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

ne 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 reactiona 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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Contact: Ron Walli
wallira@ornl.gov
865-576-0226
DOE/Oak Ridge National Laboratory
Source:Eurekalert

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