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

E.K. Karakatsani; I.G. Economou; M.C. Kroon; C.J. Peters; G.J. Witkamp

doi:10.1021/jp070556+

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

E.K. Karakatsani, I.G. Economou, M.C. Kroon, C.J. Peters, G.J. Witkamp

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

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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, kij. 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.

Original language	English
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+
Publication status	Published - 2007

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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, kij. 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 = "E.K. Karakatsani and I.G. Economou and M.C. Kroon and C.J. Peters and G.J. Witkamp",

year = "2007",

doi = "10.1021/jp070556+",

language = "English",

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journal = "Journal of Physical Chemistry C",

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TY - JOUR

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

AU - Karakatsani, E.K.

AU - Economou, I.G.

AU - Kroon, M.C.

AU - Peters, C.J.

AU - Witkamp, G.J.

PY - 2007

Y1 - 2007

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, kij. 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, kij. 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.

U2 - 10.1021/jp070556+

DO - 10.1021/jp070556+

M3 - Article

SN - 1932-7447

VL - 111

SP - 15487

EP - 15492

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 43

ER -

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

Abstract

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