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Old 03-15-12, 05:10 AM   #1
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Post TACC Supercomputers Used to Explore Chemical Bonds

<img title="Cl- + CH3I- -> ClCH3 + I- SN2 Reaction Dynamics: This study is part of a research collaboration with The Roland Wester research group, University of Freiburg, Germany. Both direct [left] and indirect [right] reaction mechanisms are observed in the trajectories. The direct reaction occurs via the traditional SN2 mechanism with Cl- colliding backside with direct displacement of I- . The indirect reaction occurs via a CH3 rotation, roundabout mechanism in which Cl- strikes the CH3-moiety causing it to rotate around the I-atom and Cl- displacing I- after one CH3 revolution with the backside of the CH3-moiety positioned next to Cl-." src="" alt="" width="200" height="133">A Texas Tech researcher is using TACC supercomputers to explore chemical reactions at the atomic level. Empowered with the computation might of Lonestar, Ranger, and Kracken, Dr. William Hase is now able to examine the dynamics of individual molecules when they collide.
For molecules to react, they need specific types of geometries, specific types of energies, and certain types of motion,' Hase explained. 'Reactions are often not random. They're very specific in terms of what's going to react.'

Hase's work spawned recent articles in Nature Chemistry, the Journal of Physical Chemistry, the Journal of Chemical Physics, and the Journal of the American Chemical Society (JACS). Read the Full Story.

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