Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal–organic frameworks to protein crystals

2011 ◽  
Vol 40 (7) ◽  
pp. 3599 ◽  
Author(s):  
Jianwen Jiang ◽  
Ravichandar Babarao ◽  
Zhongqiao Hu
Keyword(s):  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Nanoporous Materials ◽  
Protein Crystals ◽  
Pharmaceutical Applications ◽  
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 Simulation Meets Experiment: Unraveling the Properties of Water in Metal-Organic Frameworks Through Vibrational Spectroscopy

2021 ◽  
Author(s):  
Kelly M. Hunter ◽  
Jackson Wagner ◽  
Mark Kalaj ◽  
Wei Xiong ◽  
Paesani Lab
Keyword(s):  
Metal Organic Frameworks ◽  
Nanoporous Materials ◽  
Chemical Diversity ◽  
Guest Molecules ◽  
Host Interactions ◽  
Metal Organic ◽  
Computational Spectroscopy ◽  
And Function ◽  
Nuclear Quantum Effects ◽  
Fermi Resonances

<div> <div> <div> <p>In nanoporous materials, guest–host interactions affect the properties and function of both adsorbent and adsorbate molecules. Due to their structural and chemical diversity, metal-organic frameworks (MOFs), a common class of nanoporous materials, have been shown to be able to efficiently and, often, selectively adsorb various types of guest molecules. In this study, we characterize the structure and dynamics of water confined in ZIF-90. Through the integration of experimental and computational infrared (IR) spectroscopy, we probe the structure of heavy water (D<sub>2</sub>O) adsorbed in the pores, disentangling the fundamental framework–water and water–water interactions. The experimental IR spectrum of D<sub>2</sub>O in ZIF-90 displays a blue-shifted OD-stretch band compared to liquid D<sub>2</sub>O. The analysis of the IR spectra simulated at both classical and quantum levels indicates that the D<sub>2</sub>O molecules preferentially interact with the carbonyl groups of the framework and highlights the importance of including nuclear quantum effects and taking into account Fermi resonances for a correct interpretation of the OD-stretch band in terms of the underlying hydrogen-bonding motifs. Through a systematic comparison with the experimental spectra, we demonstrate that computational spectroscopy can be used to gain quantitative, molecular-level insights into framework–water interactions that determine the water adsorption capacity of MOFs as well as the spatial arrangements of the water molecules inside the MOF pores which, in turn, are key to the design of MOF-based materials for water harvesting.</p> </div> </div> </div>

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