The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

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.

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

10.26434/chemrxiv.7854980 ◽

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

10.26434/chemrxiv.7854980.v2 ◽

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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Classification and role of modulators on crystal engineering of metal organic frameworks (MOFs)

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2021.214064 ◽

2021 ◽

Vol 444 ◽

pp. 214064

Author(s):

Danni Jiang ◽

Chao Huang ◽

Jian Zhu ◽

Ping Wang ◽

Zhiming Liu ◽

...

Keyword(s):

Crystal Engineering ◽

Metal Organic Frameworks ◽

Metal Organic

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Synthesis, designing strategies and photocatalytic charge dynamics of Metal-Organic Frameworks (MOFs): A catalyzed Photo-degradation approach towards Organic Dyes

Catalysis Science & Technology ◽

10.1039/d0cy02275f ◽

2021 ◽

Author(s):

Ayushi Singh ◽

Ashish Kumar Singh ◽

Jian-Qiang Liu ◽

Abhinav Kumar

Keyword(s):

Small Molecule ◽

Coordination Polymers ◽

Organic Dyes ◽

Metal Organic Frameworks ◽

Gas Storage ◽

New Variety ◽

Photo Degradation ◽

Charge Dynamics ◽

Potential Applications ◽

Metal Organic

Metal-organic frameworks (MOFs) or coordination polymers (CPs) are regarded as new variety of materials that find potential applications in plethora of areas such as gas/small molecule absorption/separation, gas storage, membranes...

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Porphyrin and phthalocyanine-based Metal Organic Frameworks beyond metal-carboxylates

Dalton Transactions ◽

10.1039/d0dt03903a ◽

2020 ◽

Author(s):

Siddhartha De ◽

Thomas Devic ◽

Alexandra Fateeva

Keyword(s):

Porous Materials ◽

Metal Organic Frameworks ◽

Metal Carboxylates ◽

Natural Systems ◽

Metal Organic

Given the ubiquitous role of porphyrins in natural systems, these molecules and related derivatives such as phthalocyanines are fascinating building units to achieve functional porous materials. Porphyrin-based MOFs have been...

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Recent Bio-Advances in Metal-Organic Frameworks

Molecules ◽

10.3390/molecules25061291 ◽

2020 ◽

Vol 25 (6) ◽

pp. 1291 ◽

Cited By ~ 4

Author(s):

Isobel Tibbetts ◽

George Kostakis

Keyword(s):

Drug Delivery ◽

Inorganic Material ◽

Metal Organic Frameworks ◽

Gas Storage ◽

Industrial Applications ◽

Biologically Relevant ◽

Bioinspired Materials ◽

Synthesis Properties ◽

Metal Organic

Metal-organic frameworks (MOFs) have found uses in adsorption, catalysis, gas storage and other industrial applications. Metal Biomolecule Frameworks (bioMOFs) represent an overlap between inorganic, material and medicinal sciences, utilising the porous frameworks for biologically relevant purposes. This review details advances in bioMOFs, looking at the synthesis, properties and applications of both bioinspired materials and MOFs used for bioapplications, such as drug delivery, imaging and catalysis, with a focus on examples from the last five years.

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