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

在主要研究仪器项目（MRI）和化学研究仪器项目（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。通过将理论方法编码到计算机程序中，他们将为涉及开发用于能量转换、气体储存、传感器和催化的新材料以及开发具有优越性能的新生物材料的项目提供见解。坦帕大学、埃克德学院、新学院和佛罗里达州中部其他机构的学生和教师也将使用该计算机集群进行研究和教育活动。具体的研究调查将在以下领域进行：(a)模拟金属有机框架（MOFs）以捕获目标气体，以了解气体吸附机制和动力学；(b)设计新材料并预测其结构、电子和机械性能；(c)研究生物传感器、等离子体和计算催化；(d)采用二氧化钛催化剂裂解水；(e)从时间相关函数和瞬时正态模态计算界面比和频率振动谱（SFVS）；还有很多其他的项目。

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.