NDLI: Prediction of Adsorption Equilibria from Physical Properties of the Pure Components

Content Provider	Springer Nature Link
Author	Schürer, Gudrun Peukert, Wolfgang
Copyright Year	2005
Abstract	The prediction of adsorption energies equilibria is often based on mixed terms influenced by both the adsorptive and the adsorbent. Our aim is to predict adsorption equilibria by using physical properties of the pure components. Based on the concept of equivalent surface properties we introduce models using one or two mean parameters (Hamaker constant, mean partial charge) as well as a model which takes partial charge distributions into account. Density functional theory (DFT) calculations can be used to describe well defined and regular surfaces. However, the structure and topology of heterogeneous surfaces are generally unknown. Thus the combination of DFT-calculations with a continuum solvation model and experimental data allows the prediction of the adsorption equilibrium at infinite dilution. For activated carbon in the gas phase and in water the Henry’s law coefficients obtained by this method cover a range of 7 orders of magnitude. In order to gain a better understanding of the role of heterogeneities, DFT-calculations of model surfaces like functionalized coronenes or fullerenes were performed. A good qualitative agreement with the experimentally determined results was observed.
Starting Page	43
Ending Page	47
Page Count	5
File Format	PDF
ISSN	09295607
Journal	Adsorption
Volume Number	11
Issue Number	1
e-ISSN	15728757
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2005-01-01
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	adsorption equilibria prediction activated carbon Henry’s law coefficient COSMO-RS Industrial Chemistry/Chemical Engineering Engineering Thermodynamics, Transport Phenomena Surfaces and Interfaces, Thin Films
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering Surfaces and Interfaces

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