Acquisition of a Computer Cluster for Molecular and Materials Simulations

获取用于分子和材料模拟的计算机集群

• 批准号: 0421024
• 负责人: Kenneth Jordan
• 金额: $ 42万
• 依托单位: University of Pittsburgh
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2007-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0421024&HistoricalAwards=false
• 关键词: Acquisition; Computer; Cluster; Molecular; Materials

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at the University of Pittsburgh will acquire a computer cluster for molecular and materials simulations. This equipment will enhance research in a number of areas including a) modeling of proton and electron localization in water clusters; b) electron transport through molecular "wires"; c) ion transport through biological channels; d) design of composite thin films with desired mechanical and optical properties; e) modeling of particulate transport; and f) design of novel membranes for carbon dioxide and hydrogen separation. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.

在主要研究仪器（MRI）项目的支持下，匹兹堡大学化学系将获得一个用于分子和材料模拟的计算机集群。该设备将加强许多领域的研究，包括a)水团簇中质子和电子定位的建模；B)电子通过分子“线”传递；C)离子通过生物通道传递；D)设计具有理想机械和光学性能的复合薄膜；E)颗粒输运模拟；f)设计用于二氧化碳和氢气分离的新型膜。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用的研究。这些研究将对包括生物化学和材料科学在内的许多领域产生重大影响。