CHEMISTRY
Joel Miller
Thanh N. Truong
Peter J. Stang
MATHEMATICS
Graeme W. Milton
Jim Carlson
PHYSICS
Charles Jui
Charles Jui
Craig Taylor
Valy Vardeny
Valy Vardeny
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Tools Devised By Chemists May lead to Less Air Pollution
By Mark Saal
University of Utah News Service
A group of University of Utah researchers has developed a computational tool that, among other things, may one day pave the way for cleaner-burning automobiles.
Associate chemistry professor Thanh N. Truong and two of his students have created computer software that can model molecular reactions in zeolites at a much higher resolution than was possible in the past. They're presenting their findings this week at the American Chemical Society National Meeting in Anaheim.
Zeolites are micro-porous materials -- like tiny sponges with microscopic holes and pockets. Each of these pockets can serve as a center to react with larger molecules, breaking them down into smaller ones.
For example, one of the uses now being pursued for zeolites is a new type of catalytic converter. Used in automobiles exhaust systems, zeolites would take smog-producing nitrous oxide emissions, break them down and then
reform them into nitrogen, oxygen and water. Unfortunately, one of the
current stumbling blocks to this new catalytic converter is that the
zeolite reaction also produces small amounts of unwanted organic gases.
Using this new modeling tool, researchers can obtain more detailed information -- at the molecular level -- of the interactions between zeolites and nitrous oxides, carbon monoxide, carbon dioxide and unburned fuel. They may be able to pinpoint how these unwanted byproducts are produced and
redesign the zeolites to eliminate them.
"The idea is to learn how the zeolite works," Truong says. "If we know how it works, we may be able to modify it to our advantage."
This tool developed by the U. chemists may be used to study other environmental problems as well, such as how hazardous chemical wastes are
absorbed through the soil and diffuse to ground water. It also may be used
to model how drugs interact with biological systems.
"Molecular modeling for drug design has made a huge impact on
pharmaceuticals, particularly in drug design; it's now moving over into
engineering," Truong says.
As computers get faster, researchers are able to create more realistic models of molecules, and to look at their interactions in more complex
systems. In situations where experiments are expensive, time-consuming or
too difficult to be carried out, computer modeling can provide a viable
alternative to provide needed information. Scientists also often use
computer modeling as a cost effective way to guide experiments toward
desired objectives.
"It's revolutionizing the way we do chemistry," Truong says.
The Truong group paper, "Molecular Modeling of Reactions in Zeolites," was co-authored by graduate student James Vollmer and post-doctoral student Eugene V. Stefanovich.
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