Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (09): 2065-2071.doi: 10.3866/PKU.WHXB20110919

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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. 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
  • Received:2011-04-20 Revised:2011-06-08 Published:2011-08-26
  • Contact: PENG Xuan E-mail:pengxuan@mail.buct.edu.cn
  • Supported by:

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

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 words: Grand canonical ensemble Monte Carlo, Adsorption selectivity, Ideal adsorption solution theory, Methane, Carbon dioxide, Nitrogen, CMK-3

MSC2000: 

  • O647