MRI: Acquisition of a Computer Cluster for Computational Materials Research and Education at the University of South Florida and Partnering Institutions in Tampa Bay

MRI：南佛罗里达大学和坦帕湾合作机构购买用于计算材料研究和教育的计算机集群

• 批准号: 1531590
• 负责人: Arjan Van Der Vaart
• 金额: $ 19.75万
• 依托单位: University of South Florida
• 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: 2015-08-15 至 2018-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1531590&HistoricalAwards=false
• 关键词: MRI; Acquisition; Computer; Cluster; Computational

With this award from the Major Research Instrumentation Program (MRI) and support from the Chemistry Research Instrumentation Program (CRIF) the University of South Florida will acquire a computer cluster. The acquisition will enable graduate and undergraduate students to undertake computational research projects. Using theoretical methods coded into computer programs, they will provide insight on projects involving the development of novel materials for energy conversion, gas storage, sensors and catalysis and the development of new biomaterials with superior properties. The computer cluster will be a resource also used by students and faculty for research and education activities at the University of Tampa, Eckerd College, and New College and by other institutions in central Florida. Specific research investigations to be undertaken will be in areas such as (a) modelling metal organic frameworks (MOFs) for capturing targeted gases to understand gas sorption mechanisms and dynamics; (b) designing novel materials and predicting their structural, electronic, and mechanical properties; (c) investigating biosensors, plasmonics and computational catalysis; (d) using titanium dioxide catalysts for splitting water; (e) calculating interface specific sum frequency vibrational spectroscopy (SFVS) spectra from time correlation functions and instantaneous normal modes; and many other projects.

在主要研究仪器计划(MRI)的这一奖项和化学研究仪器计划(CRIF)的支持下，南佛罗里达大学将获得一个计算机集群。此次收购将使研究生和本科生能够进行计算研究项目。使用编码到计算机程序中的理论方法，他们将提供涉及开发用于能量转换、气体存储、传感器和催化的新材料以及开发具有优异性能的新生物材料的项目的见解。计算机集群也将被坦帕大学、埃克德学院和新学院的学生和教职员工以及佛罗里达州中部的其他机构用于研究和教育活动。将在下列领域进行具体研究调查：(A)为捕获目标气体建立金属有机框架模型，以了解气体吸附机制和动力学；(B)设计新型材料并预测其结构、电子和机械性能；(C)研究生物传感器、等离子体学和计算机催化；(D)使用二氧化钛催化剂分解水；(E)根据时间关联函数和瞬时简正模式计算界面特定和频振动光谱；以及许多其他项目。