Equilibrium and Dynamics of Many Body Systems: Near SurfaceHydrogen in Transition Metals

许多身体系统的平衡和动力学：过渡金属中的近地表氢

• 批准号: 9411000
• 负责人: Jimmie Doll
• 金额: $ 58.19万
• 依托单位: Brown University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-11-15 至 1998-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9411000&HistoricalAwards=false
• 关键词: Equilibrium; Dynamics; Many; Body; Systems

Jimmie Doll of Brown University and David Freeman of University of Rhode Island are supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of the dynamics of many body systems with specific applications to hydrogen in the near surface region of metals and metallic clusters. They seek to provide a theoretical interpretation of recently obtained depth-dependent experimental data on the spectroscopy and transport of hydrogen in metals. Using a combination of conventional classical molecular dynamics, diffusion Monte Carlo, protonic band calculations, and quantum transition state methods, they will obtain theoretical insights into these experimental observations. Hydrogen storage in metals and hydrogen embrittlement are important technological problems. The fundamental work of Doll and Freeman has a very good probability of providing significant theoretical insights into these phenomena.

布朗大学的吉米·多尔和罗德岛大学的大卫·弗里曼得到了理论和计算化学计划的资助，他们将对许多物体系统的动力学进行理论研究，并具体应用于金属和金属团簇近表面区域的氢。他们试图为最近获得的氢在金属中的光谱和传输的深度相关实验数据提供理论解释。结合使用传统的经典分子动力学、扩散蒙特卡罗、质子带计算和量子过渡态方法，他们将获得对这些实验观察的理论见解。金属中的储氢和氢脆是重要的技术问题。多尔和弗里曼的基础工作很有可能为这些现象提供重要的理论见解。