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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2011,Vol.27>> Issue(09)>> 2065-2071     doi: 10.3866/PKU.WHXB20110919         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Adsorption and Separation of CO2/CH4/N2 Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3
PENG Xuan1, ZHANG Qin-Xue2,3, CHENG Xuan3, CAO Da-Peng3
1. College of Information Science and Technology, Beijing University of Chemical Technology, Beijing 100029, P. R. China;
2. College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China;
3. Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology, Beijing 100029, P. R. China
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The adsorption and separation of natural gas in the ordered mesoporous carbon material CMK-3 was investigated by molecular simulation and adsorption theory. Grand canonical ensemble Monte Carlo (GCMC) simulations show that a maximum excess uptake of 10.07 and 14.85 mmol·g-1 is obtained at the optimum temperature and pressure of 208 K, 4 MPa for CH4 and 298 K, 6 MPa for CO2 adsorption, respectively. Based on the dual-site Langmuir-Freundlich (DSLF) model, ideal adsorption solution theory (IAST) was used to predict the adsorption and separation of binary mixtures. The adsorption selectivity of SCO2/CH4 is approximately the same as that of SCH4/N2, with a value of about 3 at 298 K and 4 MPa while the highest CO2 selectivity of 7.5 was found in the N2-CO2 system under the same conditions. This indicates that the CMK-3 material is a promising candidate for natural gas separation.

Keywords: Grand canonical ensemble Monte Carlo   Adsorption selectivity   Ideal adsorption solution theory   Methane   Carbon dioxide   Nitrogen   CMK-3  
Received: 2011-04-20 Accepted: 2011-06-08 Publication Date (Web): 2011-07-12
Corresponding Authors: PENG Xuan Email: pengxuan@mail.buct.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (20806003).

Cite this article: PENG Xuan, ZHANG Qin-Xue, CHENG Xuan, CAO Da-Peng. Adsorption and Separation of CO2/CH4/N2 Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3[J]. Acta Phys. -Chim. Sin., 2011,27 (09): 2065-2071.    doi: 10.3866/PKU.WHXB20110919
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88. Zhou Ling-Ping;Li Wei;Tao Ke-Yi;Li He-Xuan;Li Xuan-Wen.The Stability with Time-on-Stream of NaBr-Promoted KY Zeolite Catalyst for the Oxidative Methylation of Toluene with Methane[J]. Acta Phys. -Chim. Sin., 2002,18(10): 916-919
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