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System and method for generating and/or screening potential metal-organic frameworks

United States Patent

December 2, 2014
View the Complete Patent at the US Patent & Trademark Office
A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.
Wilmer; Christopher E. (Evanston, IL), Leaf; Michael (Evanston, IL), Snurr; Randall Q. (Evanston, IL), Farha; Omar K. (Mortongrove, IL), Hupp; Joseph T. (Northfield, IL)
Northwestern University (Evanston, IL)
13/ 543,283
July 6, 2012
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT This invention was made with government support under HDTRA1-09-1-0007 awarded by Defense Threat Reduction Agency and DE-FG02-08ER15967 awarded by Department of Energy. The government has certain rights in the invention.