Journal of Zhejiang University SCIENCE A
ISSN 1009-3095(Print), 1862-1775(Online), Monthly

2007   Vol. 8   No. 2   p. 331~334

[ Home Page ]   |   [ PDF Full Text ]

Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials

LI Wen-zhuo, CHE Yu-liang, LIU Zi-yang^†‡, ZHANG Dan

(Department of Chemistry, Zhejiang University, Hangzhou 310027, China)
^‡ Corresponding Author
^†E-mail: zyliu@zju.edu.cn
Received Nov. 10, 2006 revision accepted Jan. 4, 2007

Abstract: The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials (PLMs) with three different porosities Ψ=0.98, 0.94 and 0.87, and three pore widths H=1.02, 1.70 and 2.38 nm at temperature T=300 K were simulated by using configurational-bias Monte Carlo (CBMC) techniques in grand canonical ensemble. A grid model was employed to calculate the interaction between a fluid molecule and two layered boards here. For alkane mixtures, the n-heptane, the longest chain component in alkane mixtures, is preferentially adsorbed at low pressures, with its adsorption increasing and then decreasing as the pressure increases continuously while the n-pentane, the shortest chain component in alkane mixtures, is still adsorbed at high pressures; the adsorption of the longest chain component of alkane mixtures increases as the pore width and the porosity of PLMs increase.

Key words: Molecular simulation, Alkane mixtures, Pillared layered materials (PLMs)
doi:10.1631/jzus.2007.A0331             CLC number: O61; O64

References:

[1] Baksh, M.S.A., Kikkinides, E.S., Yang, R.T., 1992. Characterization by physisorption of a new class of microporous adsorbents: pillared clays. Industrial & Engineering Chemistry Research, 31(9):2181-2189.

[2] Cao, D.P., Wang, W.C., Duan, X., 2002. Grand Canonical Monte Carlo simulation for determination of optimum parameters for adsorption of supercritical methane in pillared layered pores. Journal of Colloid and Interface Science, 254(1):1-7.

[3] Jeanneret, J.J., 1997. Handbook of Petroleum Refining Processes. Myers, R.A. (Ed.), McGraw-Hill, New York.

[4] Li, W.Z., Qin, C.G.., Lü, C.S., Li, L.S., Chen, J.S., 2004. Eu³⁺ and Lysine co-intercalated α-Zirconium phosphate and its catalytic activity for copolymerization of propylene oxide and CO₂. Catalysis Letters, 94(1/2):95-102.

[5] Lu, L.H., Wang, Q., Liu, Y.C., 2003. Adsorption and separation of ternary and quaternary mixtures of short linear alkanes in zeolites by molecular simulation. Langmuir, 19(25):10617-10623.

[6] Talbot, J., 1997. Analysis of adsorption selectivity in a one-dimensional model system. AIChE Journal, 43(10):2471-2478.

[7] Vlugt, T.J.H., Krishna, R., Smit, B., 1999. Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite. Journal of Physical Chemistry B, 103(7):1102-1118.

[8] Yang, Q., Bu, X., Zhong, C., Li, Y.G., 2005. Molecular simulation of adsorption of HCFC-22 in pillared clays. AIChE Journal, 51(1):281-291.