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

有了这个奖项从主要研究仪器计划（MRI）和支持从化学研究仪器计划（CRIF）的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开展计算研究项目。利用编码成计算机程序的理论方法，他们将提供有关项目的见解，涉及能源转换，气体储存，传感器和催化新材料的开发，以及具有上级性能的新生物材料的开发。计算机集群也将成为坦帕大学、埃克德学院和新学院以及佛罗里达中部其他机构的学生和教师用于研究和教育活动的资源。 将在以下领域开展具体的研究调查：（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、电子和机械特性;（c）调查生物传感器、等离子体和计算催化;（d）使用二氧化钛催化剂分解水;（e）研究生物传感器、等离子体和计算催化。（e）从时间相关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。

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.