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

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.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1178250
Report Number(s):
9,012,368
13/543,189
DOE Contract Number:
FG02-08ER15967
Resource Type:
Patent
Resource Relation:
Patent File Date: 2012 Jul 06
Research Org:
Northwestern University, Evanston, IL (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY