scholarly journals Screening of metal–organic frameworks for water adsorption heat transformation using structure–property relationships

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34621-34631
Author(s):  
Min Xu ◽  
Zhangli Liu ◽  
Xiulan Huai ◽  
Lanting Lou ◽  
Jiangfeng Guo
Keyword(s):  
Water Adsorption ◽  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Adsorption Performance ◽  
Structure Property Relationships ◽  
Structure Property Relationship ◽  
Physicochemical Features ◽  
Metal Organic ◽  
Heat Transformation

Quantitative structure–property relationship models that correlate the water adsorption performance of MOFs to their physicochemical features have been established.

scholarly journals Structure–property relationships of water adsorption in metal–organic frameworks

2014 ◽  
Vol 38 (7) ◽  
pp. 3102-3111 ◽  
Author(s):  
Jérôme Canivet ◽  
Jonathan Bonnefoy ◽  
Cécile Daniel ◽  
Alexandre Legrand ◽  
Benoit Coasne ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Solids ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Adsorption Behaviors ◽  
Metal Organic

Among porous solids, MOFs exhibit a wealth of water adsorption behaviors.

Structure–property relationship of metal–organic frameworks for alcohol-based adsorption-driven heat pumps via high-throughput computational screening

2019 ◽  
Vol 7 (13) ◽  
pp. 7470-7479 ◽  
Author(s):  
Wei Li ◽  
Xiaoxiao Xia ◽  
Meng Cao ◽  
Song Li
Keyword(s):  
High Throughput ◽  
Metal Organic Frameworks ◽  
Heat Pumps ◽  
Structure Property ◽  
P Adsorption ◽  
Adsorption Performance ◽  
Computational Screening ◽  
Structure Property Relationship ◽  
Metal Organic ◽  
Relationship Of

Adsorption-driven heat pumps (AHPs) based on metal–organic frameworks (MOFs) have been garnering rapidly growing research interests due to their outstanding adsorption performance.

scholarly journals Quantitative Structure–Property Relationships from Experiments for CH4 Storage and Delivery by Metal–Organic Frameworks

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 700
Author(s):  
Eyas Mahmoud
Keyword(s):  
Experimental Data ◽  
Pore Volume ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic ◽  
Ch4 Storage

Quantitative structure–property relationships (QSPRs) can be applied to metal–organic frameworks (MOFs) to allow for reasonable estimates to be made of the CH4 storage performance. QSPRs are available for CH4 storage of MOFs, but these were obtained from Grand Canonical Monte Carlo (GCMC) simulations which have come under scrutiny and of which the accuracy has been questioned. Here, QSPRs were developed from experimental data and insights are provided on how to improve storage and deliverable CH4 storage capacity based on material properties. Physical properties of MOFs, such as density, pore volume, and largest cavity diameter (LCD), and their significance for CH4 storage capacity were assessed. One relationship that was found is that CH4 gravimetric storage capacity is directly proportional to Brunauer–Emmett–Teller (BET) surface area (r2 > 90%). The QSPRs demonstrated the effect of van der Waals forces involved in CH4 adsorption. An assessment was made of the accuracy of QSPRs made by GCMC as compared to QSPRs derived from experimental data. Guidelines are provided for optimal design of MOFs, including density and pore volume. With the recent achievement of the gravimetric 2012 DOE CH4 storage target, the QSPRs presented here may allow for the prediction of structural descriptors for CH4 storage capacity and delivery.

scholarly journals On Topological Descriptors of Certain Metal-Organic Frameworks

2020 ◽  
Vol 2020 ◽  
pp. 1-12
Author(s):  
Peng Xu ◽  
Mehran Azeem ◽  
Muhammad Mubashir Izhar ◽  
Syed Mazhar Shah ◽  
Muhammad Ahsan Binyamin ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Topological Indices ◽  
Butylated Hydroxytoluene ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Modeling ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic ( M = Co , Fe, Mn, Cr) (MBHT) frameworks and M 1 TPyP − M 2 (TPyP =  5,10,15,20 -tetrakis(4-pyridyl)porphyrin and M 1 , M 2  = Fe and Co) MOFs.

scholarly journals Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14260-14267 ◽  
Author(s):  
Gemechis D. Degaga ◽  
Ravindra Pandey ◽  
Chansi Gupta ◽  
Lalit Bharadwaj
Keyword(s):  
Ab Initio ◽  
Electronic Property ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic ◽  
Organic Framework

The structure–property relationships of pristine and functionalized Zn-BTC (Zn3(BTC)2) metal–organic frameworks are investigated.

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