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Molecular Simulation Volume 44, 2018 - Issue 15
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Articles

Adsorption and diffusion of CO2 and CH4 in covalent organic frameworks: an MC/MD simulation study

Hongwei ZengState Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai, People’s Republic of ChinaView further author information
,
Yu LiuState Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai, People’s Republic of ChinaCorrespondence[email protected]
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&
Honglai LiuState Key Laboratory of Chemical Engineering and School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai, People’s Republic of ChinaView further author information
Pages 1244-1251 | Received 25 Aug 2017, Accepted 23 May 2018, Published online: 11 Jun 2018

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Maimoona Sharif, Xiaomei Wu, Yunsong Yu, Tingting Zhang & Zaoxiao Zhang. (2022) Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation. Molecular Simulation 48:6, pages 484-494.
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Articles from other publishers (10)

Huili Zhang, Sen Liu, Lu Wang, Hongxu Fang, Xiaokun Yue, Zhaojie Wang, Shuxian Wei, Siyuan Liu & Xiaoqing Lu. (2024) Ultrahigh performance CO2 capture and separation in alkali metal anchored 2D-COF. Separation and Purification Technology 333, pages 125937.
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Chenghao Yu, Chang Lu, Xinwei Wang, Wenteng Zhou, Zhengda Yang, Xichong Yu, Enwei Wang & Riyi Lin. (2023) Simulation Study of Mass Transfer Characteristics of CH 4 /CO 2 Separation in Multiple Types of Covalent Organic Framework Membrane Materials . Industrial & Engineering Chemistry Research 62:31, pages 12291-12304.
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Mobin Safarzadeh Khosrowshahi, Mohammad Ali Abdol, Hossein Mashhadimoslem, Elnaz Khakpour, Hosein Banna Motejadded Emrooz, Sadegh Sadeghzadeh & Ahad Ghaemi. (2022) The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations. Scientific Reports 12:1.
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Muhammad A. Rahman, Connor Jaymes Dionne & Ashutosh Giri. (2022) Pore Size Dictates Anisotropic Thermal Conductivity of Two-Dimensional Covalent Organic Frameworks with Adsorbed Gases. ACS Applied Materials & Interfaces 14:18, pages 21687-21695.
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Christopher Kessler, Johannes Eller, Joachim Gross & Niels Hansen. (2021) Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations. Microporous and Mesoporous Materials 324, pages 111263.
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Ru‐Shuai Liu, Xiao‐Dong Shi, Cheng‐Tong Wang, Yu‐Zhou Gao, Shuang Xu, Guang‐Ping Hao, Shaoyun Chen & An‐Hui Lu. (2021) Advances in Post‐Combustion CO 2 Capture by Physical Adsorption: From Materials Innovation to Separation Practice . ChemSusChem 14:6, pages 1428-1471.
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Yaset M. Acevedo, Nikita Sengar, Meng Min & Paulette Clancy. (2020) Transferable Molecular Model of Woven Covalent Organic Framework Materials. ACS Applied Materials & Interfaces 12:43, pages 48957-48968.
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Gokhan Onder Aksu, Hilal Daglar, Cigdem Altintas & Seda Keskin. (2020) Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO 2 /H 2 Separation . The Journal of Physical Chemistry C 124:41, pages 22577-22590.
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Evelyn Ploetz, Hanna Engelke, Ulrich Lächelt & Stefan Wuttke. (2020) The Chemistry of Reticular Framework Nanoparticles: MOF, ZIF, and COF Materials. Advanced Functional Materials 30:41, pages 1909062.
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Maryam Pardakhti, Tahereh Jafari, Zachary Tobin, Biswanath Dutta, Ehsan Moharreri, Nikoo S. Shemshaki, Steven Suib & Ranjan Srivastava. (2019) Trends in Solid Adsorbent Materials Development for CO 2 Capture . ACS Applied Materials & Interfaces 11:38, pages 34533-34559.
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