High-Throughput Computational Screening of 12,351 Real Metal–Organic Framework Structures for Separation of Hexane Isomers: A Quest for a Yet Better Adsorbent

2020 ◽  
Vol 124 (8) ◽  
pp. 4582-4594 ◽  
Author(s):  
Viral A. Solanki ◽  
Bhaskarjyoti Borah
Keyword(s):  
High Throughput ◽  
Metal Organic Framework ◽  
Computational Screening ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Machine Learning and High-throughput Computational Screening of Metal-organic Framework for Separation of Methane/ethane/propane

2020 ◽  
Vol 78 (5) ◽  
pp. 427
Author(s):  
Chengzhi Cai ◽  
Lifeng Li ◽  
Xiaomei Deng ◽  
Shuhua Li ◽  
Hong Liang ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Throughput ◽  
Metal Organic Framework ◽  
Computational Screening ◽  
Metal Organic ◽  
Organic Framework

Creating wettable microwells array onto nitrogen plasma-treated ITO substrate: A high-throughput fluorimetric platform for selectively sensing ammonia in blood using polymer-stabilized NH2-MIL-125

2021 ◽  
Author(s):  
Pan Li ◽  
Lixiang Zhang ◽  
Sheng Zhang ◽  
Chenchen Xu ◽  
Yinuo Li ◽  
...  
Keyword(s):  
High Throughput ◽  
Metal Organic Framework ◽  
Nitrogen Plasma ◽  
Metal Organic ◽  
Polymer Stabilized ◽  
Organic Framework

A high-throughput and selective fluorimetric platform has been constructed for the analysis of ammonia in blood by using polymer-stabilized metal-organic framework (MOF) of porous NH2-MIL-125, which was coated onto the...

High-Throughput Aided Synthesis of the Porous Metal−Organic Framework-Type Aluminum Pyromellitate, MIL-121, with Extra Carboxylic Acid Functionalization

2010 ◽  
Vol 49 (21) ◽  
pp. 9852-9862 ◽  
Author(s):  
Christophe Volkringer ◽  
Thierry Loiseau ◽  
Nathalie Guillou ◽  
Gérard Férey ◽  
Mohamed Haouas ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
High Throughput ◽  
Metal Organic Framework ◽  
Porous Metal ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

2020 ◽  
Author(s):  
Manuel Tsotsalas ◽  
Alexander Schug ◽  
Momin Ahmad ◽  
Christof Wöll ◽  
Yi Luo
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Md Simulations ◽  
Computational Screening ◽  
Network Topologies ◽  
Metal Organic ◽  
Cross Linker ◽  
The Cross ◽  
Templated Materials

<p>The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots<br></p>

scholarly journals Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 4875
Author(s):  
Momin Ahmad ◽  
Yi Luo ◽  
Christof Wöll ◽  
Manuel Tsotsalas ◽  
Alexander Schug
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Md Simulations ◽  
Computational Screening ◽  
Network Topologies ◽  
Metal Organic ◽  
Cross Linker ◽  
The Cross ◽  
Templated Materials

The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots.

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