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

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

98 Citaten (Scopus)

Samenvatting

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.

Originele taal-2	Engels
Pagina's (van-tot)	15487-15492
Aantal pagina's	6
Tijdschrift	Journal of Physical Chemistry C
Volume	111
Nummer van het tijdschrift	43
DOI's	https://doi.org/10.1021/jp070556+
Status	Gepubliceerd - 2007

Toegang tot document

10.1021/jp070556+

Citeer dit

@article{7751c6bab24d4b89abd1dc884210d234,

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",

volume = "111",

pages = "15487--15492",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "43",

}

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

Samenvatting

Toegang tot document

Vingerafdruk

Citeer dit