Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state

Maaike C. Kroon, Eirini K. Karakatsani, Ioannis Economou, Geert Jan Witkamp, Cor J. Peters

Research output: Contribution to journalArticle

139 Citations (Scopus)


In this work, an equation of state (EoS) is developed to predict accurately the phase behavior of ionic liquid + CO2 systems based on the truncated perturbed chain polar statistical associating fluid theory (tPC-PSAFT) EoS. This EoS accounts explicitly for the dipolar interactions between ionic liquid molecules, the quadrupolar interactions between CO2 molecules, and the Lewis acid-base type of association between the ionic liquid and the CO2 molecules. Physically meaningful model pure-component parameters for ionic liquids are estimated based on literature data. All experimental vapor-liquid equilibrium data are correlated with a single linearly temperature-dependent binary interaction parameter. The ability of the model to describe accurately carbon dioxide solubility in various 1-alkyl-3- methylimidazolium-based ionic liquids with different alkyl chain lengths and different anions at pressures from 0 to 100 MPa and carbon dioxide fractions from 0 to 75 mol % is demonstrated. In all cases, good agreement with experimental data is obtained.

Original languageEnglish
Pages (from-to)9262-9269
Number of pages8
JournalJournal of Physical Chemistry B
Issue number18
Publication statusPublished - 11 May 2006
Externally publishedYes


ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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