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

Abstract

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.

Inventors:
; ; ; ;
Issue Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1178250
Patent Number(s):
9012368
Application Number:
13/543,189
Assignee:
Northwestern University (Evanston, IL)
Patent Classifications (CPCs):
C - CHEMISTRY C07 - ORGANIC CHEMISTRY C07F - ACYCLIC, CARBOCYCLIC OR HETEROCYCLIC COMPOUNDS CONTAINING ELEMENTS OTHER THAN CARBON, HYDROGEN, HALOGEN, OXYGEN, NITROGEN, SULFUR, SELENIUM OR TELLURIUM
Y - NEW / CROSS SECTIONAL TECHNOLOGIES Y02 - TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE Y02C - CAPTURE, STORAGE, SEQUESTRATION OR DISPOSAL OF GREENHOUSE GASES [GHG]
DOE Contract Number:  
FG02-08ER15967
Resource Type:
Patent
Resource Relation:
Patent File Date: 2012 Jul 06
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Wilmer, Christopher E., Leaf, Michael, Snurr, Randall Q., Farha, Omar K., and Hupp, Joseph T. System and method for generating and/or screening potential metal-organic frameworks. United States: N. p., 2015. Web.
Wilmer, Christopher E., Leaf, Michael, Snurr, Randall Q., Farha, Omar K., & Hupp, Joseph T. System and method for generating and/or screening potential metal-organic frameworks. United States.
Wilmer, Christopher E., Leaf, Michael, Snurr, Randall Q., Farha, Omar K., and Hupp, Joseph T. Tue . "System and method for generating and/or screening potential metal-organic frameworks". United States. https://www.osti.gov/servlets/purl/1178250.
@article{osti_1178250,
title = {System and method for generating and/or screening potential metal-organic frameworks},
author = {Wilmer, Christopher E. and Leaf, Michael and Snurr, Randall Q. and Farha, Omar K. and Hupp, Joseph T.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {4}
}

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