iSGTW Feature - An Immense Database of Indispensable Materials

Feature: An Immense Database of Indispensable Materials

Example of a zeolite crystal.

Without zeolites your car wouldn't run; every molecule of gasoline burned in your car was refined using these crystalline microporous materials. Gas prices what they are, you might have a love-hate relationship with your car, but consider this: 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, researchers would greatly benefit from a database of hypothetical zeolite structures. This database would show designers of industrial applications and chemicals possible zeolites that are thermodynamically accessible, and that might hold promising structural and functional properties.

Michael Deem and David Earl from Rice University in Houston are using the TeraGrid to populate such a database. The size of their task is dauntingÂ-more than 2.5 million novel structures are expected to be in this database, and each structure has to be individually derived from a computer simulation for it to be feasible. Today, fewer than 200 framework zeolite structures are known.

An expanding and shrinking Condor pool over a 48-hour period used for executing the simulations needed to generate zeolite structures. MyCluster was used to aggregate resources across multiple sites on the TeraGrid to create this virtual cluster.

Because of the size of this scientific challenge, no single computational resource can satisfy the teamÂ's requirements in terms of computational throughput. Deem and Earl turned to the TeraGrid because, in aggregate, it puts more than 150 teraflops of computing resources at their disposal.

Computational experts from the Texas Advanced Computing Center and the Rosen Center for Advanced Computing at Purdue University are helping the scientists run their computer simulations on multiple TeraGrid systems, including systems at TACC, Purdue, Argonne National Laboratory, National Center for Supercomputing Applications and San Diego Supercomputing Center.

At TACC, using tools like MyCluster, they are harnessing the distributed, heterogeneous resources available on the TeraGrid network into a single virtual environment for the management and execution of their simulation runs. At Purdue, the application is being used within a Condor pool of more than 1,200 computers using standard Linux tools for job management.

To date, the team has used the TeraGrid facility to generate more than two million unique zeolite structures.

Â"This project could not have been accomplished in a one- to three-year time frame without the TeraGrid,Â" Deem says. Â"Currently, weÂ're working with a major oil company to look at the structures in hopes of finding new catalysts for chemical and petrochemical applications.Â"

Learn more at the International Zeolite Association Web site, or visit Michael DeemÂ's zeolite database.

This article was first published under the title Â"Industry DarlingsÂ" as a 2006 Science Highlight on the TeraGrid Web site.

-Faith Singer-Villalobos, iSGTW Contributing Editor
Texas Advanced Computing Center and TeraGrid External Relations