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:
- 1164694
- Patent Number(s):
- 8900352
- Application Number:
- 13/543,283
- 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:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
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., 2014.
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/1164694.
@article{osti_1164694,
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 = {2014},
month = {12}
}
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