High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations

2008 ◽  
Vol 112 (35) ◽  
pp. 13431-13436 ◽  
Author(s):  
Sang Soo Han ◽  
William A. Goddard
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Grand Canonical

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.

Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

2014 ◽  
Vol 2 (7) ◽  
pp. 2088-2100 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Adam Hogan ◽  
Keith McLaughlin ◽  
Jonathan L. Belof ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binding Sites ◽  
Inelastic Neutron Scattering ◽  
Metal Organic Framework ◽  
Inelastic Neutron ◽  
Scattering Data ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Grand Canonical

Grand canonical Monte Carlo simulations of H2 sorption were performed in the metal–organic framework rht-MOF-1. The binding sites were revealed by combining simulation and inelastic neutron scattering data.

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.

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