Stong nanotubes discovered in supercomputer simulation

San Diego 17 September 2001 A team of researchers lead by Vincent Crespi, the Downsborough Associate Professor of Physics at Penn State University, has used supercomputer simulations to discover carbon fibers with mechanical strength comparable to that of diamond.

In a paper published in today's Physical Review Letters, Crespi, graduate student Dragan Stojkovic, and recent Ph.D. graduate Peihong Zhang report that they discovered incredibly strong and stiff carbon tubes about 0.4 nanometers in diameter. The so-called nanotubes could theoretically be made from simple starting materials.

Using supercomputers at the San Diego Supercomputer Center (SDSC), the University of Michigan, and the University of Texas, Crespi's team simulated the electronic states and total energies of various carbon molecules. This computationally intensive approach to chemistry research at colleges and universities has been made possible with supercomputers provided by the National Science Foundation under its National Partnership for Advanced Computational Infrastructure (NPACI). SDSC, which is on the campus of the University of California, San Diego, is the leading-edge site for NPACI.

The nanotube discovery by Crespi's team was made serendipitously while its members were studying unrelated features of carbon compounds. "This is one of those sideways inspirations that comes when you're looking at one thing and you suddenly realize it has a different application," said Crespi. He immediately adjusted the focus of his simulations. "Actually, I was motivated to make this strong nanotube the moment I realized it could be done."

Commercially available "carbon fiber" is 6 to 10 micrometers thick, or one-fifth the thickness of a human hair, and made of carbon-containing polymers. It is used to make items ranging from golf clubs and tennis rackets to bicycle frames and racing yachts. While this type of carbon fiber is weaker than carbon nanotubes, it is easy to produce in large quantities. Manufacturers weave it into sheets, bars, tubes, and other shapes -- often in several overlapping layers to increase their strength. Binders such as epoxy resins are often applied to the sheets to connect the fibers to one another for additional strength.

Carbon nanotubes are 10,000 times thinner than commercial carbon fiber. Researchers make them using chemical vapor deposition, a standardized industrial technology in which simple ingredients self assemble. Crespi said vapor deposition also would most likely be used to make the much stronger version of nanotube that his group discovered.


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