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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2015,Vol.31>> Issue(4)>> 660-666     doi: 10.3866/PKU.WHXB201501291         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Molecular Simulation of Adsorption and Separation Performances for CO2/CH4 Mixtures in Graphene/Nanotube Hybrid Structures
LEI Guang-Ping, LIU Chao, XIE Hui
Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, Chongqing University, Chongqing 400030, P. R. China
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The adsorption and separation behaviors of CO2 and CH4 binary mixture in graphene/nanotube hybrid structures (GNHSs) are investigated by grand canonical Monte Carlo (GCMC) combined with molecular dynamics (MD) simulations. CO2 is preferentially adsorbed in the adsorbents. Compared with a (6, 6) SWCNT (single walled carbon nanotube), GNHSs show improved separation performance. As the temperature rises, the loading of CO2 reduces rapidly while the loading of CH4 first increases before being reduced. Finally, the kinetic parameters of CO2 and CH4, such as self-diffusivity and residence time, are calculated by MD simulation. The CO2 molecules diffusing in the GNHS need to overcome a higher barrier relative to that for CH4. The diffusion of the two components in the adsorption layer outside of adsorbent also influences the separation of the mixture.



Keywords: Graphene/nanotube hybrid structure   Adsorption isotherm   Residence time   Adsorption selectivity   Adsorption coefficient  
Received: 2014-09-24 Accepted: 2015-01-28 Publication Date (Web): 2015-01-29
Corresponding Authors: LIU Chao Email: liuchao@cqu.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (51206195).

Cite this article: LEI Guang-Ping, LIU Chao, XIE Hui. Molecular Simulation of Adsorption and Separation Performances for CO2/CH4 Mixtures in Graphene/Nanotube Hybrid Structures[J]. Acta Phys. -Chim. Sin., 2015,31 (4): 660-666.    doi: 10.3866/PKU.WHXB201501291

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