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Molecular Simulation Volume 37, 2011 - Issue 7: Recent Advances in Molecular Simulation. Guest Editor Jerome Delhomelle
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Original Articles

On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen

Nethika S. Suraweera Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN, 37996, USA
,
Ruichang Xiong Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN, 37996, USA
,
J. P. Luna Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN, 37996, USA
,
Donald M. Nicholson Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37830-8026, USA
&
David J. Keffer Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN, 37996, USACorrespondence[email protected]
Pages 621-639 | Received 09 Dec 2010, Accepted 29 Jan 2011, Published online: 08 Jun 2011

Citations (12)

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Read on this site (3)

Nethika S. Suraweera, Austin A. Albert, Michael E. Peretich, Joshua Abbott, James R. Humble, Craig E. Barnes & David J. Keffer. (2014) Methane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica. Molecular Simulation 40:7-9, pages 618-633.
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Seda Keskin. (2013) Gas adsorption and diffusion in a highly CO2 selective metal–organic framework: molecular simulations. Molecular Simulation 39:1, pages 14-24.
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Mahmoud Rahmati & Hamid Modarress. (2012) The effects of structural parameters of zeolite on the adsorption of hydrogen: a molecular simulation study. Molecular Simulation 38:13, pages 1038-1047.
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Articles from other publishers (9)

Viktor Kudiiarov, Jinzhe Lyu, Oleg Semyonov, Andrey Lider, Somboon Chaemchuen & Francis Verpoort. (2021) Prospects of hybrid materials composed of MOFs and hydride-forming metal nanoparticles for light-duty vehicle hydrogen storage. Applied Materials Today 25, pages 101208.
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Lingli Kong & Hertanto Adidharma. (2019) A new adsorption model based on generalized van der Waals partition function for the description of all types of adsorption isotherms. Chemical Engineering Journal 375, pages 122112.
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Lingli Kong & Hertanto Adidharma. (2019) A generalized van der Waals model for light gas adsorption prediction in IRMOFs. Physical Chemistry Chemical Physics 21:17, pages 8906-8914.
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Xiuqin Dong, Wenzhe Hao, Zhongdong Gan, Yifei Chen & Minhua Zhang. (2019) Trace Benzene Separation from Vinyl Acetate: A Multiscale Simulation Study. Industrial & Engineering Chemistry Research 58:16, pages 6662-6669.
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N. Farzi, N. Salehi & H. Sabzyan. (2017) Diffusion of hydrogen molecules in MOF-508a with a reversible open-dense framework: A computational study. Chemical Physics Letters 686, pages 26-33.
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Xue-Dan Song, Se Wang, Ce Hao & Jie-Shan Qiu. (2014) Investigation of SO2 gas adsorption in metal–organic frameworks by molecular simulation. Inorganic Chemistry Communications 46, pages 277-281.
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Nethika S. Suraweera, Craig E. Barnes & David J. Keffer. (2014) The Adsorption Properties of Amorphous, Metal-Decorated Microporous Silsesquioxanes for Mixtures of Carbon Dioxide, Methane and Hydrogen. The Journal of Physical Chemistry C 118:24, pages 13008-13017.
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Nethika S. Suraweera, Austin A. Albert, James R. Humble, Craig E. Barnes & David J. Keffer. (2014) Hydrogen adsorption and diffusion in amorphous, metal-decorated nanoporous silica. International Journal of Hydrogen Energy 39:17, pages 9241-9253.
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Qingyuan Yang, Dahuan Liu, Chongli Zhong & Jian-Rong Li. (2013) Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations. Chemical Reviews 113:10, pages 8261-8323.
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