Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures

2012 ◽  
Vol 51 (21) ◽  
pp. 7373-7382 ◽  
Author(s):  
Yeliz Gurdal ◽  
Seda Keskin
Keyword(s):  
Noble Gas ◽  
Metal Organic Frameworks ◽  
Gas Mixtures ◽  
Metal Organic

Noble Gas Adsorption in Metal–Organic Frameworks Containing Open Metal Sites

2014 ◽  
Vol 118 (22) ◽  
pp. 11685-11698 ◽  
Author(s):  
John J. Perry ◽  
Stephanie L. Teich-McGoldrick ◽  
Scott T. Meek ◽  
Jeffery A. Greathouse ◽  
Maciej Haranczyk ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Noble Gas ◽  
Metal Organic Frameworks ◽  
Open Metal Sites ◽  
Metal Organic

scholarly journals Influence of Co-adsorbates on CO2 induced phase transition in functionalized pillared-layered metal–organic frameworks

2016 ◽  
Vol 4 (33) ◽  
pp. 12963-12972 ◽  
Author(s):  
Andreas Schneemann ◽  
Yukiko Takahashi ◽  
Robin Rudolf ◽  
Shin-ichiro Noro ◽  
Roland A. Fischer
Keyword(s):  
Phase Transition ◽  
Gas Separation ◽  
Metal Organic Frameworks ◽  
Co Adsorption ◽  
Gas Mixtures ◽  
Metal Organic ◽  
Separation Behavior

Co-adsorption measurements reveal the flexible and gas separation behavior of functionalized pillared-layered MOFs when exposed to gas mixtures.

DFT-based force field development for noble gas adsorption in metal organic frameworks

2015 ◽  
Vol 3 (46) ◽  
pp. 23539-23548 ◽  
Author(s):  
Hakan Demir ◽  
Jeffery A. Greathouse ◽  
Chad L. Staiger ◽  
John J. Perry IV ◽  
Mark D. Allendorf ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gas Adsorption ◽  
Noble Gas ◽  
Metal Organic Frameworks ◽  
Periodic Systems ◽  
Functional Theory ◽  
Field Development ◽  
Force Field Development ◽  
Metal Organic

Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.

scholarly journals Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks

2020 ◽  
Vol 11 (3) ◽  
pp. 643-655 ◽  
Author(s):  
Arpan Kundu ◽  
Kaido Sillar ◽  
Joachim Sauer
Keyword(s):  
Geometric Mean ◽  
Metal Organic Frameworks ◽  
Gas Mixtures ◽  
Mixing Rule ◽  
Lateral Interactions ◽  
Solution Theory ◽  
Ideal Adsorbed Solution Theory ◽  
Metal Organic ◽  
Adsorbed Solution ◽  
Adsorbed Solution Theory

A new mixing rule (geometric mean) is proposed with substantial improvements compared to the widely used ideal adsorbed solution theory for adsorbates with strong lateral interactions.

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