Statistical Mechanics of Condensed Phases

Hans C. Andersen教授获得了理论与计算化学计划的资助，从事统计力学理论和计算机模拟在凝聚态平衡和动力学问题中的应用研究。本研究将提供凝聚态相物理性质的分子水平解释，这对于设计具有所需特性的玻璃和半导体材料非常重要。Andersen计划用分子动力学方法研究过冷液体中晶体的均相和非均相成核。同样的方法也将用于研究过冷原子液体和玻璃中的结构弛豫和输运动力学。一套新的适用于硅中氢的原子间电位将被开发出来，并用于纯硅和含氢硅的模拟研究。路径积分方法将扩展到研究低温系统的平衡性质和动力学。改进的金属表面物理吸附的相互作用势将用于小碳氢化合物在金属表面的分子动力学模拟，并计算表面扩散常数与实验进行比较。

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.