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Chemistry & Materials - An overview of NSF research
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Photo, caption follows:

A close-up of tissue engineering in action. This pinkish blob--a matrix of living cells growing inside a specially designed, porous biomaterial--is ready for implantation into broken or damaged bone. Once there, it could greatly aid the body’s natural process of repair and regeneration. The construct was created by mechanical and biomedical engineer Robert Guldberg and his team at the Georgia Institute of Technology.
Credit: Gary Meek

 

Creating Molecules and Materials by Design
One day, scientists hope, they will be able to sit down at their computers with a list of requirements—an easily tolerated drug that targets one specific cancer, say, or an auto panel that’s tough, light, cheap and completely recyclable—and design a substance that meets those requirements precisely.

Today’s reality is more prosaic; most useful compounds are still discovered by old-fashioned trial and error, guided by the researchers’ knowledge, experience and educated guesses. Nonetheless, that long-range vision of molecules and materials "by design" is a lot closer to fruition than it used to be, thanks to rapid progress in three areas—all of which are supported strongly by NSF.

First, scientists are getting a much better understanding of what’s actually going on inside materials, and in chemical reactions. Over the past quarter-century, for example, scientists have been using facilities such as the NSF-funded Cornell High Energy Synchrotron Source (CHESS) to probe the structures of molecules and materials with ultra-bright x-ray light. More recently, scientists have also begun to probe those structures with slow-moving, "cold" neutrons, which have found applications in fields ranging from drug design to corrosion detection in airplane wings. In 2003, in fact, NSF committed some $6.4 million to Indiana University to produce cold neutrons at a Low Energy Pulsed Neutron Source (LENS). (A much larger facility, the Department of Energy's billion-dollar Spallation Neutron Source, is scheduled for completion in 2006 at the Oak Ridge National Laboratory in Tennessee.) And in 1999, meanwhile, Caltech’s Ahmed Zewail won the Nobel Prize in chemistry for his pioneering, NSF-funded work with "femtosecond" lasers—in effect, ultra-fast strobe lights that allowed him to study the making and breaking of chemical bonds on timescales of a millionth of a nanosecond.

Second, chemists and materials scientists are making rapid progress in mathematical theories, computer simulations and data analysis. Much of their work builds on the theoretical and computational methods pioneered by John Pople of Northwestern University and Walter Kohn of the University of California, Santa Barbara, for which they shared the 1998 Nobel Prize in chemistry. But new concepts and approaches are being developed all the time. At Stanford University, for example, Vijay Pande and his group have made remarkable strides in simulating the folding (and mis-folding) of protein molecules through their Folding@home project, in which the calculations are parceled out across the Internet and processed on thousands of idle PCs running a special screen-saver program. And at MIT, Professor Gerbrand Ceder and research associate Dane Morgan are applying advanced data-mining techniques to predict the crystalline structure of proteins, alloys and other new materials.

And finally, since designing a compound does you no good unless you can also make it, researchers are pushing hard to develop new molecular building blocks that will help them do just that. Perhaps the most famous of these building blocks are the long, thin nanotubes and the spheroidal fullerene molecules, a.k.a. "buckyballs"—new forms of carbon that show great promise in applications ranging from drug delivery to light-emitting electronic materials for use in flat-screen televisions. But a wide variety of other molecular modules are being explored as well, notably by Jean Fréchet and his team at the University of California, Berkeley, and by Virgil Percec and his group at the University of Pennsylvania. And in the meantime, researchers are coming up with some remarkably innovative chemical synthesis techniques, such as those being developed by Krzysztof Matyjaszewski and his group at Carnegie Mellon University.

Creating New Kinds of Materials [Next]