Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (08): 680-685.doi: 10.3866/PKU.WHXB20020803

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Molecular Simulation on Adsorption of Methane in Mesopore MCM-41

Zhang Xian-Ren;Wang Wen-Chuan   

  1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029
  • Received:2001-12-12 Revised:2002-01-16 Published:2002-08-15
  • Contact: Wang Wen-Chuan E-mail:wangwc@buct.edu.cn

Abstract: Using grand canonical ensemble Monte Carlo method, adsorption isotherms, phase transition behaviors and structures of methane adsorbed in two pores of MCM-41, with 3.5 and 5.0 nm diameters, at 74.05 K and 300 K have been simulated. It is found that capillary condensation occurs at a lower chemical potential for the smaller MCM-41 at 74.05 K, compared that with the pore of 5.0 nm. For the two pore sizes in this study, hysteresis loops of capillary condensations are so wide that layering transitions are found within them. In the two MCM-41 pores at 74.05 K, a highly ordered structure for methane molecules in 3.5 nm pores is observed, in contrast to less ordered arrangement of the molecules for the 5.0 nm pore. When the temperature is increased to 300 K, only methane molecules near the walls of MCM-41 are arranged in order, while the molecules near the centers of pores are arranged almost randomly.

Key words: Methane, Adsorption, MCM-41, Computer simulation