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Molecular Simulation Volume 37, 2011 - Issue 13
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Original Articles

Molecular simulation of CO2, N2 and CH4 adsorption and separation in ZIF-78 and ZIF-79

Bo Li Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Zhejiang, 315201, P.R. China
,
Shihao Wei Faculty of Science, Ningbo University, Zhejiang, 315211, P.R. China
&
Liang Chen Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Zhejiang, 315201, P.R. ChinaCorrespondence[email protected]
Pages 1131-1142 | Received 20 Dec 2010, Accepted 10 Apr 2011, Published online: 15 Aug 2011

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Juan Du, Dongjie Ge & Xuemei Yang. (2023) Microporous Gd(III)-MOF with imidazole decorated pores for selective CO2 adsorption and molecular docking study. Journal of Coordination Chemistry 76:7-8, pages 998-1006.
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Promit Ray, Satyanarayana Bonakala & Sundaram Balasubramanian. (2017) Modelling adsorption in fluorinated TKL MOFs. Molecular Simulation 43:3, pages 213-221.
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Shaji Chempath, Tina Düren, Lev Sarkisov & Randall Q. Snurr. (2013) Experiences with the publicly available multipurpose simulation code, Music. Molecular Simulation 39:14-15, pages 1223-1232.
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Articles from other publishers (22)

Alireza Torkashvand, Mohammad Reza Moradi & Ahad Ghaemi. (2023) Amine grafting of carbazole-based hypercrosslinked polymer as an adsorbent to enhance CO2 capture. Case Studies in Chemical and Environmental Engineering 8, pages 100472.
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R. Chanajaree, T. Chokbunpiam, J. Kärger, S. Hannongbua & S. Fritzsche. (2019) Investigating adsorption- and diffusion selectivity of CO2 and CH4 from air on zeolitic imidazolate Framework-78 using molecular simulations. Microporous and Mesoporous Materials 274, pages 266-276.
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Benjawan Kaewruksa, Viwat Vchirawongkwin & Vithaya Ruangpornvisuti. (2018) Adsorption of propane and propylene in zeolitic imidazolate framework ZIF-8 pore: periodic SCC-DFTB method. Adsorption 24:7, pages 691-701.
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Hongda Zhang, Benjamin J. Bucior & Randall Q. Snurr. 2018. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials 99 149 .
Yadong Zhang, Zhaoshun Meng, Qi Shi, Haiqi Gao, Yuzhen Liu, Yunhui Wang, Dewei Rao, Kaiming Deng & Ruifeng Lu. (2017) Nanoporous MoS 2 monolayer as a promising membrane for purifying hydrogen and enriching methane . Journal of Physics: Condensed Matter 29:37, pages 375201.
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B. T. Koo, R. F. Heden & P. Clancy. (2017) Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomers. Physical Chemistry Chemical Physics 19:15, pages 9745-9754.
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Anastasios Gotzias. (2017) The effect of gme topology on multicomponent adsorption in zeolitic imidazolate frameworks. Physical Chemistry Chemical Physics 19:1, pages 871-877.
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Zana Hassan Rada, Hussein Rasool Abid, Jin Shang, Hongqi Sun, Yingdian He, Paul Webley, Shaomin Liu & Shaobin Wang. (2016) Functionalized UiO-66 by Single and Binary (OH) 2 and NO 2 Groups for Uptake of CO 2 and CH 4 . Industrial & Engineering Chemistry Research 55:29, pages 7924-7932.
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David Danaci, Ranjeet Singh, Penny Xiao & Paul A. Webley. (2015) Assessment of ZIF materials for CO2 capture from high pressure natural gas streams. Chemical Engineering Journal 280, pages 486-493.
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M. Althaf Hussain, Yarasi Soujanya & G. Narahari Sastry. (2015) Computational Design of Functionalized Imidazolate Linkers of Zeolitic Imidazolate Frameworks for Enhanced CO 2 Adsorption . The Journal of Physical Chemistry C 119:41, pages 23607-23618.
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Aydin Ozcan & Seda Keskin. (2015) Effects of molecular simulation parameters on predicting gas separation performance of ZIFs. Journal of Chemical Technology & Biotechnology 90:9, pages 1707-1718.
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Seda Keskin. 2015. Metal-Organic Frameworks. Metal-Organic Frameworks 339 379 .
Carlos Nieto-Draghi & Javier Pérez-Pellitero. 2015. Metal-Organic Frameworks. Metal-Organic Frameworks 381 418 .
Keith G. RayDavid L. OlmstedJessica M. R. BurtonYao Houndonougbo, Brian B. Laird & Mark Asta. (2014) Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics. Chemistry of Materials 26:13, pages 3976-3985.
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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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Keith G. Ray, David L. Olmsted, Yao Houndonougbo, Brian B. Laird & Mark Asta. (2013) Origins of CH 4 /CO 2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study . The Journal of Physical Chemistry C 117:28, pages 14642-14651.
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Yao Houndonougbo, Christopher Signer, Ning He, William Morris, Hiroyasu Furukawa, Keith G. Ray, David L. Olmsted, Mark Asta, Brian B. Laird & Omar M. Yaghi. (2013) A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry C 117:20, pages 10326-10335.
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William Morris, Ning He, Keith G. Ray, Peter Klonowski, Hiroyasu Furukawa, Isaak N. Daniels, Yao A. Houndonougbo, Mark Asta, Omar M. Yaghi & Brian B. Laird. (2012) A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry C 116:45, pages 24084-24090.
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Hongliang Huang, Wenjuan Zhang, Dahuan Liu & Chongli Zhong. (2012) Understanding the Effect of Trace Amount of Water on CO 2 Capture in Natural Gas Upgrading in Metal–Organic Frameworks: A Molecular Simulation Study . Industrial & Engineering Chemistry Research 51:30, pages 10031-10038.
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Erhan Atci & Seda Keskin. (2012) Understanding the Potential of Zeolite Imidazolate Framework Membranes in Gas Separations Using Atomically Detailed Calculations. The Journal of Physical Chemistry C 116:29, pages 15525-15537.
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Keith G. Ray, David Olmsted, Ning He, Yao Houndonougbo, Brian B. Laird & Mark Asta. (2012) van der Waals density functional study of CO binding in zeolitic imidazolate frameworks . Physical Review B 85:8.
Crossref
Chenggang Zhou, Lujie Cao, Shihao Wei, Qiuju Zhang & Liang Chen. (2011) A first principles study of gas adsorption on charged CuBTC. Computational and Theoretical Chemistry 976:1-3, pages 153-160.
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