scholarly journals A high-throughput screening of metal-organic framework based membranes for biogas upgrading

2021 ◽  
Author(s):  
Elena Besley ◽  
Joseph Glover
Keyword(s):  
Renewable Energy ◽  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Successful Implementation ◽  
Biogas Upgrading ◽  
Metal Organic ◽  
Purification Methods ◽  
Organic Framework

Applications of biomethane as a source of renewable energy and transport fuel rely heavily on successful implementation of purification methods capable of removing undesirable impurities from biogas and increasing its...

scholarly journals Study on Adsorption and Separation of Gas in Metal-organic Framework Materials Based on Density Functional Theory

2021 ◽  
Vol 257 ◽  
pp. 01012
Author(s):  
Du Zhehua ◽  
Lin Xin
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Main Challenge ◽  
Metal Organic ◽  
Organic Framework

This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput screening, which is accelerated by fast Fourier Transform. Comparing to the conventional molecular simulations, the advantage of the accelerated classical density functional theory is the calculation speed, especially for simple small molecule systems, which makes the high-throughput screening on MOF materials feasible. However, it appears that there is a lack of efficient method to deal with the complicated molecules. How to construct a reasonable free energy functional of complicated fluid is the main challenge to state of art classical density functional theory. In a word, the improvement of CDFT theory and the combination of CDFT and molecular simulation are the two main ways for CDFT to predict gas adsorption in MOF.

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

Process of metal−organic framework (MOF)/covalent−organic framework (COF) hybrids-based derivatives and their applications on energy transfer and storage

Nanoscale ◽  
2022 ◽  
Author(s):  
Bingbing Cui ◽  
Guo-Dong Fu
Keyword(s):  
Renewable Energy ◽  
Energy Transfer ◽  
Fossil Fuel ◽  
Metal Organic Framework ◽  
Renewable Energy Sources ◽  
Environmental Issues ◽  
Energy Sources ◽  
Metal Organic ◽  
And Storage ◽  
Organic Framework

The fossil-fuel shortage and severe environmental issues have posed ever-increasing demands on clean and renewable energy sources, for which the exploration of electrocatalysts has been in a big challenge toward...

scholarly journals Metal-Organic-Framework-Based Materials as Platforms for Renewable Energy and Environmental Applications

Joule ◽  
2017 ◽  
Vol 1 (1) ◽  
pp. 77-107 ◽  
Author(s):  
Huabin Zhang ◽  
Jianwei Nai ◽  
Le Yu ◽  
Xiong Wen (David) Lou
Keyword(s):  
Renewable Energy ◽  
Metal Organic Framework ◽  
Environmental Applications ◽  
Metal Organic ◽  
Organic Framework

Metal-organic framework–based materials and renewable energy

2021 ◽  
pp. 153-166
Author(s):  
Prasun Banerjee ◽  
Adolfo Franco ◽  
K. Chandra Babu Naidu ◽  
Anish Khan ◽  
Abdullah M. Asiri ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Metal Organic Framework ◽  
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>

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