Story tips from the Department of Energy's Oak Ridge National Laboratory, July 2011

(Press-News.org) To arrange for an interview with a researcher, please contact the Communications and External Relations staff member identified at the end of each tip. For more information on ORNL and its research and development activities, please refer to one of our Media Contacts. If you have a general media-related question or comment, you can send it to news@ornl.gov.

MATERIALS – Moving toward nanorobots . . .

Nanoscale robots that can flow through blood or repair complex electronics may yet be a possibility with the help of a new strategy developed at Oak Ridge National Laboratory. Although devices such as computer processors can effectively handle electrical signals at the length scale of 10 nanometers, achieving motion at the nanoscale has remained elusive. "If we want to conquer the nanoscale, we need efficient ways to convert electrical signals to mechanical signals on comparable length scales," said ORNL's Sergei Kalinin, co-author of a paper published in Nano Letters. The paper outlines an approach for nanoscale motion that takes advantage of the metal insulator transition in vanadium dioxide. In the work led by ORNL's Alexander Tselev, the researchers elicited mechanical motion in their system by applying current to vanadium dioxide nanowires to observe the interplay between current flow, phase transformations and mechanical motion. [Contact: Morgan McCorkle; 865-574-7308; mccorkleml@ornl.gov]

ENERGY – Boost for industry . . .

Eliminating barriers to energy efficiency of U.S. industry is the focus of a new report commissioned by the Department of Energy and performed by Georgia Institute of Technology and Oak Ridge National Laboratory. As the consumer of about one-third of the nation's energy, the industrial sector presents a significant opportunity to save energy, according to the report, "Making Industry Part of the Climate Solution." The team, led by Marilyn Brown of Georgia Tech, evaluated seven federal policy options designed to promote industry energy efficiency and looked specifically at benefit-to-cost metrics as well as air pollution and other benefits. The researchers found that each of the policy options is feasible and applicable and could provide incentives for industry to become more efficient, thereby improving competitiveness in the global marketplace. The 299-page report is available at http://www.ornl.gov/sci/ees/etsd/btric/pdfs/Making%20Industry%20Part%20of%20Climate%20Solution_6-7-11.pdf. [Contact: Ron Walli, (865) 576-0226; wallira@ornl.gov]

MATERIALS – New band magnetism . . .

Rare earth elements vital to electric and hybrid vehicles and numerous other energy technologies could one day be replaced at least in part by compounds of heavy transition elements, a team of researchers has discovered. This finding goes against conventional wisdom that high performance magnets require rare earth elements mixed with "first row" light transition elements. "We found that two second row compounds have extraordinary unanticipated high magnetic ordering temperatures, in one case in excess of 750 degrees Celsius, based solely on heavy second row transition element technetium," said co-author David Singh of Oak Ridge National Laboratory. Theoretical work done at ORNL explains this as band magnetism. These findings have been published in Physical Review Letters and the Journal of the American Chemical Society. [Contact: Ron Walli, (865) 576-0226; wallira@ornl.gov]

CHEMISTRY – Clean energy production . . .

Enterprises from energy production to environmental cleanup depend on chemistry. A multi-institutional team has generated 70 publications 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 chemicals—if 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. One chemical reaction may lead to half a dozen products. Favoring a path that results in a specific product may necessitate understanding a hundred reaction paths. Petascale simulations on ORNL's Jaguar supercomputer can quickly calculate the proportion of molecules with the requisites for a specific reaction—a herculean statistical challenge. Calculating which bonds between atoms in a molecule have the lowest energies, for example, reveals the optimal shape for a molecule to assume. That knowledge can speed design of processes faster than do trial and error or expert insight. [Contact: Dawn Levy, (865) 576-6448; levyd@ornl.gov]

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