Activity coefficient models for accurate prediction of adsorption azeotropes

Mauro Luberti*, Roberto Mennitto, Stefano Brandani, Giulio Santori, Lev Sarkisov

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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.
Original languageEnglish
Number of pages16
Early online date26 Jun 2021
Publication statusE-pub ahead of print - 26 Jun 2021

Keywords / Materials (for Non-textual outputs)

  • Activity coefficients
  • Azeotrope
  • Adsorption thermodynamics
  • Mixed-gas adsorption equilibrium
  • Adsorbed solution theory
  • Van Laar equation


Dive into the research topics of 'Activity coefficient models for accurate prediction of adsorption azeotropes'. Together they form a unique fingerprint.

Cite this