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 G. Economou; Geert Jan Witkamp; Cor J. Peters

doi:10.1021/jp060300o

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 G. Economou, Geert Jan Witkamp, Cor J. Peters

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

166 Scopus citations

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 language	English (US)
Pages (from-to)	9262-9269
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	110
Issue number	18
DOIs	https://doi.org/10.1021/jp060300o
State	Published - May 11 2006
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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

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.",

author = "Kroon, {Maaike C.} and Karakatsani, {Eirini K.} and Economou, {Ioannis G.} and Witkamp, {Geert Jan} and Peters, {Cor J.}",

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doi = "10.1021/jp060300o",

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AU - Kroon, Maaike C.

AU - Karakatsani, Eirini K.

AU - Economou, Ioannis G.

AU - Witkamp, Geert Jan

AU - Peters, Cor J.

PY - 2006/5/11

Y1 - 2006/5/11

N2 - 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.

AB - 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.

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

Abstract

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