Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Iowa State, Ames Lab Researcher Developing New Computing Approach to Materials Science

12.09.2012
Krishna Rajan of Iowa State University and the Ames Laboratory thinks there’s more to materials informatics than plotting a thick cloud of colorful data points.

As he sees it, managing computing tools to discover new materials involves harnessing the key characteristics of data: volume, velocity, variety and veracity (the four V’s).

Lately, though, “the focus is only on volume,” said Rajan, Iowa State’s Wilkinson Professor of Interdisciplinary Engineering, director of the university’s Institute for Combinatorial Discovery and director of the international Combinatorial Sciences and Materials Informatics Collaboratory. Rajan is also an associate of the U.S. Department of Energy’s Ames Laboratory. “The focus is on more and more data. Data doesn’t make you smarter. What you want is knowledge.”

And so Rajan’s research team is developing statistical learning techniques to research and develop new materials. A 2011 paper published by the Proceedings of the Royal Society A: Mathematical, Physical & Engineering Sciences describes how the process helped researchers improve piezoelectrics, materials that generate electricity when they’re bent. (Rajan is lead author of the paper.) Another 2011 paper published by Nature described using the same tools to design vaccine-delivery materials that mimic pathogens and enhance the body’s immune response. (Balaji Narasimhan, associate dean for research at Iowa State’s College of Engineering and the Vlasta Klima Balloun Professor of Engineering, is lead author of the paper.)

A 2012 news story in Science by Robert F. Service also contrasts Rajan’s approach with studies that have computed the properties of tens of thousands of potential new battery materials.

“Our approach requires the need to carefully establish a dataset of descriptors on which we directly apply statistical learning tools,” says the Proceedings paper (co-authored by Prasanna Balachandran, an Iowa State post-doctoral research associate; and Scott Broderick, an Iowa State research assistant professor). “One of the arguments we are trying to put forward in this paper is that although the potential number of variables can in fact be large, data dimensionality reduction and information theoretic techniques can help reduce it to a manageable number.”

Rajan likens the process to cooking the perfect spaghetti sauce. Rather than starting with every ingredient in the grocery store, why not start with the most important ingredients? Maybe with the tomatoes and the salt?

“Then how much salt and how many tomatoes?” Rajan said. “Depending on how they’re combined, you get different results. That’s the logic of this.”

The way to start, Rajan said, is to develop some rules of thumb about the material you’re trying to build. Once the most important design rules are set, computing power can be used to search through libraries of compounds and identify promising solutions.

“It’s not that we need more data,” Rajan said. “We need the right data.”

Rajan calls his approach efficient, robust and effective. He says it’s all based on data mining, information theory and statistical learning concepts. He also says it can be readily applied to different problems in various disciplines.

Rajan has used his ideas to help Iowa State researchers advance their work in agronomy, biofuels, climate studies and genomics. His work has been supported by the National Science Foundation, the Department of Defense and Iowa State University.

Matt Liebman, Iowa State’s Henry A. Wallace Endowed Chair for Sustainable Agriculture

and a professor of agronomy, has worked with Rajan to study how variables such as farming practices, soil type and climate affect the availability of nitrogen in crops such as corn. He said Rajan has been able to take large data sets, sort the useful information from the less relevant noise and identify influential variables and relationships.

“Given the complexity of the world of soils, plants and climate, that’s a nice skill set to have as we develop this effort,” Liebman said. “He has an approach that nobody in the field I normally work with has. This is a good example of cross-fertilization among disciplines.”

Rajan and other researchers will discuss their data-driven methods during the first International Conference and Summer School in Molecular and Materials Informatics next February in Melbourne, Australia. The conference is sponsored by the Commonwealth Scientific and Industrial Research Organisation (Australia’s national science agency) and Iowa State. Rajan is one of five members of the conference organizing committee.

The conference will cover methods for the rapid discovery of novel materials, data management, visualization of materials data and other topics in materials and computational sciences.

