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

Authors
CHMIEL G LAJTAR L SOKOLOWSKI S PATRYKIEJEW A
Citation
G. Chmiel et al., ADSORPTION IN ENERGETICALLY HETEROGENEOUS SLIT-LIKE PORES - COMPARISON OF DENSITY-FUNCTIONAL THEORY AND COMPUTER-SIMULATIONS, Journal of the Chemical Society. Faraday transactions, 90(8), 1994, pp. 1153-1156
Citations number
28
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
90
Issue
8
Year of publication
1994
Pages
1153 - 1156
Database
ISI
SICI code
0956-5000(1994)90:8<1153:AIEHSP>2.0.ZU;2-V
Abstract
We present a comparison of density functional theory results with Mont e Carlo calculations of adsorption in narrow, slit-like pores with ene rgetically heterogeneous walls. The calculations have been carried out assuming Gaussian distribution of the adsorption energy and random to pography of adsorbing sites. We have found a reasonable agreement betw een theoretical predictions and computer simulations.