Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Using genetic algorithms to discover new nanostructured materials

29.10.2013
Researchers at Columbia Engineering, led by Chemical Engineering Professors Venkat Venkatasubramanian and Sanat Kumar, have developed a new approach to designing novel nanostructured materials through an inverse design framework using genetic algorithms.

The study, published in the October 28 Early Online edition of Proceedings of the National Academy of Sciences (PNAS), is the first to demonstrate the application of this methodology to the design of self-assembled nanostructures, and shows the potential of machine learning and "big data" approaches embodied in the new Institute for Data Sciences and Engineering at Columbia.


This is a phase diagram showing the cluster formations predicted by GA and their validation (squares).

Credit: Columbia Engineering

"Our framework can help speed up the materials discovery process," says Venkatasubramanian, Samuel Ruben-Peter G. Viele Professor of Engineering, and co-author of the paper. "In a sense, we are leveraging how nature discovers new materials—the Darwinian model of evolution—by suitably marrying it with computational methods. It's Darwin on steroids!"

Using a genetic algorithm they developed, the researchers designed DNA-grafted particles that self-assembled into the crystalline structures they wanted. Theirs was an "inverse" way of doing research. In conventional research, colloidal particles grafted with single-stranded DNA are allowed to self-assemble, and then the resulting crystal structures are examined.

"Although this Edisonian approach is useful for a posteriori understanding of the factors that govern assembly," notes Kumar, Chemical Engineering Department Chair and the study's co-author, "it doesn't allow us to a priori design these materials into desired structures. Our study addresses this design issue and presents an evolutionary optimization approach that was not only able to reproduce the original phase diagram detailing regions of known crystals, but also to elucidate previously unobserved structures."

The researchers are using "big data" concepts and techniques to discover and design new nanomaterials—a priority area under the White House's Materials Genome Initiative—using a methodology that will revolutionize materials design, impacting a broad range of products that affect our daily lives, from drugs and agricultural chemicals such as pesticides or herbicides to fuel additives, paints and varnishes, and even personal care products such as shampoo.

"This inverse design approach demonstrates the potential of machine learning and algorithm engineering approaches to challenging problems in materials science," says Kathleen McKeown, director of the Institute for Data Sciences and Engineering and Henry and Gertrude Rothschild Professor of Computer Science. "At the Institute, we are focused on pioneering such advances in a number problems of great practical importance in engineering."

Venkatasubramanian adds, "Discovering and designing new advanced materials and formulations with desired properties is an important and challenging problem, encompassing a wide variety of products in industries addressing clean energy, national security, and human welfare." He points out that the traditional Edisonian trial-and-error discovery approach is time-consuming and costly—it can cause major delays in time-to-market as well as miss potential solutions. And the ever-increasing amount of high-throughput experimentation data, while a major modeling and informatics challenge, has also created opportunities for material design and discovery.

The researchers built upon their earlier work to develop what they call an evolutionary framework for the automated discovery of new materials. Venkatasubramanian proposed the design framework and analyzed the results, and Kumar developed the framework in the context of self-assembled nanomaterials. Babji Srinivasan, a postdoc with Venkatasubramanian and Kumar and now an assistant professor at IIT Gandhinagar, and Thi Vo, a PhD candidate at Columbia Engineering, carried out the computational research. The team collaborated with Oleg Gang and Yugang Zhang of Brookhaven National Laboratory, who carried out the supporting experiments.

The team plans to continue exploring the design space of potential ssDNA-grafted colloidal nanostructures, improving its forward models, and bring in more advanced machine learning techniques. "We need a new paradigm that increases the idea flow, broadens the search horizon, and archives the knowledge from today's successes to accelerate those of tomorrow," says Venkatasubramanian.

This research has been funded by a $1.4 million three-year grant from the U.S. Department of Energy.

