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

布朗大学的吉米·多尔和罗德岛大学的大卫·弗里曼 岛屿的支持，从理论和计算的赠款 化学计划进行理论研究的动力学的许多 在近表面氢的特殊应用的身体系统 金属和金属簇的区域。 他们试图提供一个 最近获得的深度依赖的理论解释 氢的光谱和运输的实验数据， 金属. 使用传统的经典分子 动力学，扩散蒙特卡罗，质子带计算，量子 过渡态方法，他们将获得理论见解， 这些实验观察。 金属中的储氢和氢脆是重要的 技术问题。 多尔和弗里曼的基本工作有一个 很有可能提供重要的理论见解， 这些现象。

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.