Activity coefficient models for accurate prediction of adsorption azeotropes

In this study seven adsorption azeotropes involving binary systems and zeolite-based adsorbents were systematically investigated. Pure component isotherms and mixed-gas adsorption data were taken from published literature except for the benzene–propene system on silicalite, which is newly presented...

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Bibliographic Details
Published in:Adsorption : journal of the International Adsorption Society 2021-11, Vol.27 (8), p.1191-1206
Main Authors: Luberti, Mauro, Mennitto, Roberto, Brandani, Stefano, Santori, Giulio, Sarkisov, Lev
Format: Article
Language:English
Subjects:
Activity coefficients
Adsorbents
Adsorption
Azeotropes
Benzene
Binary systems
Chemistry
Chemistry and Materials Science
Engineering Thermodynamics
Heat and Mass Transfer
Industrial Chemistry/Chemical Engineering
Mathematical models
Parameters
Phase composition
Silicalite
Surfaces and Interfaces
Thin Films
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Summary:In this study seven adsorption azeotropes involving binary systems and zeolite-based adsorbents were systematically investigated. Pure component isotherms and mixed-gas adsorption data were taken from published literature except for the benzene–propene system on silicalite, which is newly presented in this work using molecular simulations. Experimental adsorbed phase composition and total amount adsorbed of the azeotropic systems were compared with the predictions of several models including: the ideal adsorbed solution theory (IAST), the heterogeneous ideal adsorbed solution theory (HIAST) and the real adsorbed solution theory (RAST) coupled with the 1-parameter Margules (1-Margules) and the van Laar equations. In the latter two models an additional loading parameter was incorporated in the expression of the excess Gibbs energy to account for the reduced grand potential dependency of the activity coefficients in the adsorbed phase. It was found that the HIAST and RAST–1-Margules models were able to predict the azeotropic behaviour of some systems with good accuracy. However, only the RAST–van Laar model consistently showed an average relative deviation below 3% compared to experimental data for both the adsorbed phase composition and the total amount adsorbed across the systems. This modified van Laar equation is therefore preferable in those engineering applications when the location of adsorption azeotropes is required with great accuracy and when there is lack of detailed characterization of the adsorbent that is needed to carry out molecular simulations.
ISSN:0929-5607
1572-8757
DOI:10.1007/s10450-021-00324-w