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Software to accelerate nanotechnology

Corporations, universities and the government are seeking to accelerate the development of nanotechnology software, or programmes to create and enhance devices with features on the molecular scale, reports UPI.
PTI | By Indo-Asian News Service, New York
PUBLISHED ON JAN 21, 2005 08:55 PM IST

Corporations, universities and the government are seeking to accelerate the development of nanotechnology software, or programmes to create and enhance devices with features on the molecular scale, reports UPI.

"The kind of materials that could be explored at this scale mostly have not been explored experimentally," said Scott Kahn, chief science officer at Accelrys, a leader in modelling and simulation programmes for nanotechnology.

"This software is a way to explore this vast space of possibility in a directed way, so later experimentation can be focused in a way likely to have a payoff."

The potential benefits of nanotechnology software are dramatic for both research and development.

"It could reduce the development time by half," said Gerhard Klimeck, technical director of the Network for Computational Nanotechnology in West Lafayette, Indiana.

In addition, these programmes can save millions, leading to a return on investment of $3 to $9 for every dollar spent, according to analyses by IDC, an information technology research firm in Framingham, Massachusetts.

The software takes known mechanical, thermal, electrical, chemical, optical and magnetic properties of atoms and molecules and runs a gamut of calculations to simulate how they should behave on the level of nanometres, or billionths of a meter.

In this way, scientists can run thousands of virtual experiments to see which of them might work best in the real world, instead of wasting time and resources pursuing dead ends.

The software can also help optimise devices and manufacturing techniques, for example, to improve battery life or lead to less hazardous materials, either required at outset or generated as by-products.

It could discover unexpected avenues otherwise left unexplored or rescue projects by pointing out hidden flaws, IDC analysts noted.

"At the nanometre scale, you can't always break things apart in the lab and analyse them experimentally," Klimeck said.

"You don't always have access to engineering quantities of what you want to look at, and software helps you handle that," Kahn added.

A week ago, Accelrys launched a consortium to develop nanotechnology software for the commercial realm.

The group includes industry giants Corning Inc. and Fujitsu, as well as Imperial College in London and Uppsala University in Sweden.

"The state of the art right now in terms of computation can quite accurately simulate molecular systems smaller than the nanoscale," Kahn said, noting that other methods work very effectively on the microscale, at the order of millionths of a metre.

"What is missing, and what we've tried to build a consortium around, is for applications at the nanoscale for the engineer, who doesn't want to look at the molecular characteristics, but at those bits of information they can use, like their current requirements, electrical resistance (or) amount of heat given off."

Accelrys expects the new consortium to grow to include between 20 and 40 companies. The resulting software will scale up programmes that already exist to model tens of thousands of atoms.

Consortium members will receive early access to new tools, with versions of these programmes available as commercial products some 12 to 18 months later.

"We are excited about both the potential increase in the efficiency and effectiveness of our own R&D efforts, as well as the opportunity to fulfil the promise of enhanced rational design software tools," said David Morris, vice president of research and development at Corning.

New data that appear from real-world nanoscience experiments will get fed into the programmes to refine the software.

"After the consortium proves successful, it will naturally disband after everyone has tools and expertise," Kahn said.

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