|
So useful are zeolites that scientists have sought
for decades to improve upon Mother Nature's ability to make them. In
the past 50 years, the catalog of naturally occurring zeolites - there
are about 50 of them - has been bolstered to approximately 180 with
the addition of synthetic varieties, minerals whose architecture was
found to be, much like a building's, suitable for a particular purpose.
Today, Rice University physicist Michael Deem is
taking zeolite design into the 21st Century, using a combination of
supercomputers at the University of Texas at Austin and disused
computing cycles from more than 4,300 idling desktop PCs at Purdue
University to painstakingly calculate many conceivable atomic
formulations for zeolites.
Deem's zeolite database contained 3.4 million
structures in early December, and it's still growing. By studying the
catalog, scientists might find structures that are more efficient,
either in terms of energy inputs or in waste byproducts.
"We're working with a major oil company to look at
the structures in hopes of finding new catalysts for chemical and
petrochemical applications," said Deem, the John W. Cox Professor in
Biochemical and Genetic Engineering and professor of physics and
astronomy.
In the current project, Deem and former
postdoctoral researcher David Earl, now an assistant professor of
chemistry at the University of Pittsburgh, worked with experts from
the UT's Texas Advanced Computing Center and Purdue's Rosen Center for
Advanced Computing to run computer simulations on multiple TeraGrid
supercomputing systems, including systems at TACC, Purdue, Argonne
National Labs, National Center for Supercomputing Applications and San
Diego Supercomputing Center. The NSF-funded TeraGrid is the world's
largest, most comprehensive distributed cyberinfrastructure for open
scientific research.
Deem and Earl were able to harness the distributed,
heterogeneous computing resources on the TeraGrid network into a
single virtual environment for their simulations.
"This project could not have been accomplished in a
one- to three-year time frame without the TeraGrid," Deem said. |
