Dial-A-MOF | Chemical & Engineering News
Volume 89 Issue 46 | p. 35 | Concentrates
Issue Date: November 14, 2011


Computational method permits chemists to predict optimized metal-organic frameworks for targeted applications
Department: Science & Technology
News Channels: Materials SCENE
Keywords: metal-organic framework, MOF, computational chemistry, gas storage, materials chemistry
This video outlines the challenges of efficiently storing gaseous fuels for transportation and explains how Northwestern University researchers screened thousands of metal-organic-framework structures to identify better candidate materials for the job.
Credit: Christopher Wilmer, Omar Farha & Patrick Fuller

Northwestern University scientists have developed a computational method that speeds up the design of nanoporous metal-organic frameworks (MOFs) for targeted applications, which include gas storage, chemical separations, catalysis, and drug delivery (Nat. Chem., DOI: 10.1038/nchem.1192). Christopher E. Wilmer and Randall Q. Snurr led an effort to create an algorithm that pieces together MOF building blocks—metal clusters and organic linker groups—into the best functional combinations. To test the algorithm, they used a preselected library of 102 building blocks to design some 138,000 MOFs with potential for high-pressure, room-temperature methane storage. The process took three days of computing. They next used calculated pore sizes, surface area, and methane adsorption capacity for each MOF to identify the 300 most promising candidates. Northwestern’s Omar K. Farha and Joseph T. Hupp then led a team that synthesized one of the designed MOFs. The material performed as predicted, exceeding the Department of Energy’s natural gas vehicle storage target by 10%.

Chemical & Engineering News
ISSN 0009-2347
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