tPC-PSAFT modeling of gas solubility in imidazolium-based ionic liquids

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

doi:10.1021/jp070556+

tPC-PSAFT modeling of gas solubility in imidazolium-based ionic liquids

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

^*Corresponding author for this work

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

96 Scopus citations

Abstract

The truncated perturbed chain-polar statistical associating fluid theory (tPC-PSAFT) is re-parametrized for imidazolium-based ionic liquids (ILs) by fitting IL density data over a wide temperature range and restricting the model to predict very low vapor pressure values, in agreement with recent experimental evidence. The new set of parameters is used for the correlation of carbon dioxide solubility in various ILs using a binary interaction parameter, k _ij. The correlated k_ij values are much lower than the values used previously for the same mixtures (Kroon et al., J. Phys. Chem. B 2006, 110, 9262). Furthermore, the solubilities of carbon monoxide, oxygen, and trifluoromethane in 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim ⁺][PF₆^-]) are correlated. In all cases, the agreement between tPC-PSAFT correlation and experimental data for mixtures is very good.

Original language	English (US)
Pages (from-to)	15487-15492
Number of pages	6
Journal	JOURNAL OF PHYSICAL CHEMISTRY C
Volume	111
Issue number	43
DOIs	https://doi.org/10.1021/jp070556+
State	Published - Nov 1 2007
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "tPC-PSAFT modeling of gas solubility in imidazolium-based ionic liquids",

abstract = "The truncated perturbed chain-polar statistical associating fluid theory (tPC-PSAFT) is re-parametrized for imidazolium-based ionic liquids (ILs) by fitting IL density data over a wide temperature range and restricting the model to predict very low vapor pressure values, in agreement with recent experimental evidence. The new set of parameters is used for the correlation of carbon dioxide solubility in various ILs using a binary interaction parameter, k ij. The correlated kij values are much lower than the values used previously for the same mixtures (Kroon et al., J. Phys. Chem. B 2006, 110, 9262). Furthermore, the solubilities of carbon monoxide, oxygen, and trifluoromethane in 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim +][PF6-]) are correlated. In all cases, the agreement between tPC-PSAFT correlation and experimental data for mixtures is very good.",

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

year = "2007",

month = nov,

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doi = "10.1021/jp070556+",

language = "English (US)",

volume = "111",

pages = "15487--15492",

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publisher = "American Chemical Society",

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T1 - tPC-PSAFT modeling of gas solubility in imidazolium-based ionic liquids

AU - Karakatsani, Eirini K.

AU - Economou, Ioannis G.

AU - Kroon, Maaike C.

AU - Peters, Cor J.

AU - Witkamp, Geert Jan

PY - 2007/11/1

Y1 - 2007/11/1

N2 - The truncated perturbed chain-polar statistical associating fluid theory (tPC-PSAFT) is re-parametrized for imidazolium-based ionic liquids (ILs) by fitting IL density data over a wide temperature range and restricting the model to predict very low vapor pressure values, in agreement with recent experimental evidence. The new set of parameters is used for the correlation of carbon dioxide solubility in various ILs using a binary interaction parameter, k ij. The correlated kij values are much lower than the values used previously for the same mixtures (Kroon et al., J. Phys. Chem. B 2006, 110, 9262). Furthermore, the solubilities of carbon monoxide, oxygen, and trifluoromethane in 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim +][PF6-]) are correlated. In all cases, the agreement between tPC-PSAFT correlation and experimental data for mixtures is very good.

AB - The truncated perturbed chain-polar statistical associating fluid theory (tPC-PSAFT) is re-parametrized for imidazolium-based ionic liquids (ILs) by fitting IL density data over a wide temperature range and restricting the model to predict very low vapor pressure values, in agreement with recent experimental evidence. The new set of parameters is used for the correlation of carbon dioxide solubility in various ILs using a binary interaction parameter, k ij. The correlated kij values are much lower than the values used previously for the same mixtures (Kroon et al., J. Phys. Chem. B 2006, 110, 9262). Furthermore, the solubilities of carbon monoxide, oxygen, and trifluoromethane in 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim +][PF6-]) are correlated. In all cases, the agreement between tPC-PSAFT correlation and experimental data for mixtures is very good.

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ER -

tPC-PSAFT modeling of gas solubility in imidazolium-based ionic liquids

Abstract

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