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Acta Phys. Chim. Si.n  2011, Vol. 27 Issue (09): 2065-2071    DOI: 10.3866/PKU.WHXB20110919
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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Abstract  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.

Key wordsGrand canonical ensemble Monte Carlo      Adsorption selectivity      Ideal adsorption solution theory      Methane      Carbon dioxide      Nitrogen      CMK-3     
Received: 20 April 2011      Published: 12 July 2011
MSC2000:  O647  
  O641  
Fund:  

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

Corresponding Authors: PENG Xuan     E-mail: pengxuan@mail.buct.edu.cn
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. Acta Phys. Chim. Si.n, 2011, 27(09): 2065-2071.

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http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20110919     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I09/2065

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