State-to-State Analysis of Molecular Dynamics

分子动力学的状态到状态分析

• 批准号: 9120115
• 负责人: N. John Cooper
• 金额: $ 8.91万
• 依托单位: University of Pittsburgh
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-12-15 至 1992-08-01
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9120115&HistoricalAwards=false
• 关键词: State; Analysis; Molecular; Dynamics

In this project in the Physical Chemistry Program of the Chemistry Division, Professor Kenneth Janda of the University of Pittsburgh will use spectroscopy and high-level calculations to study halogen-noble gas van der Waals molecules and small clusters in order to deduce information about potential energy surfaces. The work is a mixture of structural and dynamical studies which should lead to fundamental information about the dynamical pathways of chemical reactions as well as the physical transition from gaseous to condensed phases. %%% Cluster molecules are intermediate species formed during the process when gaseous molecules condense to form liquids or solids. The study of the structure and properties of clusters is useful in understanding such diverse phenomena as molecular orientation and mobility on catalytic surfaces as well as protein folding. The work supported here examines clusters forming larger and larger entities in order to test the validity of theoretical models such as the use of pair- potentials to describe interactions in condensing matter.

在这个项目中的物理化学计划的 化学部，大学教授Kenneth Janda 匹兹堡大学将使用光谱学和高级计算 研究卤素惰性气体货车德瓦耳斯分子和小 来推断势能的信息 表面。 作品是结构和动力的混合体 这些研究应该导致关于 化学反应的动力学途径以及 从气相到凝聚相的物理转变。 %%% 簇分子是在聚合过程中形成的中间物质。 气体分子凝结成液体的过程， 固体 团簇结构和性质的研究 有助于理解分子、生物和化学等多种多样的现象， 催化剂表面上的取向和流动性，以及 蛋白质折叠 这里所支持的工作研究了集群 形成越来越大的实体，以测试 理论模型的有效性，如使用对- 描述凝聚态物质相互作用的势能。