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Searching for New Crystal Structures Deem (Rice)

Searching for New Crystal Structures Deem (Rice). Searching for new 3-D zeolite crystal structures. Database of 3.4M+ structures created in 1 yr (150 total before).

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Searching for New Crystal Structures Deem (Rice)

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  1. Searching for New Crystal StructuresDeem (Rice) • Searching for new 3-D zeolite crystal structures. • Database of 3.4M+ structures created in 1 yr (150 total before). • “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. “This project could not have been accomplished in a one to three- year time frame without the TeraGrid.” • http://www.physorg.com/news85255507.html

  2. SC06-07 Education Programs • Over 200 educators involved in hands-on workshops during the last year at the K-12 and undergraduate levels • 11 regionally distributed week-long workshops this summer • Development of computational resources in multiple fields including Computer Science, Biology, Chemistry, Physics, Humanities, Arts and Social Science • Educational materials posted to National Science Digital Library (NSDL) for broad dissemination • Awards programs for faculty, teachers and students

  3. Screenshot from nanoHub Learning Module

  4. The Behavior of Clay at the Nanoscale Peter Coveney’s team used 80,000 TeraGrid hours along with U.K. National Grid Service and the EU DEISA grid via the Application Hosting Environment middleware. They run simulations of clay mineral materials (layered aluminosilicates) in system sizes of up to 10 million atoms. They have approached the realistic size of clay "platelets" and have shown material properties not accessible before. These materials have applications in nanocomposite materials, and the oil and gas industry, where clay-based shale damages and destroys drill bits. The simulations reveal undulations of clay sheets which were not expected or previously reported. The simulations make it possible to extract material properties to compare with and go beyond experimental data.

  5. Metallo-Beta-Lactamase Over the last two decades, bacterial resistance to antibiotics has become a serious problem. The most prevalent antibiotics are penicillin and its derivatives, a family called “beta-lactam” antibiotics, and because beta-lactams have been widely used over more than half a century, bacteria have evolved an enzyme that attacks and inactivates the beta-lactam structure. For one form of this enzyme, metallo-beta-lactamase (MbL), there is as yet no effective antibiotic, and MbLs pose a serious public-health threat. The research team of Michael Klein and Matteo Dal Peraro at the University of Pennsylvania used PSC’s Cray XT3 for intensive quantum-level simulations of MbL that uncovered previously unknown details of the enzyme mechanism and the transition states that occur during the enzyme reaction--vital information to help pharmaceutical researchers develop inhibitors for MbL.

  6. Rubik’s Cube Cooperman and Kunkle used computers at Teragrid (teragrid.org) and at Northeastern, part of the first node from a $200,000 grant Cooperman and colleagues received from the National Science Foundation in 2006 to obtain 20 terabytes of storage. Source: http://www.lockergnome.com/nexus/news/2007/05/31/northeastern-university-researchers-solve-rubiks-cube-in-26-moves/

  7. Old Galaxies & Young Stars • Image coming hopefully… The galaxy formation model was that small galaxies form first, then merge into larger galaxies which form later. But, recent observations show that large galaxies have older stars, while small galaxies have much younger stars, implying that smaller galaxies have formed more recently, contrary to the model. Greg Stinson, U Washington, and his team discovered that larger galaxies form later, but quickly use up their gas reserve producing stars. Smaller galaxies have a leaner ``burn rate'' and continue producing stars throughout cosmic time (at least 8 of the 13.7 billion year history of the Universe). The basis for this discovery is the unprecedented resolution allowed by the fast processors and low latency interconnect of the Cray XT3. The simulation scaled efficiently to 2048 processors, and was able to track the effect of supernovae explosions which regulate the star formation rate in the smaller galaxies.

  8. NOAA Hazardous Weather Testbed (HWT) The 2007 HWT Experiment assessed "ensemble" predictions of thunderstorms, including the "supercells" that spawn tornados. It is the first ensemble forecasts carried out at the spatial resolution at which storms occur. PSC modified job-scheduling software on the CRAY XT3 to implement auto-scheduling of forecast-model runs and related post-processing on a scheduled, real-time basis. The link was contributed by Cisco Systems in partnership with National LambdaRail. The forecast images show a forecast for weather on Wednesday April 25 at 1 am CDT (0600 UTC) produced on the night of April 23, 33 hours in advance of the forecast run. Steven Weiss, Science and Operations Officer of the NOAA Storm Prediction Center in Norman, Oklahoma, said “This is unique - both in terms of the forecast methodology and the enormous amount of computing. The technological logistics are nothing short of amazing."

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