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Gases from grasses
Date:12/4/2012

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.

For Tang, the results proved the increasing usefulness of computer simulations to support physical experiment and to suggest new, more specific chemical reaction paths.

"I wouldn't have imagined calculating such a system five or 10 years ago," Tang said. "We didn't have the computing resources."

According to Jose Rodriguez from Brookhaven National Laboratory, the use of computational simulations in studies of surface catalysis is leading to new levels of understanding.

"[These are] excellent theoretical studies that help to understand the details for the mechanism of CO oxidation on Au/TiO2 surfaces," he said.

By generating gases from grasses and improving the capacity of fuel cells to separate hydrogen and oxygen, new catalysts are expected to alter fundamental energy-generating processes, promising cheaper and more sustainable fuels.

"Right now we're just trying to understand the principle of the catalysis," Tang said. "Hopefully, this will help other people when they try to choose a catalyst for certain reactions."


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Contact: Faith Singer-Villalobos
faithsinger@austin.rr.com
512-232-5771
University of Texas at Austin, Texas Advanced Computing Center
Source:Eurekalert  

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