CBEN researchers plan to use the supercomputer to find new ways to use nanomaterials to treat and diagnose disease and to clean pollutants from the environment.

Through a Shared University Research (SUR) award from IBM, CBEN has received a high-performance computing system, the IBM eServer p690. The new supercomputer has doubled CBEN's existing computing capacity, providing CBEN researchers with the intense computing power needed to solve incredibly complex mathematical questions relating to molecular structure.

"The unique properties of carbon nanotubes will make them useful in more ways than anyone can imagine, but many applications require a detailed understanding of the mechanical, structural and electronic properties of nanotubes," said Richard Smalley, university professor and founding director of CBEN.

"Through its generosity, IBM is supplying CBEN researchers with the powerful computers needed to tackle these complex quantum mysteries."

The IBM eServer p690 is based on IBM's next-generation POWER4 microprocessor, a system on a chip containing two one-gigahertz-plus processors. The p690 system also features self-healing technologies that can help provide uninterrupted operation, even through major power outages and system failures.

Funded by the National Science Foundation, CBEN is the only academic research center in the world that is dedicated to studying the interaction between nanomaterials and living organisms and ecosystems.

Carbon nanotubes are single molecules of carbon that can contain millions of atoms arranged in hollow cylinders. These tubes are just one-billionth of a meter in diameter but can stretch a millimeter or more in length. That's analogous to a 15-mile-long garden hose.

Calculations on the IBM eServer p690 are showing that even small imperfections in the tubes can drastically affect their mechanical and electrical properties.

"What happens when you remove a couple of atoms out of every 1,000?" asks Gustavo Scuseria, Welch Professor of Chemistry. "What we're finding is that there are dramatic differences -- greater than anything we had expected."

Part of the reason that nanotubes behave so differently than theorists have envisioned is they are so small. At the nanometer scale, the strange and counterintuitive forces of quantum mechanics play a critical part in determining electric conductance properties.

With larger wires and circuits -- even the transistors on today's smallest microchips -- quantum effects play a negligible role, meaning engineers can ignore them altogether.

To find out exactly how the nanotubes will behave, Scuseria's research team uses supercomputers to calculate precisely what happens as individual electrons and photons interact with carbon atoms in a nanotube.

Even the eServer p690, which can perform hundreds of millions of calculations per second, takes up to a week to solve the equations describing a section of nanotube containing a few thousand atoms.

When complete, IBM expects this research will result in the development of linear scaling theories and algorithms that will represent a major step forward in theoretical molecular and biomolecular science.

Subsequently, chemical scientific software applications will be modified to incorporate these new algorithms, and IBM plans to take the lead in incorporating this knowledge into its technology and products.

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