Could grass clippings be used to produce fuel for our cars and furnaces? TACC supercomputing resources have helped enable new science at the University of Virginia around biofuel reactions.
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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