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Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials
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LI Wen-zhuo, CHE Yu-liang, LIU Zi-yang, ZHANG Dan. Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials[J]. Journal of Zhejiang University Science A, 2007, 8(2): 331-334.
@article{title="Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials",
author="LI Wen-zhuo, CHE Yu-liang, LIU Zi-yang, ZHANG Dan",
journal="Journal of Zhejiang University Science A",
volume="8",
number="2",
pages="331-334",
year="2007",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2007.A0331"
}
%0 Journal Article
%T Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials
%A LI Wen-zhuo
%A CHE Yu-liang
%A LIU Zi-yang
%A ZHANG Dan
%J Journal of Zhejiang University SCIENCE A
%V 8
%N 2
%P 331-334
%@ 1673-565X
%D 2007
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2007.A0331
TY - JOUR
T1 - Molecular simulation of the adsorption of linear alkane mixtures in pillared layered materials
A1 - LI Wen-zhuo
A1 - CHE Yu-liang
A1 - LIU Zi-yang
A1 - ZHANG Dan
J0 - Journal of Zhejiang University Science A
VL - 8
IS - 2
SP - 331
EP - 334
%@ 1673-565X
Y1 - 2007
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2007.A0331
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.
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