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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:
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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Works referenced in this record:

A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n
journal, February 1999


A homochiral metal–organic porous material for enantioselective separation and catalysis
journal, April 2000


A route to high surface area, porosity and inclusion of large molecules in crystals
journal, February 2004


Permanent Microporosity and Enantioselective Sorption in a Chiral Open Framework
journal, May 2004


Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009


UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992


DREIDING: a generic force field for molecular simulations
journal, December 1990


Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal−Organic Carboxylate Frameworks
journal, April 2001


High pressure methane adsorption in the metal-organic frameworks Cu3(btc)2, Zn2(bdc)2dabco, and Cr3F(H2O)2O(bdc)3
journal, July 2008


Functional Porous Coordination Polymers
journal, April 2004


Hydrogen Storage in Microporous Metal-Organic Frameworks
journal, May 2003


Ultrahigh Porosity in Metal-Organic Frameworks
journal, July 2010


Applicability of the BET Method for Determining Surface Areas of Microporous Metal−Organic Frameworks
journal, July 2007


Design of New Materials for Methane Storage
journal, March 2004


Toward a Database of Hypothetical Zeolite Structures
journal, August 2006


Highly controlled acetylene accommodation in a metal–organic microporous material
journal, July 2005


From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis
journal, October 1997


Development and working principle of an ammonia gas sensor based on a refined model for solvate supported proton transport in zeolites
journal, January 2003


Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake
journal, January 2008


Design and synthesis of metal–organic frameworks using metal–organic polyhedra as supermolecular building blocks
journal, January 2009


An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains
journal, October 2005


Designer pores made easy
journal, January 2008


Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
journal, January 2002


H 2 , N 2 , CO, and CO 2 Sorption Properties of a Series of Robust Sodalite-Type Microporous Coordination Polymers
journal, March 2006


A New Multidentate Hexacarboxylic Acid for the Construction of Porous Metal−Organic Frameworks of Diverse Structures and Porosities
journal, June 2010


A Chromium Terephthalate-Based Solid with Unusually Large Pore Volumes and Surface Area
journal, September 2005


A Luminescent Microporous Metal-Organic Framework for the Fast and Reversible Detection of High Explosives
journal, January 2009


Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks
journal, November 2008

  • Allendorf, Mark D.; Houk, Ronald J. T.; Andruszkiewicz, Leanne
  • Journal of the American Chemical Society, Vol. 130, Issue 44, p. 14404-14405
  • https://doi.org/10.1021/ja805235k

Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H2hfipbb)0.5
journal, January 2009


High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites
journal, February 2009


Design and synthesis of an exceptionally stable and highly porous metal-organic framework
journal, November 1999


Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks
journal, February 2010


Hybrid porous solids past, present, future
journal, January 2008


Pore size analysis of >250 000 hypothetical zeolites
journal, January 2011


Trapped gas
journal, July 2005


Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored?
journal, March 2010


A Crystalline Mesoporous Coordination Copolymer with High Microporosity
journal, January 2008


Reticular Chemistry: Occurrence and Taxonomy of Nets and Grammar for the Design of Frameworks
journal, March 2005


Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006


Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs
journal, May 2008


A General Approach for Estimating Framework Charges in Metal−Organic Frameworks
journal, March 2010


De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
journal, September 2010


Networks for Organic Reactions and Compounds
patent-application, September 2010


Structure of synthetic zeolite ZSM-5
journal, March 1978


Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study
journal, June 2008


Direct Observation and Quantification of CO 2 Binding Within an Amine-Functionalized Nanoporous Solid
journal, October 2010