Columbia Engineering

Columbia University's Fu Foundation School of Engineering and Applied Science, founded in 1864, offers programs in nine departments to both undergraduate and graduate students. With facilities specifically designed and equipped to meet the laboratory and research needs of faculty and students, Columbia Engineering is home to NSF-NIH funded centers in genomic science, molecular nanostructures, materials science, and energy, as well as one of the world's leading programs in financial engineering. These interdisciplinary centers are leading the way in their respective fields while individual groups of engineers and scientists collaborate to solve some of modern society's more difficult challenges. http://www.engineering.columbia.edu/

Holly Evarts | EurekAlert!
Further information:
http://www.columbia.edu
http://www.engineering.columbia.edu/

More articles from Materials Sciences:

nachricht Nanoimprinted hyperlens array: Paving the way for practical super-resolution imaging
24.04.2017 | Pohang University of Science & Technology (POSTECH)

nachricht Wonder material? Novel nanotube structure strengthens thin films for flexible electronics
24.04.2017 | University of Illinois College of Engineering

All articles from Materials Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: Making lightweight construction suitable for series production

More and more automobile companies are focusing on body parts made of carbon fiber reinforced plastics (CFRP). However, manufacturing and repair costs must be further reduced in order to make CFRP more economical in use. Together with the Volkswagen AG and five other partners in the project HolQueSt 3D, the Laser Zentrum Hannover e.V. (LZH) has developed laser processes for the automatic trimming, drilling and repair of three-dimensional components.

Automated manufacturing processes are the basis for ultimately establishing the series production of CFRP components. In the project HolQueSt 3D, the LZH has...

Im Focus: Wonder material? Novel nanotube structure strengthens thin films for flexible electronics

Reflecting the structure of composites found in nature and the ancient world, researchers at the University of Illinois at Urbana-Champaign have synthesized thin carbon nanotube (CNT) textiles that exhibit both high electrical conductivity and a level of toughness that is about fifty times higher than copper films, currently used in electronics.

"The structural robustness of thin metal films has significant importance for the reliable operation of smart skin and flexible electronics including...

Im Focus: Deep inside Galaxy M87

The nearby, giant radio galaxy M87 hosts a supermassive black hole (BH) and is well-known for its bright jet dominating the spectrum over ten orders of magnitude in frequency. Due to its proximity, jet prominence, and the large black hole mass, M87 is the best laboratory for investigating the formation, acceleration, and collimation of relativistic jets. A research team led by Silke Britzen from the Max Planck Institute for Radio Astronomy in Bonn, Germany, has found strong indication for turbulent processes connecting the accretion disk and the jet of that galaxy providing insights into the longstanding problem of the origin of astrophysical jets.

Supermassive black holes form some of the most enigmatic phenomena in astrophysics. Their enormous energy output is supposed to be generated by the...

Im Focus: A Quantum Low Pass for Photons

Physicists in Garching observe novel quantum effect that limits the number of emitted photons.

The probability to find a certain number of photons inside a laser pulse usually corresponds to a classical distribution of independent events, the so-called...

Im Focus: Microprocessors based on a layer of just three atoms

Microprocessors based on atomically thin materials hold the promise of the evolution of traditional processors as well as new applications in the field of flexible electronics. Now, a TU Wien research team led by Thomas Müller has made a breakthrough in this field as part of an ongoing research project.

Two-dimensional materials, or 2D materials for short, are extremely versatile, although – or often more precisely because – they are made up of just one or a...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

Expert meeting “Health Business Connect” will connect international medical technology companies

20.04.2017 | Event News

Wenn der Computer das Gehirn austrickst

18.04.2017 | Event News

7th International Conference on Crystalline Silicon Photovoltaics in Freiburg on April 3-5, 2017

03.04.2017 | Event News

 
Latest News

DGIST develops 20 times faster biosensor

24.04.2017 | Physics and Astronomy

Nanoimprinted hyperlens array: Paving the way for practical super-resolution imaging

24.04.2017 | Materials Sciences

Atomic-level motion may drive bacteria's ability to evade immune system defenses

24.04.2017 | Life Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>