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Acta Physico-Chimica Sinica  2002, Vol. 18 Issue (08): 680-685    DOI: 10.3866/PKU.WHXB20020803
Article     
Molecular Simulation on Adsorption of Methane in Mesopore MCM-41
Zhang Xian-Ren;Wang Wen-Chuan
College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029
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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 wordsMethane      Adsorption      MCM-41      Computer simulation     
Received: 12 December 2001      Published: 15 August 2002
Corresponding Authors: Wang Wen-Chuan     E-mail: wangwc@buct.edu.cn
Cite this article:

Zhang Xian-Ren;Wang Wen-Chuan. Molecular Simulation on Adsorption of Methane in Mesopore MCM-41. Acta Physico-Chimica Sinica, 2002, 18(08): 680-685.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20020803     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2002/V18/I08/680

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