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Story tips from the Department of Energy's Oak Ridge National Laboratory, July 2011
Date:7/13/2011

ns in three years to demonstrate the prodigious scientific output of the world's fastest simulations exploring a continuum from chemistry to materials science. Many have graced the covers of prestigious journals and dealt with topics from production of hydrogen for clean energy to development of graphene nanoribbons for power delivery. "Our long-term goal is enabling the design of new generations of clean and sustainable technologies to produce, transmit, and store energy," said team leader Robert Harrison, a computational chemist at Oak Ridge National Laboratory and the University of Tennessee who directs the Joint Institute for Computational Sciences, a partnership between the two organizations. Through the Innovative and Novel Computational Impact on Theory and Experiment program, the researchers have been awarded more than 100 million processor hours since 2008. At the Oak Ridge Leadership Computing Facility, they calculate the electronic structures of large molecules and surfaces. The findings inform the development of processes, such as biomass conversion and fuel combustion, and products, such as batteries, fuel cells and capacitors. [Contact: Dawn Levy, (865) 576-6448; levyd@ornl.gov]

COMPUTATIONAL CHEMISTRY Converting biomass . . .

When converting corn into ethanol, a lot of lignin and cellulosic material is left over. We could get energy out of the remains and turn them into other useful chemicalsif only we had controllable, efficient processes. To improve those processes, computational chemist Ariana Beste and experimental chemist A.C. Buchanan, both of Oak Ridge National Laboratory, explore thermochemical degradation of plant materials. They study how molecular structures influence networks of chemical reactions. The rate of a reaction depends on the height of energy barriers along paths between reactants and products and the fraction of molecules with enough energy to hurdle those barriers. O
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Contact: Ron Walli
wallira@ornl.gov
865-576-0226
DOE/Oak Ridge National Laboratory
Source:Eurekalert

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