Dr. Roderick Macrae, an assistant professor of chemistry at Marian College, recently received funding for an original research proposal from the TeraGrid Research Project of the National Science Foundation.
Dr. Macrae’s project, “Hydrogen Atom Isotopes in Complex Materials,” proposes to use density functional theory calculations to study the energetics and properties of hydrogen atoms trapped inside the internal cages of zeolites. Zeolites are clay-like minerals with important catalytic properties. Density functional theory calculates the energies and other properties of molecules by solving the Kohn-Sahm equations; these calculations often require the use of high-performance computer facilities.
To perform these calculations, Dr. Macrae’s grant will allow him to access the TeraGrid, a high-performance computer network distributed over 11 partner sites including Indiana University, the Louisiana Optical Network Initiative, Oak Ridge National Laboratory, National Center for Atmospheric Research, the National Center for Supercomputing Applications, the National Institute for Computational Sciences, Pittsburgh Supercomputing Center, Purdue University, San Diego Supercomputer Center, Texas Advanced Computing Center, and University of Chicago/Argonne National Laboratory. The TeraGrid is the world's largest, most comprehensive distributed cyber infrastructure for open scientific research.