Adsorption of selected gases on metal-organic frameworks and covalent organic frameworks: A comparative grand canonical Monte Carlo simulation

2012 ◽  
Vol 111 (11) ◽  
pp. 112628 ◽  
Author(s):  
Lili Wang ◽  
Lu Wang ◽  
Jijun Zhao ◽  
Tianying Yan
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Metal Organic Frameworks ◽  
Covalent Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Grand Canonical

The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation

2018 ◽  
Vol 8 (18) ◽  
pp. 4609-4617 ◽  
Author(s):  
Jingyun Ye ◽  
Lin Li ◽  
J. Karl Johnson
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Flue Gas ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Functional Theory ◽  
Metal Organic ◽  
Grand Canonical

We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO2 capture from flue gas and catalytic conversion of CO2 to valuable chemicals.

Adsorption of CO2 in metal organic frameworks of different metal centres: Grand Canonical Monte Carlo simulations compared to experiments

Adsorption ◽  
2007 ◽  
Vol 13 (5-6) ◽  
pp. 461-467 ◽  
Author(s):  
Naseem A. Ramsahye ◽  
Guillaume Maurin ◽  
Sandrine Bourrelly ◽  
Philip L. Llewellyn ◽  
Thomas Devic ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Adsorption Of Co2 ◽  
Grand Canonical

scholarly journals Pore-filling contamination in metal–organic frameworks

2018 ◽  
Vol 20 (36) ◽  
pp. 23616-23624 ◽  
Author(s):  
Joseph Glover ◽  
Elena Besley
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Surface Area ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Pore Filling ◽  
Metal Organic ◽  
Grand Canonical

Grand canonical Monte Carlo simulations are used to assess how pore-filling contamination affects the surface area measurements in several MOFs.

Molecular Modeling Studies on a series of Metal-Organic Frameworks

2004 ◽  
Vol 837 ◽  
Author(s):  
Tae-Bum Lee ◽  
Daejin Kim ◽  
Seung-Hoon Choi ◽  
Eungsung Lee ◽  
Youjin Oh ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Adsorbed Hydrogen ◽  
Grand Canonical Monte Carlo ◽  
Hydrogen Storage Capacity ◽  
Metal Organic ◽  
Grand Canonical

ABSTRACTIn order to explore rational designs and synthetic strategies toward efficient hydrogen storage materials, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of the Metal-Organic Frameworks containing various organic linkers. The calculations for specific surface areas and the shape of frontier orbitals for various frameworks indicate that the hydrogen storage capacity is largely dependent on the effective surface area of the material, rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculations and the theoretical amount of adsorbed hydrogen from the grand canonical Monte Carlo calculations, it was also found that the electron localization around the organic linker plays an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study is supported by the hydrogen adsorption experiments with IRMOF-1 and -3, revealing the more enhanced hydrogen storage capacity of IRMOF-3 compared with that of IRMOF-1 at 77 K and H2 1 atm.

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