ADSORPTION IN ENERGETICALLY HETEROGENEOUS SLIT-LIKE PORES - COMPARISON OF DENSITY-FUNCTIONAL THEORY AND COMPUTER-SIMULATIONS

被引：30

作者：

CHMIEL, G

LAJTAR, L

SOKOLOWSKI, S

PATRYKIEJEW, A

机构：

[1] MARIE CURIE SKLODOWSKA UNIV, FAC CHEM, COMP LAB, PL-20031 LUBLIN, POLAND

[2] MARIE CURIE SKLODOWSKA UNIV, FAC CHEM, DEPT CHEM PHYS, PL-20031 LUBLIN, POLAND

[3] FORSCHUNGSZENTRUM JULICH, HLRZ, W-5160 JULICH, GERMANY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1994年 / 90卷 / 08期

关键词：

D O I：

10.1039/ft9949001153

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：

We present a comparison of density functional theory results with Monte Carlo calculations of adsorption in narrow, slit-like pores with energetically heterogeneous walls. The calculations have been carried out assuming Gaussian distribution of the adsorption energy and random topography of adsorbing sites. We have found a reasonable agreement between theoretical predictions and computer simulations.

引用

页码：1153 / 1156

页数：4

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