Highly selective 3D porous graphene membrane for organic gas separation derived from polyphenylene |
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| Affiliation: | 1. General Education Department, Sichuan Police College, Luzhou, 646000, China;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China;1. Advanced Membrane Technology Research Centre (AMTEC), Universiti Teknologi Malaysia, 81310 Skudai, Johor Darul Takzim, Malaysia;2. Faculty of Chemical and Energy Engineering (FCEE), Universiti Teknologi Malaysia, 81310 Skudai, Johor Darul Takzim, Malaysia;1. TH Köln, Betzdorfer Str. 2, 50679 Cologne, Germany;2. Fraunhofer IKTS, Michael-Faraday-Str.1, 07629 Hermsdorf, Germany;3. TU Berlin, Straße des 17. Juni 135, 10623 Berlin, Germany;1. School of Petrochemical Engineering, Shenyang University of Technology, Liaoyang, 111003, China;2. Carbon Research Laboratory, State Key Lab of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, China;3. State Key Laboratory of Chemical Resource Engineering, College of Chemical Engineering, Beijing University of Chemical Technology, Beijing, 100029, China;1. Research Institute of Special Chemicals, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China;2. State Key Laboratory of Organic-Inorganic Composites and Beijing Advanced Innovation, Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China |
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| Abstract: | In this paper, a 3D nanoporous carbon molecular sieve (CMS) membrane is proposed to investigate the diffusion and separation properties of ethylene/methane and ethylene/acetylene binary mixtures permeating through the structural deformated carbon nanotube (CNT) channels. Combining the results obtained from density functional theory (DFT) calculations and molecular dynamics (MD) simulations, we find that the organic gas permeability and selectivity can be effectively ameliorated by fine-tuning the geometric structure of CNTs gas separation channels. By virtue of the intrinsic structural characteristics, this hybrid CMS configuration established elliptical cylinder channels to separate the organic gas molecules with similar molecular size. Compared with channels with a circular cross section, the gas selectivity for channels with an elliptical cross section is larger, and it increases with an increasing pressure. The selectivity of ethylene over acetylene (methane) increased to ~13.8 (5.5) in deformed CNTs channels, which is more than doubled over the original CNT channels. This distinguished hybridization configuration may pave a promising avenue to utilize gas separation materials. |
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| Keywords: | Carbon molecular sieve membrane Gas separation Structural deformation DFT calculations MD simulations |
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