Faculty Interaction

Michael Deem, Rice University, and
David Earl, University of Pittsburgh,

Brief Project Description:

Without zeolites, the big-brains of this world would have to come up with new ways to produce everything from medical-grade oxygen to laundry detergent to asphalt. Because zeolites are so important to industry, and because new ones with novel properties are in constant demand, Michael Deem of Rice University and David Earl of the University of Pittsburgh are using TeraGrid resources to populate a database of hypothetical zeolite structures. By studying these structures, scientists might find ones that are more efficient, either in terms of energy inputs or in waste byproducts. Their database would show designers of industrial applications and chemicals possible zeolites that are thermodynamically accessible, and that might hold promising structural and functional properties. Today, fewer than 200 framework zeolite structures are known.

Dr. Phil Cheeseman at RCAC has been working with Dr. Deem. He has significantly improved the efficiency of Dr. Deem's original program, enabling high throughput computation for Dr. Deem's investigation. Running massive number of jobs on the RCAC Condor pool (more than 4500 CPUs), Dr. Deem has used 2 million CPU hours in 2006 and identified more 1.2 million potential zeolite structures. His zeolite database contained 3.4 million structures in early December 2006, and it is still growing.

See also the Teragrid reference

Examples of potential zeolite structure: