Statistical Mechanics of Dynamics and Structure in Liquids

液体动力学和结构的统计力学

• 批准号: 9006235
• 负责人: David Chandler
• 金额: $ 69.3万
• 依托单位: University of California-Berkeley
• 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: 1990-05-15 至 1995-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9006235&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Dynamics; Structure; Liquids

Professor David Chandler is supported by a grant from The Theoretical and Computational Chemistry Program to continue his research on the statistical mechanical treatment of dynamics and structure in liquids. This research will contribute significantly to our physical understanding of liquid structure at the molecular level, and provide a fundamental molecular level description of chemical reactions in solution. The main thrust of Chandler's research is in the area of chemical dynamics and quantum processes in liquids. Specifically, he plans to develop extensions and applications of techniques for performing time dependent quantum Monte Carlo calculations on liquid systems. He also plans to develop new treatments for electronic states in liquids and for metal insulator transitions in liquids. The reference interaction site model (RISM) developed in Chandler's research group will be extended to the treatment of solvation dynamics, and a new dynamical functional integral approach for treating vitrification and glass transition will also be developed.

David Chandler 教授得到理论和计算化学项目的资助，继续他对液体动力学和结构的统计机械处理的研究。 这项研究将极大地促进我们对分子水平上液体结构的物理理解，并提供溶液中化学反应的基本分子水平描述。 钱德勒研究的主要方向是液体中的化学动力学和量子过程领域。 具体来说，他计划开发用于在液体系统上执行时间相关量子蒙特卡罗计算的技术的扩展和应用。 他还计划开发液体中电子态和液体中金属绝缘体转变的新处理方法。 钱德勒研究小组开发的参考相互作用位点模型（RISM）将扩展到溶剂化动力学的处理，并且还将开发一种新的处理玻璃化和玻璃化转变的动力学函数积分方法。