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.
New NASA study improves search for habitable worlds
20.10.2017 | NASA/Goddard Space Flight Center
Physics boosts artificial intelligence methods
19.10.2017 | California Institute of Technology
University of Maryland researchers contribute to historic detection of gravitational waves and light created by event
On August 17, 2017, at 12:41:04 UTC, scientists made the first direct observation of a merger between two neutron stars--the dense, collapsed cores that remain...
Seven new papers describe the first-ever detection of light from a gravitational wave source. The event, caused by two neutron stars colliding and merging together, was dubbed GW170817 because it sent ripples through space-time that reached Earth on 2017 August 17. Around the world, hundreds of excited astronomers mobilized quickly and were able to observe the event using numerous telescopes, providing a wealth of new data.
Previous detections of gravitational waves have all involved the merger of two black holes, a feat that won the 2017 Nobel Prize in Physics earlier this month....
Material defects in end products can quickly result in failures in many areas of industry, and have a massive impact on the safe use of their products. This is why, in the field of quality assurance, intelligent, nondestructive sensor systems play a key role. They allow testing components and parts in a rapid and cost-efficient manner without destroying the actual product or changing its surface. Experts from the Fraunhofer IZFP in Saarbrücken will be presenting two exhibits at the Blechexpo in Stuttgart from 7–10 November 2017 that allow fast, reliable, and automated characterization of materials and detection of defects (Hall 5, Booth 5306).
When quality testing uses time-consuming destructive test methods, it can result in enormous costs due to damaging or destroying the products. And given that...
Using a new cooling technique MPQ scientists succeed at observing collisions in a dense beam of cold and slow dipolar molecules.
How do chemical reactions proceed at extremely low temperatures? The answer requires the investigation of molecular samples that are cold, dense, and slow at...
Scientists from the Max Planck Institute of Quantum Optics, using high precision laser spectroscopy of atomic hydrogen, confirm the surprisingly small value of the proton radius determined from muonic hydrogen.
It was one of the breakthroughs of the year 2010: Laser spectroscopy of muonic hydrogen resulted in a value for the proton charge radius that was significantly...
17.10.2017 | Event News
10.10.2017 | Event News
10.10.2017 | Event News
20.10.2017 | Information Technology
20.10.2017 | Materials Sciences
20.10.2017 | Interdisciplinary Research