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Journal of Zhejiang University-SCIENCE A

, Volume 8, Issue 2, pp 331–334 | Cite as

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

  • Li Wen-zhuo 
  • Che Yu-liang 
  • Liu Zi-yang 
  • Zhang Dan 
Note

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 Ω=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) 

CLC number

O61 O64 

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Li Wen-zhuo 
    • 1
  • Che Yu-liang 
    • 1
  • Liu Zi-yang 
    • 1
  • Zhang Dan 
    • 1
  1. 1.Department of ChemistryZhejiang UniversityHangzhouChina

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