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

Wilmer, Christopher E.; Leaf, Michael; Snurr, Randall Q.; Farha, Omar K.; Hupp, Joseph T.

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

Patent · Tue Apr 21 00:00:00 EDT 2015

OSTI ID:1178250

Wilmer, Christopher E.; Leaf, Michael; Snurr, Randall Q.; Farha, Omar K.; Hupp, Joseph T.

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.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: FG02-08ER15967

Assignee:: Northwestern University (Evanston, IL)

Patent Number(s):: 9,012,368

Application Number:: 13/543,189

OSTI ID:: 1178250

Resource Relation:: Patent File Date: 2012 Jul 06

Country of Publication:: United States

Language:: English

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