Theory of Many Body Processes in Chemical Physics

化学物理中的许多身体过程理论

• 批准号: 9120206
• 负责人: William Reinhardt
• 金额: $ 42.75万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-03-15 至 1995-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9120206&HistoricalAwards=false
• 关键词: Theory; Many; Body; Processes; Chemical

The Theoretical and Computational Chemistry Program in the Chemistry Division is supporting continuation of a research program by Professor William Reinhardt at the University of Washington to investigate chaotic Hamiltonian systems, their phase space structures, and semi-classical quantization. New work is concentrating on the properties of water in inhomogeneous states, the surface melting of polar molecular solids, and the development of new methods for determination of entropies and free energies of solvated systems from trajectory and Monte Carlo simulation. In a second part of the research, a scalable, massively parallel computer is being constructed from 24 RS/6000 processors to provide computing speeds in the range of 200-300 Mflops. The system will be used to explorea variety of problems in theoretical chemistry and develop parallel codes and algorithms for their solution. %%% In surface melting, there is a very inhomogeneous environment at the surface boundary layer. Phase transitions in this environment are being studied from fundamental quantum and classical mechanical viewpoints using extensive Monte Carlo computations. A parallel processor computer is being constructed to meet the needs of theoretical chemistry for higher computing speeds than are available from the present generation of supercomputers.

化学系的理论和计算化学计划支持华盛顿大学威廉·莱因哈特教授继续研究混沌哈密顿系统、其相空间结构和半经典量子化。新的工作集中在非均相态的水的性质，极性分子固体的表面熔化，以及从轨迹和蒙特卡罗模拟确定溶剂化体系的熵和自由能的新方法。在研究的第二部分，一台可扩展的大规模并行计算机正在由24个RS/6000处理器组成，以提供200-300兆浮点运算的计算速度。该系统将用于探索理论化学中的各种问题，并开发解决这些问题的并行代码和算法。在表面熔融中，表面边界层存在非常不均匀的环境。在这种环境下的相变是用大量的蒙特卡罗计算从基本的量子和经典力学的观点来研究的。一台并行处理器计算机正在建造中，以满足理论化学对比当前一代超级计算机更快的计算速度的需求。