Application of the fundamental measure density functional theory to the adsorption in cylindrical pores

被引:28
|
作者
Figueroa-Gerstenmaier, S
Blas, FJ
Avalos, JB
Vega, LF
机构
[1] Univ Rovira & Virgili, ETSEQ, Dept Engn Quim, Tarragona, Spain
[2] Univ Huelva, Fac Ciencias Expt, Dept Fis Aplicada, Huelva 21071, Spain
来源
JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 02期
关键词
D O I
10.1063/1.1522393
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this work we have implemented the fundamental-measure density functional theory due to Kierlik and Rosinberg to describe the adsorption of Lennard-Jones molecules in cylindrical pores. The accuracy of the theory in predicting adsorption isotherms and particle density profiles is checked by comparison with grand canonical Monte Carlo simulations for a wide range of pore sizes, showing very good agreement in all cases. In addition, the theory has been applied to the adsorption in slitlike pores to study the influence of the pore geometry on this property. The results indicate that the confinement of the cylindrical geometry introduces significant differences in the shape of the adsorption isotherms and density profiles. These differences are relevant for the characterization of porous materials. (C) 2003 American Institute of Physics.
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页码:830 / 842
页数:13
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