Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

More promising natural gas storage?

07.11.2011
New method removes discovery bottleneck by identifying materials with promise
Porous crystals called metal-organic frameworks, with their nanoscopic pores and incredibly high surface areas, are excellent materials for natural gas storage. But with millions of different structures possible, where does one focus?

A Northwestern University research team has developed a computational method that can save scientists and engineers valuable time in the discovery process. The new algorithm automatically generates and tests hypothetical metal-organic frameworks (MOFs), rapidly zeroing in on the most promising structures. These MOFs then can be synthesized and tested in the lab.

Using their method, the researchers quickly identified more than 300 different MOFs that are predicted to be better than any known material for methane (natural gas) storage. The researchers then synthesized one of the promising materials and found it beat the U.S. Department of Energy (DOE) natural gas storage target by 10 percent.

There already are 13 million vehicles on the road worldwide today that run on natural gas -- including many buses in the U.S. -- and this number is expected to increase sharply due to recent discoveries of natural gas reserves.

In addition to gas storage and vehicles that burn cleaner fuel, MOFs may lead to better drug-delivery, chemical sensors, carbon capture materials and catalysts. MOF candidates for these applications could be analyzed efficiently using the Northwestern method.

"When our understanding of materials synthesis approaches the point where we are able to make almost any material, the question arises: Which materials should we synthesize?" said Randall Q. Snurr, professor of chemical and biological engineering in the McCormick School of Engineering and Applied Science. Snurr led the research. "This paper presents a powerful method for answering this question for metal-organic frameworks, a new class of highly versatile materials."

The study will be published Nov. 6 by the journal Nature Chemistry. It also will appear as the cover story in the February print issue of the journal.

Christopher E. Wilmer, a graduate student in Snurr's lab and first author of the paper, developed the new algorithm; Omar K. Farha, research associate professor of chemistry in the Weinberg College of Arts and Sciences, and Joseph T. Hupp, professor of chemistry, led the synthesis efforts.

"Currently, researchers choose to create new materials based on their imagining how the atomic structures might look," Wilmer said. "The algorithm greatly accelerates this process by carrying out such 'thought experiments' on supercomputers."

The researchers were able to determine which of the millions of possible MOFs from a given library of 102 chemical building block components were the most promising candidates for natural-gas storage. In just 72 hours, the researchers generated more than 137,000 hypothetical MOF structures. This number is much larger than the total number of MOFs reported to date by all researchers combined (approximately 10,000 MOFs). The Northwestern team then winnowed that number down to the 300 most promising candidates for high-pressure, room-temperature methane storage.

In synthesizing the natural-gas storage MOF that beat the DOE storage target by 10 percent, the research team showed experimentally that the material's actual performance agreed with the predicted properties.

The new algorithm combines the chemical "intuition" that chemists use to imagine novel MOFs with sophisticated molecular simulations to evaluate MOFs for their efficacy in different applications. The algorithm could help remove the bottleneck in the discovery process, the researchers said.

The title of the paper is "Large-Scale Screening of Hypothetical Metal-Organic Frameworks." In addition to Snurr, Hupp, Wilmer and Farha, other authors are Michael Leaf, Chang Yeon Lee and Brad G. Hauser, all from Northwestern.

Megan Fellman | EurekAlert!
Further information:
http://www.northwestern.edu

More articles from Life Sciences:

nachricht Family of crop viruses revealed at high resolution for the first time
15.10.2019 | John Innes Centre

nachricht Receptor complexes on the assembly line
15.10.2019 | Albert-Ludwigs-Universität Freiburg im Breisgau

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: An ultrafast glimpse of the photochemistry of the atmosphere

Researchers at Ludwig-Maximilians-Universitaet (LMU) in Munich have explored the initial consequences of the interaction of light with molecules on the surface of nanoscopic aerosols.

The nanocosmos is constantly in motion. All natural processes are ultimately determined by the interplay between radiation and matter. Light strikes particles...

Im Focus: Shaping nanoparticles for improved quantum information technology

Particles that are mere nanometers in size are at the forefront of scientific research today. They come in many different shapes: rods, spheres, cubes, vesicles, S-shaped worms and even donut-like rings. What makes them worthy of scientific study is that, being so tiny, they exhibit quantum mechanical properties not possible with larger objects.

Researchers at the Center for Nanoscale Materials (CNM), a U.S. Department of Energy (DOE) Office of Science User Facility located at DOE's Argonne National...

Im Focus: Novel Material for Shipbuilding

A new research project at the TH Mittelhessen focusses on the development of a novel light weight design concept for leisure boats and yachts. Professor Stephan Marzi from the THM Institute of Mechanics and Materials collaborates with Krake Catamarane, which is a shipyard located in Apolda, Thuringia.

The project is set up in an international cooperation with Professor Anders Biel from Karlstad University in Sweden and the Swedish company Lamera from...

Im Focus: Controlling superconducting regions within an exotic metal

Superconductivity has fascinated scientists for many years since it offers the potential to revolutionize current technologies. Materials only become superconductors - meaning that electrons can travel in them with no resistance - at very low temperatures. These days, this unique zero resistance superconductivity is commonly found in a number of technologies, such as magnetic resonance imaging (MRI).

Future technologies, however, will harness the total synchrony of electronic behavior in superconductors - a property called the phase. There is currently a...

Im Focus: How Do the Strongest Magnets in the Universe Form?

How do some neutron stars become the strongest magnets in the Universe? A German-British team of astrophysicists has found a possible answer to the question of how these so-called magnetars form. Researchers from Heidelberg, Garching, and Oxford used large computer simulations to demonstrate how the merger of two stars creates strong magnetic fields. If such stars explode in supernovae, magnetars could result.

How Do the Strongest Magnets in the Universe Form?

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

International Symposium on Functional Materials for Electrolysis, Fuel Cells and Metal-Air Batteries

02.10.2019 | Event News

NEXUS 2020: Relationships Between Architecture and Mathematics

02.10.2019 | Event News

Optical Technologies: International Symposium „Future Optics“ in Hannover

19.09.2019 | Event News

 
Latest News

New material captures carbon dioxide

15.10.2019 | Materials Sciences

Drugs for better long-term treatment of poorly controlled asthma discovered

15.10.2019 | Interdisciplinary Research

Family of crop viruses revealed at high resolution for the first time

15.10.2019 | Life Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>