Accelerating Discovery of Metal–Organic Frameworks for Methane Adsorption with Hierarchical Screening and Deep Learning

2020 ◽  
Vol 12 (47) ◽  
pp. 52797-52807
Author(s):  
Ruihan Wang ◽  
Yeshuang Zhong ◽  
Leming Bi ◽  
Mingli Yang ◽  
Dingguo Xu
Keyword(s):  
Deep Learning ◽  
Metal Organic Frameworks ◽  
Methane Adsorption ◽  
Metal Organic

Hydrogen and Methane Adsorption in Metal−Organic Frameworks:  A High-Pressure Volumetric Study

2007 ◽  
Vol 111 (44) ◽  
pp. 16131-16137 ◽  
Author(s):  
Wei Zhou ◽  
Hui Wu ◽  
Michael R. Hartman ◽  
Taner Yildirim
Keyword(s):  
High Pressure ◽  
Metal Organic Frameworks ◽  
Methane Adsorption ◽  
Volumetric Study ◽  
Metal Organic

scholarly journals Predicting the Features of Methane Adsorption in Large Pore Metal-Organic Frameworks for Energy Storage

Nanomaterials ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 818 ◽  
Author(s):  
George Manos ◽  
Lawrence Dunne
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Methane Adsorption ◽  
Energy Applications ◽  
Adsorbed Gas ◽  
Theoretical Approaches ◽  
Large Pore ◽  
Metal Organic ◽  
Computer Simulation Studies

Currently, metal-organic frameworks (MOFs) are receiving significant attention as part of an international push to use their special properties in an extensive variety of energy applications. In particular, MOFs have exceptional potential for gas storage especially for methane and hydrogen for automobiles. However, using theoretical approaches to investigate this important problem presents various difficulties. Here we present the outcomes of a basic theoretical investigation into methane adsorption in large pore MOFs with the aim of capturing the unique features of this phenomenon. We have developed a pseudo one-dimensional statistical mechanical theory of adsorption of gas in a MOF with both narrow and large pores, which is solved exactly using a transfer matrix technique in the Osmotic Ensemble (OE). The theory effectively describes the distinctive features of adsorption of gas isotherms in MOFs. The characteristic forms of adsorption isotherms in MOFs reflect changes in structure caused by adsorption of gas and compressive stress. Of extraordinary importance for gas storage for energy applications, we find two regimes of Negative gas adsorption (NGA) where gas pressure causes the MOF to transform from the large pore to the narrow pore structure. These transformations can be induced by mechanical compression and conceivably used in an engine to discharge adsorbed gas from the MOF. The elements which govern NGA in MOFs with large pores are identified. Our study may help guide the difficult program of work for computer simulation studies of gas storage in MOFs with large pores.

Methane adsorption in several series of newly synthesised metal-organic frameworks: a molecular simulation study

2010 ◽  
Vol 36 (9) ◽  
pp. 682-692 ◽  
Author(s):  
Qingguo Ye ◽  
Shuyun Yan ◽  
Dahuan Liu ◽  
Qingyuan Yang ◽  
Chongli Zhong
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Metal Organic Frameworks ◽  
Methane Adsorption ◽  
Metal Organic

scholarly journals Methane Adsorption in Metal–Organic Frameworks Containing Nanographene Linkers: A Computational Study

2014 ◽  
Vol 118 (29) ◽  
pp. 15573-15580 ◽  
Author(s):  
Elena Bichoutskaia ◽  
Mikhail Suyetin ◽  
Michelle Bound ◽  
Yong Yan ◽  
Martin Schröder
Keyword(s):  
Computational Study ◽  
Metal Organic Frameworks ◽  
Methane Adsorption ◽  
Metal Organic

A Multifaceted Study of Methane Adsorption in Metal-Organic Frameworks by Using Three Complementary Techniques

2018 ◽  
Vol 24 (31) ◽  
pp. 7866-7881 ◽  
Author(s):  
Yue Zhang ◽  
Bryan E. G. Lucier ◽  
Michael Fischer ◽  
Zhehong Gan ◽  
Paul D. Boyle ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Methane Adsorption ◽  
Metal Organic ◽  
Complementary Techniques
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