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
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页码:1153 / 1156
页数:4
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