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

University Of South Florida, Tampa FL

Investigators

Abstract

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.