Rajan is patient and thoughtful when explaining his techniques. He said it’s all part of helping the materials science community understand his path toward materials informatics.

“Part of my job is building that community,” he said. “And the community is growing.”

Contacts:
Krishna Rajan, Materials Science and Engineering, Ames Laboratory, 515-294-2670, krajan@iastate.edu

Mike Krapfl, News Service, 515-294-4917, mkrapfl@iastate.edu

Krishna Rajan | Newswise Science News
Further information:
http://www.iastate.edu

More articles from Materials Sciences:

nachricht Brilliant glow of paint-on semiconductors comes from ornate quantum physics
17.01.2019 | Georgia Institute of Technology

nachricht Viennese scientists develop promising new type of polymers
15.01.2019 | Vienna University of Technology

All articles from Materials Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Ultra ultrasound to transform new tech

World first experiments on sensor that may revolutionise everything from medical devices to unmanned vehicles

The new sensor - capable of detecting vibrations of living cells - may revolutionise everything from medical devices to unmanned vehicles.

Im Focus: Flying Optical Cats for Quantum Communication

Dead and alive at the same time? Researchers at the Max Planck Institute of Quantum Optics have implemented Erwin Schrödinger’s paradoxical gedanken experiment employing an entangled atom-light state.

In 1935 Erwin Schrödinger formulated a thought experiment designed to capture the paradoxical nature of quantum physics. The crucial element of this gedanken...

Im Focus: Nanocellulose for novel implants: Ears from the 3D-printer

Cellulose obtained from wood has amazing material properties. Empa researchers are now equipping the biodegradable material with additional functionalities to produce implants for cartilage diseases using 3D printing.

It all starts with an ear. Empa researcher Michael Hausmann removes the object shaped like a human ear from the 3D printer and explains:

Im Focus: Elucidating the Atomic Mechanism of Superlubricity

The phenomenon of so-called superlubricity is known, but so far the explanation at the atomic level has been missing: for example, how does extremely low friction occur in bearings? Researchers from the Fraunhofer Institutes IWM and IWS jointly deciphered a universal mechanism of superlubricity for certain diamond-like carbon layers in combination with organic lubricants. Based on this knowledge, it is now possible to formulate design rules for supra lubricating layer-lubricant combinations. The results are presented in an article in Nature Communications, volume 10.

One of the most important prerequisites for sustainable and environmentally friendly mobility is minimizing friction. Research and industry have been dedicated...

Im Focus: Mission completed – EU partners successfully test new technologies for space robots in Morocco

Just in time for Christmas, a Mars-analogue mission in Morocco, coordinated by the Robotics Innovation Center of the German Research Center for Artificial Intelligence (DFKI) as part of the SRC project FACILITATORS, has been successfully completed. SRC, the Strategic Research Cluster on Space Robotics Technologies, is a program of the European Union to support research and development in space technologies. From mid-November to mid-December 2018, a team of more than 30 scientists from 11 countries tested technologies for future exploration of Mars and Moon in the desert of the Maghreb state.

Close to the border with Algeria, the Erfoud region in Morocco – known to tourists for its impressive sand dunes – offered ideal conditions for the four-week...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

Our digital society in 2040

16.01.2019 | Event News

11th International Symposium: “Advanced Battery Power – Kraftwerk Batterie” Aachen, 3-4 April 2019

14.01.2019 | Event News

ICTM Conference 2019: Digitization emerges as an engineering trend for turbomachinery construction

12.12.2018 | Event News

 
Latest News

A new twist on a mesmerizing story

17.01.2019 | Physics and Astronomy

Brilliant glow of paint-on semiconductors comes from ornate quantum physics

17.01.2019 | Materials Sciences

Drones shown to make traffic crash site assessments safer, faster and more accurate

17.01.2019 | Information Technology

VideoLinks
Science & Research
Overview of more VideoLinks >>>