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 jou
|Contact: Megan Fellman|