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Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

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Owing to their high surface areas, tunable pore dimensions, and adjustable surface functionality, metal-org. frameworks (MOFs) can offer advantages for a variety of gas storage and gas sepn. applications. In an effort to help curb greenhouse gas emissions ...

American Chemical Society2015

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Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal-organic frameworks (IRMOFs) exhibit true vapor-liquid phase equilibria where the effective critical point may be reduced by tuning ...

Wiley-Blackwell2015

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Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

American Chemical Society2015

American Chemical Society2014

Effects of exposed metal cations on high pressure hydrogen storage in metal-organic frameworks

Wendy Lee Queen

Hydrogen is often regarded as a viable clean burning alternative to our current petroleum based fuel sources as a result of its high gravimetric energy d. and renewable nature. Furthermore, H2 has received significant attention as a transportation fuel. A ...

American Chemical Society2014

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Berend Smit, Wendy Lee Queen, Miguel Gonzalez

Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...

Royal Soc Chemistry2014

Unveiling molecular level detail of CO2 adsorption in several extensive families of metal-organic frameworks

Wendy Lee Queen

The article discussed on unveiling mol. level detail of carbon dioxide adsorption in several extensive families of metal-org. frameworks. ...

2014

Selective adsorption of ethylene over ethane and propylene over propane in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

Wendy Lee Queen

A significant redn. in the energy costs assocd. with the cryogenic sepn. of ethylene-ethane and propylene-propane mixts. could potentially be realized through the use of selective solid adsorbents that operate at higher temps. The metal-org. frameworks M2( ...

2013

Evaluation of cation-exchanged zeolite adsorbents for post-combustion carbon dioxide capture

Wendy Lee Queen

Zeolite adsorbents were evaluated for potential application in post-combustion CO2 capture using a new high-throughput gas adsorption instrument capable of measuring 28 samples in parallel. Among the zeolites tested, Ca-A exhibits the highest CO2 uptake (3 ...

2013

Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks

Berend Smit

During the formation of metal–organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated ‘open’ met ...

2012