Issue Date: November 14, 2011
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%.
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