Nonlocal Density Functional Theory and Grand Canonical Monte Carlo Molecular Simulations of Water Adsorption in Confined Media

2014 ◽  
Vol 118 (43) ◽  
pp. 24905-24914 ◽  
Author(s):  
Carine Malheiro ◽  
Bruno Mendiboure ◽  
José-Manuel Míguez ◽  
Manuel M. Piñeiro ◽  
Christelle Miqueu
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Water Adsorption ◽  
Molecular Simulations ◽  
Grand Canonical Monte Carlo ◽  
Functional Theory ◽  
Confined Media ◽  
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.

scholarly journals Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (21) ◽  
pp. 12460-12469
Author(s):  
Diem Thi-Xuan Dang ◽  
Hieu Trung Hoang ◽  
Tan Le Hoang Doan ◽  
Nam Thoai ◽  
Yoshiyuki Kawazoe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
Adsorption Properties ◽  
Grand Canonical Monte Carlo ◽  
Functional Theory ◽  
Gcmc Simulation ◽  
Metal Organic ◽  
Grand Canonical

Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO2 adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

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