Keiji Morokuma didn't set out make a better plastic bag...or a toy shovel that wouldn't break under the load of a wet scoop of sand. But these and thousands of other polymer products have benefited from his years of study.
During the past three decades, this pioneer of computational chemistry has devised many of the research techniques now used routinely to identify the fleeting structures that form as molecules change from one form of matter to another. Exploiting the intermediary steps in a chemical reaction is behind a revolution in industry that is improving the quality and economy of polymer products.
"Chemists used to think only about the products they got from given reactants and not how things changed in the middle," says Morokuma, a chemistry professor at Emory University. "Once they knew the details of what was happening inbetween, they began to wonder how they could use this information to change the rate and course of a reaction. By controlling the reaction you control the product."
Thus far chemists have been limited to manipulating relatively simple reactions such as polymerization. Morokuma is opening reaction territory that has been inaccessible until now. Using a new technique on the SGI Origin2000 at NCSA and the IBM SP at the Maui High Performance Computing Center (MHPCC), he is mapping reactions tens to hundreds of times larger and more complex than those chemists now study. Both NCSA and the MHPCC are Partners for Advanced Computational Services.
The future of this technology isn't just in plastics -- it's nanomaterials, proteins, and even products for environmental remediation.
Access Online | Posted 11-2-1999
