Adsorption in micropores (nanopores): a computer appraisal of the Dubinin equations

Do, D., Nicholson, D and Do, H. (2009) Adsorption in micropores (nanopores): a computer appraisal of the Dubinin equations. MOLECULAR SIMULATION, 35 1-2: 122-137. doi:10.1080/08927020802331349


Author Do, D.
Nicholson, D
Do, H.
Title Adsorption in micropores (nanopores): a computer appraisal of the Dubinin equations
Journal name MOLECULAR SIMULATION   Check publisher's open access policy
ISSN 0892-7022
Publication date 2009-01-01
Year available 2009
Sub-type Article (original research)
DOI 10.1080/08927020802331349
Volume 35
Issue 1-2
Start page 122
End page 137
Total pages 16
Editor Quirke, N.
Place of publication United Kingdom
Publisher Taylor & Francis Ltd.
Collection year 2010
Language eng
Subject C1
030603 Colloid and Surface Chemistry
970103 Expanding Knowledge in the Chemical Sciences
Abstract Monte Carlo computer simulation in simple pore models was used to investigate the pore filling mechanism proposed by Dubinin for adsorption in activated carbon. The first argument; that adsorption into micropores is primarily due to the potential field exerted by the solid is valid only for small micropores, and the second argument; that molecules fill the space and that the degree of filling depends on the adsorption potential (RTln (p0/p)) is partly true. We check the validity of the characteristic curve where isotherms plotted as the logarithm of the density versus the square of the adsorption potential collapse onto a single straight line. We find that linearity is never observed for pores of uniform size, but a single curve is observed, as indicated by the Polanyi theory. For a given characteristic energy, the Dubinin equation corresponds to a solid with a specific pore size distribution. Plots of the adsorption heat versus loading follow a complex pattern: initially, they increase or decrease for sufficiently homogeneous or heterogeneous surfaces, respectively; at higher loadings, there is a sharp increase because of the increase of neighbouring molecules and then a sharp decrease because of the increasing importance of repulsion when the adsorbate is very dense.
Keyword Dubinin equations
GCMC SIMULATION
Q-Index Code C1
Q-Index Status Confirmed Code

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2010 Higher Education Research Data Collection
School of Chemical Engineering Publications
 
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Created: Thu, 03 Sep 2009, 08:59:16 EST by Mr Andrew Martlew on behalf of School of Chemical Engineering