Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials

2010 ◽  
Vol 23 (2) ◽  
pp. 249-267 ◽  
Author(s):  
Scott T. Meek ◽  
Jeffery A. Greathouse ◽  
Mark D. Allendorf
Keyword(s):  
Metal Organic Frameworks ◽  
Nanoporous Materials ◽  
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>

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly impacted the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed for molecular simulations, are a platform for computational materials discovery. We pontificate how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

ChemInform Abstract: Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials

ChemInform ◽  
2011 ◽  
Vol 42 (14) ◽  
pp. no-no
Author(s):  
Scott T. Meek ◽  
Jeffrey A. Greathouse ◽  
Mark D. Allendorf
Keyword(s):  
Metal Organic Frameworks ◽  
Nanoporous Materials ◽  
Metal Organic

scholarly journals Zeolitic imidazolate framework-coated acoustic sensors for room temperature detection of carbon dioxide and methane

Nanoscale ◽  
2018 ◽  
Vol 10 (17) ◽  
pp. 8075-8087 ◽  
Author(s):  
Jagannath Devkota ◽  
Ki-Joong Kim ◽  
Paul R. Ohodnicki ◽  
Jeffrey T. Culp ◽  
David W. Greve ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Room Temperature ◽  
Metal Organic Frameworks ◽  
Nanoporous Materials ◽  
Acoustic Sensors ◽  
Zeolitic Imidazolate Framework ◽  
Temperature Detection ◽  
Sensing Platforms ◽  
Metal Organic ◽  
Robust Sensing

The integration of nanoporous materials such as metal organic frameworks (MOFs) with sensitive transducers can result in robust sensing platforms for monitoring gases and chemical vapors for a range of applications.

Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks

2017 ◽  
Vol 5 (24) ◽  
pp. 12258-12265 ◽  
Author(s):  
Jongwoo Park ◽  
Ryan P. Lively ◽  
David S. Sholl
Keyword(s):  
Molecular Simulation ◽  
Pressure Swing Adsorption ◽  
Ambient Pressure ◽  
Metal Organic Frameworks ◽  
Upper Bounds ◽  
Nanoporous Materials ◽  
Metal Organic ◽  
Pressure Swing

Nanoporous materials are identified with CO2 swing capacities up to 40 mol kg−1 using a pressure swing from 0.1 bar to 2.0 bar at subambient conditions.

scholarly journals Photochemistry Meets Porous Organic Cages

2021 ◽  
Vol 75 (4) ◽  
pp. 285-290
Author(s):  
Hsin-Hua Huang ◽  
Tomáš Šolomek
Keyword(s):  
Organic Solvents ◽  
Photophysical Properties ◽  
Metal Organic Frameworks ◽  
Polymeric Materials ◽  
Nanoporous Materials ◽  
The Past ◽  
Metal Organic ◽  
The Rich ◽  
As Solubility ◽  
Molecular Nature

Chemistry of porous organic cages has developed in the past decade as an alternative to the wellknown nanoporous materials based on extended networks, such as metal organic frameworks (MOFs) or covalent organic frameworks (COFs). Unlike these extended polymeric materials, the molecular nature of organic cages offers important advantages, such as solubility of the material in common organic solvents. However, a simultaneous combination of porosity and additional optoelectronic properties, common in MOFs and COFs, is still quite rare. Therefore, porous organic cages are relatively underdeveloped when compared to MOFs and COFs. Here, we highlight the rich possibilities the porous organic cages offer and discuss the recent development where interesting photophysical properties augment the porosity, including our own work.

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

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