Using density functional theory, a quantum mechanical modeling method used in physics and chemistry to investigate the electronic structure of molecules, the researchers calculated the interactions of more than 200 atoms using Ranger. The simulations helped the group identify the presence of an intermediate chemical in the reaction and determined that it was in fact ketenylidene. The acetic acid-to-ketenylidene path combines dehydrogenation (oxidation) and the deoxygenation of the acetate, “which are crucial steps for biomass conversion into more valuable industrial chemicals,” the authors wrote.
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Breaking new ground for scientific computing, two teams of Department of Energy (DOE) scientists have for the first time exceeded a sustained performance level of 10 petaflops (quadrillion floating point operations per second) on the 
