On the Application of Classical Molecular Simulations of Adsorption in Metal–Organic Frameworks

2015 ◽  
pp. 53-112 ◽  
Author(s):  
David Dubbeldam ◽  
Krista Walton
Keyword(s):  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Metal Organic

scholarly journals Application of MD Simulations to Predict Membrane Properties of MOFs

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Elda Adatoz ◽  
Seda Keskin
Keyword(s):  
Metal Organic Frameworks ◽  
Experimental Studies ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Research Field ◽  
Computational Approach ◽  
Membrane Properties ◽  
Important Research ◽  
Zeolite Membranes ◽  
Metal Organic

Metal organic frameworks (MOFs) are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.

scholarly journals Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

2017 ◽  
Vol 8 (1) ◽  
pp. 583-589 ◽  
Author(s):  
Hasan Babaei ◽  
Alan J. H. McGaughey ◽  
Christopher E. Wilmer
Keyword(s):  
Thermal Conductivity ◽  
Pore Size ◽  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Size And Shape ◽  
Adsorbed Gas ◽  
Metal Organic

We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metal-organic frameworks (MOFs) containing adsorbed gas using molecular simulations.

Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

2008 ◽  
Vol 10 (47) ◽  
pp. 7085 ◽  
Author(s):  
Ana Martín-Calvo ◽  
Elena García-Pérez ◽  
Juan Manuel Castillo ◽  
Sofia Calero
Keyword(s):  
Natural Gas ◽  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Metal Organic

scholarly journals Augmenting the Carbon Dioxide Uptake and Selectivity of Metal–Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202

ACS Omega ◽  
2020 ◽  
Vol 5 (28) ◽  
pp. 17193-17198 ◽  
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Shubo Fei ◽  
Amer Alizadeh ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Metal Substitution ◽  
Carbon Dioxide Uptake ◽  
Metal Organic

Gate-Opening Mechanism of Hydrophilic–Hydrophobic Metal–Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption

2018 ◽  
Vol 30 (15) ◽  
pp. 5116-5127 ◽  
Author(s):  
Andrzej Sławek ◽  
José Manuel Vicent-Luna ◽  
Bartosz Marszałek ◽  
Barbara Gil ◽  
Russell E. Morris ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Gate Opening ◽  
Metal Organic
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