by a grant from The Theoretical and Computational Chemistry Program to perform research in the application of statistical mechanical theory and computer simulation to equilibrium and dynamical problems in condensed phases. This research will provide a molecular level interpretation of the physical properties of condensed phases which are important in the design of glassy and semiconductor materials with desired characteristics. Andersen plans to study the homogeneous and heterogeneous nucleation of crystals in supercooled liquids using the molecular dynamcis method. The same method will also be used to study the kinetics of structural relaxation and transport in supercooled atomic liquids and glasses. A new set of interatomic potentials appropriate for hydrogen in silicon will be developed and used to perform simulation studies of pure silicon and silicon containing hydrogen. Path integral methods will be extended for studying equilibrium properties and dynamics of low temperature systems. Improved interaction potentials for phsisorbed adsorbates on metal surfaces will be used in molecular dynamics simulations of small hydrocarbons on metal surfaces, and to calculate surface diffusion constants for comparison with experiment.