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

138 Citations (Scopus)

Abstract

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
Volume110
Issue number18
DOIs
Publication statusPublished - 11 May 2006
Externally publishedYes

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Ionic Liquids
Equations of state
Ionic liquids
Carbon Dioxide
Solubility
carbon dioxide
Carbon dioxide
equations of state
solubility
Fluids
fluids
liquids
Molecules
Lewis Bases
molecules
Lewis Acids
liquid-vapor equilibrium
interactions
Phase behavior
dioxides

ASJC Scopus subject areas

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

Cite this

Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state. / Kroon, Maaike C.; Karakatsani, Eirini K.; Economou, Ioannis; Witkamp, Geert Jan; Peters, Cor J.

In: Journal of Physical Chemistry B, Vol. 110, No. 18, 11.05.2006, p. 9262-9269.

Research output: Contribution to journalArticle

Kroon, Maaike C. ; Karakatsani, Eirini K. ; Economou, Ioannis ; Witkamp, Geert Jan ; Peters, Cor J. / Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state. In: Journal of Physical Chemistry B. 2006 ; Vol. 110, No. 18. pp. 9262-9269.
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