Statistical Mechanics of Condensed Phases

凝聚相的统计力学

• 批准号: 8918841
• 负责人: Hans Andersen
• 金额: $ 46.3万
• 依托单位: Stanford University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-02-01 至 1995-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8918841&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Condensed; Phases

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.

汉斯·C.安德森得到了 理论和计算化学课程执行 统计力学理论应用研究 平衡问题和动力学问题的计算机模拟 在凝聚相。 这项研究将提供一个分子 凝聚态物理性质的水平解释 在玻璃态和非玻璃态的设计中， 具有所需特性的半导体材料。 安德森计划研究同质和异质 晶体在过冷液体中的成核 分子动力学方法 同样的方法也将被使用 研究结构弛豫和输运的动力学， 过冷原子液体和玻璃。 一套新的 适用于硅中氢的原子间势将 被开发和用于执行纯模拟研究 硅和含氢硅。 路径积分法 将扩展到研究平衡性质， 低温系统动力学 改进的交互 在金属表面上物理吸附的吸附物的电势将是 用于小分子碳氢化合物的分子动力学模拟， 金属表面，并计算表面扩散常数 与实验比较。