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A first-generation alkoxy radical
formed during the degradation of isoprene. Red atoms are oxygen,
grey atoms are hydrogen, and blue atoms are carbon.
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Identifying likely reactions
Theodore Dibble, Melissa A. Ferenac, Wei Deng, and Andrew J. Davis of
the State University of New York College of Environmental Science and
Forestry are using an Alliance supercomputer to find out which reactions
are most likely to occur by numerically simulating the range of reactions
for alkoxy radicals. The team expects to challenge old assumptions about
the mechanisms of atmospheric chemical reactions and the rates at which
they occur.
Dibble explains his enthusiasm about the potential of the
team's computational models to turn fundamental science into practical
applications, "What is so rewarding about this work is that we are able
to do fundamental chemistry that is also very relevant to understanding
the atmosphere and meets the needs of people using computers to model
the behavior of pollutants in the atmosphere. The project continually
produces results that are new and interesting both from an atmospheric
chemistry point of view and a physical chemistry point of view."
Dibble's team has used about 13,400 hours on the Alliance's
Hewlett-Packard Superdome cluster at the University of Kentucky.
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