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.
|Contact: Megan Fellman|