Featured Research

from universities, journals, and other organizations

Physicists Use Supercomputers, Disused PCs To Catalog Mineral Designs

Date:
December 18, 2006
Source:
Rice University
Summary:
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 create a database containing more than 3.4 million atomic formulations of the porous silicate minerals. Zeolites -- there are 50-odd naturally occurring ones and about 180 synthetics -- are heavily used by chemical manufacturers.

A room's design helps define how people interact inside it, and it's much the same in the molecular world. The atomic layout of molecular spaces can provoke very different reactions from chemicals that meet there, in much the way that an intimate bistro and a bustling cafeteria might evoke different interactions among dinners.

One class of substances that chemists often tap for these spatially unique properties are zeolites, silicate minerals with a porous, Swiss-cheese-like structure. For decades, chemists have relied on zeolites to catalyze chemical reactions on an industrial scale. They are used to make everything from gasoline and asphalt to laundry detergent and aquarium filters.

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.

For more information about database, visit http://www.mwdeem.rice.edu/zefsaII/.


Story Source:

The above story is based on materials provided by Rice University. Note: Materials may be edited for content and length.


Cite This Page:

Rice University. "Physicists Use Supercomputers, Disused PCs To Catalog Mineral Designs." ScienceDaily. ScienceDaily, 18 December 2006. <www.sciencedaily.com/releases/2006/12/061213123737.htm>.
Rice University. (2006, December 18). Physicists Use Supercomputers, Disused PCs To Catalog Mineral Designs. ScienceDaily. Retrieved September 2, 2014 from www.sciencedaily.com/releases/2006/12/061213123737.htm
Rice University. "Physicists Use Supercomputers, Disused PCs To Catalog Mineral Designs." ScienceDaily. www.sciencedaily.com/releases/2006/12/061213123737.htm (accessed September 2, 2014).

Share This




More Computers & Math News

Tuesday, September 2, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Google's Self-Driving Car Still Has Many Flaws

Google's Self-Driving Car Still Has Many Flaws

Newsy (Sep. 1, 2014) You've seen a lot of Google's self-driving car, but that doesn't mean it's coming soon. A new report says the vehicle is nowhere near road ready. Video provided by Newsy
Powered by NewsLook.com
Apple's Rumored iWatch Could Cost $400

Apple's Rumored iWatch Could Cost $400

Newsy (Aug. 31, 2014) Apple is expected to charge a premium for its still-rumored wearable device. Video provided by Newsy
Powered by NewsLook.com
Amazon Chases Netflix And HBO With Five New Pilots

Amazon Chases Netflix And HBO With Five New Pilots

Newsy (Aug. 31, 2014) Amazon has released another batch of five pilots, allowing viewers to vote on which shows will get full seasons on the company's streaming service. Video provided by Newsy
Powered by NewsLook.com
Apple Wants Your iPhone To Become Your Wallet

Apple Wants Your iPhone To Become Your Wallet

Newsy (Aug. 31, 2014) Apple might soon announce a feature that would allow iPhones to act as a credit card when making payments in physical stores. Video provided by Newsy
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:

Breaking News:
from the past week

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile: iPhone Android Web
Follow: Facebook Twitter Google+
Subscribe: RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins