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Nano World: Software To Speed Nanotech

Surface of the drug Chloramphenicol-3-Palmitate showing interactions with water molecules. Modeling of such systems using Accelrys' software for crystallization and additives. Credits: Accelrys.
by Charles Choi
New York (UPI) Dec 03, 2004
New consortia of corporations, universities and federal agencies are seeking to accelerate the development in the wide-open field of nanotechnology software - programs to create and enhance devices with features on the molecular scale.

The kinds of materials that could be explored at this scale mostly have not been explored experimentally, Scott Kahn, chief science officer at Accelrys, a leader in modeling and simulation programs for nanotechnology, told UPI's Nano World.

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, Ind.

In addition, these programs 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, Mass.

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 nanometers, 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 also can help optimize devices and manufacturing techniques, for example, to improve battery life or lead to less hazardous materials, either required at outset or generated as byproducts.

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

At the nanometer scale, you can't always break things apart in the lab and analyze them experimentally, Klimeck told Nano World.

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 meter.

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 programs that already exist to model tens of thousands of atoms. Consortium members will receive early access to new tools, with versions of these programs available as commercial products some 12 to 18 months afterward.

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 fulfill 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 programs to refine the software.

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

The Network for Computational Nanotechnology, sponsored by the National Science Foundation, is another consortium devoted to nanotechnology software, but with an eye towards open-source products.

Nanotechnology is a broad area encompassing many fields, and not that many tools exist, even where it is most well-established right now, with electronics design, Klimeck said. It's a wide-open field right now, and our philosophy is to build tools for use freely by the entire community.

Nanotechnology software still is fighting hard for acceptance, however.

If you talk with someone in the field in their 40s and 50s, you will often find an unbelievable amount of skepticism, Kahn said. With more experience with computation, software exploration can be more appropriately done.

Klimeck noted that traditionally, software has played the role of tweaking and optimizing. I think in the future, nanotechnology software will discover and enable.

The key to increasing the use of nanotechnology is improving its usability, so that non-experts can run it, he said, adding, for instance, you can drive a car, but you don't need to know how the ignition system works. It's the same with nanotechnology software right now.

Actual experiments will always prove absolutely necessary to validate computational results, Kahn said.

You execute computations to sort through all the experiments that might be most interesting and run experiments to confirm and enrich, he explained.

In the future, nanotechnology software may enable catalogs for engineers with parts that have both real and virtual possibilities in them, Kahn said. If an engineer wanted a part that could do 'X-Y-Z' in the virtual catalog, we could try building it. But right now that's not the way an engineer can explore.

When it comes to nanotechnology software for electronics applications with nanowires or carbon nanotubes, I would say we're maybe two years away from having something that could impact significantly how the industry might design next-generation devices, Klimeck said.

In terms of molecular electronics, we're some five years out until we have something is experimentally verified and can be used commercially. We're working on nano-bio and nano-electromechanical software with the same timeline of five years or so.

Ten years down the road, Klimeck said, he expects consolidation of nanotechnology software companies.

You won't see hundreds of little software vendors selling little products, but a few companies serving certain facets of nanotechnology, he predicted.

Klimeck added he would like to see the Network for Computational Nanotechnology evolve into a user facility where researchers without the proper experimental capabilities can log in and solve their nanotechnology experiments out of the network using a variety of software the group hosts.

We're taking strides in that direction. We're serving 1,100 users annually, and performing roughly 65,000 simulations a year for free, he said.

All rights reserved. Copyright 2004 by United Press International. Sections of the information displayed on this page (dispatches, photographs, logos) are protected by intellectual property rights owned by United Press International. As a consequence, you may not copy, reproduce, modify, transmit, publish, display or in any way commercially exploit any of the content of this section without the prior written consent of by United Press International.

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West Lafayette IN (SPX) Nov 24, 2004
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