Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

Shrinjay Sharma, Marcello S. Rigutto, Richard Baur, Umang Agarwal, Erik Zuidema, Salvador R.G. Balestra, Sofia Calero, David Dubbeldam, Thijs J.H. Vlugt*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted the concept of SIAST and applied it to an explicit isotherm model which takes into account the different sizes of the adsorbates: the so called Segregated Explicit Isotherm (SEI). The purpose of SEI is to have an explicit adsorption model that can consider both size-effects of the co-adsorbed molecules and surface heterogeneities. In sharp contrast to IAST and SIAST, no iterative scheme is required in case of SEI, which leads to much faster simulations. A comparative study has been performed to analyse the adsorption isotherms calculated using these three methods. The adsorbed loadings predicted by SEI and SIAST are in excellent agreement with the Grand-Canonical Monte Carlo (GCMC) simulation data. The loadings estimated by IAST show considerable deviations from the GCMC data at high pressures. Breakthrough curve modelling is used to compare the effects of these three models at dynamic conditions. The explicit model (SEI) leads to the fastest simulation run time, followed by SIAST.

Original languageEnglish
Article numbere2183721
Number of pages18
JournalMolecular Physics
Publication statusPublished - 2023


  • Adsorption
  • explicit adsorption isotherms
  • ideal adsorbed solution theory
  • non-uniform adsorbent


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