MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas

MRI：为北德克萨斯大学计算化学项目购买计算机集群

• 批准号: 1531468
• 负责人: Thomas Cundari
• 金额: $ 40万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-08-01 至 2018-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1531468&HistoricalAwards=false
• 关键词: MRI; Acquisition; Computer; Cluster; Computational

With this award from the Major Research Instrumentation (MRI) Program and the Chemistry Research Instrumentation and Facilities (CRIF) Program the University of North Texas will acquire a computer cluster with central processing and graphical processing units (CPU and GPU). The acquisition will enable graduate and undergraduate students to perform computational chemistry research projects. Using existing computer code and improvements to be developed, the students and researchers will provide insight about the properties of chemical compounds and materials. Reactions and properties, in collaboration with experimentalists, will be analyzed, explained or predicted. The computer cluster will be a central resource in the Center for Advanced Scientific Computing and Modeling (CASCaM). This center places significant emphasis on research training from beginning to advanced workshops, or via one-on-one consultation including outreach to undergraduate institutions and high school students.CASCaM research spans a wide range of chemical topics including inorganic, organometallic and biological catalysis, materials and biomaterials chemistry, atmospheric chemistry, surface/molecule interactions, and methodology development, to name but a few. Particular areas to be investigated include: (a) modelling of nanostructures; (b) developing high accuracy theories for heavy element chemistry; (c) studying the role of negative cooperativity in the enzyme human glutathione synthetase; (d) correlating structure and properties for bioactive glasses; (e) investigating the role of biradicals in organic reactions; (f) studying iodine chemistry in the marine boundary layer and its relevance to ozone depletion; and (g) studying the chemistry of organometallic clusters relevant to catalysis.

凭借主要研究仪器（MRI）计划和化学研究仪器和设施（CRIF）计划的这一奖项，北德克萨斯大学将获得一个具有中央处理和图形处理单元（CPU和GPU）的计算机集群。 此次收购将使研究生和本科生能够执行计算化学研究项目。使用现有的计算机代码和改进开发，学生和研究人员将提供有关化合物和材料的特性的见解。 反应和性质，在实验学家的合作，将被分析，解释或预测。 计算机集群将成为高级科学计算和建模中心（CASCaM）的中心资源。 CASCaM的研究范围广泛，包括无机、有机金属和生物催化、材料和生物材料化学、大气化学、表面/分子相互作用和方法学发展等。 具体的研究领域包括：（a）纳米结构模型;（B）为重元素化学发展高精度理论;（c）研究负协同性在人体谷胱甘肽合成酶中的作用;（d）生物活性玻璃的结构和性质之间的关联;（e）研究双自由基在有机反应中的作用;（f）生物活性玻璃的结构和性质之间的关联;（g）生物活性玻璃的结构和性质之间的关联。（f）研究海洋边界层中的碘化学及其与臭氧消耗的关系;（g）研究与催化作用有关的有机金属簇的化学。