Speeding Up Nano-Discovery: UT Chemist Graeme Henkelman uses Ranger to test a system of nanotech prediction

"Lately, there’s been a lot of excitement about nanotechnology,” Graeme Henkelman, professor of chemistry at The University of Texas at Austin, said, with characteristic earnestness. “People have realized that as you make things small, particularly on the nanoscale, there are some properties that come out that are completely different than the bulk materials.”

A transistor that worked well at ten nanometers will display odd quantum effects or heat up immensely at two nanometers. And a classically inert material like gold, when reduced, will suddenly become highly reactive.

“You see very different chemical properties, and then you think, what are the other things that you could make small? If we could understand the nature of these materials, perhaps we could design them.”

Since the first discoveries in nanoscale materials science a decade ago, furious experimentation has led to hundreds of amazing discoveries, from flash memory cards to dirt-repelling pants.

But the knowledge has been piecemeal. Henkelman wondered if there might be a way to predict in advance — using the simulating power of emerging petascale supercomputers — how new materials, constructed one atom at a time, might perform.

With that goal in mind, he has pursued the development of a method to simulate nanoscale systems two to three nanometers across (or approximately 200-300 atoms in size) to predict how these nanoscale materials will behave.