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

2021 ◽  
Author(s):  
Eyas Mahmoud
Keyword(s):  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic ◽  
Ch4 Storage

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 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.

Characteristic study of irregularity measures of some nanotubes

2019 ◽  
Vol 97 (10) ◽  
pp. 1125-1132 ◽  
Author(s):  
Zahid Iqbal ◽  
Adnan Aslam ◽  
Muhammad Ishaq ◽  
Muhammad Aamir
Keyword(s):  
Quantitative Structure ◽  
Structure Property ◽  
Know How ◽  
Molecular Graphs ◽  
Irregularity Index ◽  
Structure Property Relationships ◽  
Boiling Points ◽  
Quantitative Structure Property Relationships ◽  
Quantitative Structure Activity Relationships ◽  
Vertex Degrees

In many applications and problems in material engineering and chemistry, it is valuable to know how irregular a given molecular structure is. Furthermore, measures of the irregularity of underlying molecular graphs could be helpful for quantitative structure property relationships and quantitative structure-activity relationships studies, and for determining and expressing chemical and physical properties, such as toxicity, resistance, and melting and boiling points. Here we explore the following three irregularity measures: the irregularity index by Albertson, the total irregularity, and the variance of vertex degrees. Using graph structural analysis and derivation, we compute the above-mentioned irregularity measures of several molecular graphs of nanotubes.

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