Prediction of CO2 solubility in ionic liquids using the PSRK model

Hanee F. Hizaddin, Mohamed K. Hadj-Kali, Inas M. Alnashef, Farouq S. Mjalli, Mohd A. Hashim

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The predictive Soave-Redlich-Kwong (PSRK) model was applied to predict CO2 solubility in imidazolium-based ionic liquids containing bis(trifluoromethylsulfonyl)imide [Tf2N], tetrafluoroborate [BF4], and hexafluorophosphate [PF6] anions. The UNIFAC PSRK matrix was extended to include these new groups. Binary interaction parameters were obtained by regressing experimental vapor-liquid equilibrium data available in the literature. Experimental data were subjected to a consistency test, and only consistent data were considered during the regression. The model predictions showed satisfactory agreement with the experimental data at pressures up to 5 MPa, with an overall root mean square deviation (RMSD) of 0.31. The prediction ability of the model was tested for ionic liquids containing long alkyl chains, exhibiting an overall RMSD of 0.40. The results indicated that the PSRK model provides a reasonable prediction of CO2 solubility in ionic liquids at pressures not in the vicinity of the critical pressures of CO2 and ionic liquids.

Original languageEnglish
Pages (from-to)184-193
Number of pages10
JournalJournal of Supercritical Fluids
Volume100
DOIs
Publication statusPublished - May 1 2015

Fingerprint

Ionic Liquids
Ionic liquids
solubility
Solubility
liquids
predictions
Imides
deviation
critical pressure
imides
liquid-vapor equilibrium
Phase equilibria
Anions
regression analysis
Negative ions
anions
matrices
interactions

Keywords

  • CO<inf>2</inf> capture
  • Ionic liquids
  • PSRK model
  • Solubility prediction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Chemical Engineering(all)
  • Condensed Matter Physics

Cite this

Prediction of CO2 solubility in ionic liquids using the PSRK model. / Hizaddin, Hanee F.; Hadj-Kali, Mohamed K.; Alnashef, Inas M.; Mjalli, Farouq S.; Hashim, Mohd A.

In: Journal of Supercritical Fluids, Vol. 100, 01.05.2015, p. 184-193.

Research output: Contribution to journalArticle

Hizaddin, Hanee F. ; Hadj-Kali, Mohamed K. ; Alnashef, Inas M. ; Mjalli, Farouq S. ; Hashim, Mohd A. / Prediction of CO2 solubility in ionic liquids using the PSRK model. In: Journal of Supercritical Fluids. 2015 ; Vol. 100. pp. 184-193.
@article{079f7cc6f4e24dd28d2b37287d1b208a,
title = "Prediction of CO2 solubility in ionic liquids using the PSRK model",
abstract = "The predictive Soave-Redlich-Kwong (PSRK) model was applied to predict CO2 solubility in imidazolium-based ionic liquids containing bis(trifluoromethylsulfonyl)imide [Tf2N], tetrafluoroborate [BF4], and hexafluorophosphate [PF6] anions. The UNIFAC PSRK matrix was extended to include these new groups. Binary interaction parameters were obtained by regressing experimental vapor-liquid equilibrium data available in the literature. Experimental data were subjected to a consistency test, and only consistent data were considered during the regression. The model predictions showed satisfactory agreement with the experimental data at pressures up to 5 MPa, with an overall root mean square deviation (RMSD) of 0.31. The prediction ability of the model was tested for ionic liquids containing long alkyl chains, exhibiting an overall RMSD of 0.40. The results indicated that the PSRK model provides a reasonable prediction of CO2 solubility in ionic liquids at pressures not in the vicinity of the critical pressures of CO2 and ionic liquids.",
keywords = "CO<inf>2</inf> capture, Ionic liquids, PSRK model, Solubility prediction",
author = "Hizaddin, {Hanee F.} and Hadj-Kali, {Mohamed K.} and Alnashef, {Inas M.} and Mjalli, {Farouq S.} and Hashim, {Mohd A.}",
year = "2015",
month = "5",
day = "1",
doi = "10.1016/j.supflu.2015.02.009",
language = "English",
volume = "100",
pages = "184--193",
journal = "Journal of Supercritical Fluids",
issn = "0896-8446",
publisher = "Elsevier",

}

TY - JOUR

T1 - Prediction of CO2 solubility in ionic liquids using the PSRK model

AU - Hizaddin, Hanee F.

AU - Hadj-Kali, Mohamed K.

AU - Alnashef, Inas M.

AU - Mjalli, Farouq S.

AU - Hashim, Mohd A.

PY - 2015/5/1

Y1 - 2015/5/1

N2 - The predictive Soave-Redlich-Kwong (PSRK) model was applied to predict CO2 solubility in imidazolium-based ionic liquids containing bis(trifluoromethylsulfonyl)imide [Tf2N], tetrafluoroborate [BF4], and hexafluorophosphate [PF6] anions. The UNIFAC PSRK matrix was extended to include these new groups. Binary interaction parameters were obtained by regressing experimental vapor-liquid equilibrium data available in the literature. Experimental data were subjected to a consistency test, and only consistent data were considered during the regression. The model predictions showed satisfactory agreement with the experimental data at pressures up to 5 MPa, with an overall root mean square deviation (RMSD) of 0.31. The prediction ability of the model was tested for ionic liquids containing long alkyl chains, exhibiting an overall RMSD of 0.40. The results indicated that the PSRK model provides a reasonable prediction of CO2 solubility in ionic liquids at pressures not in the vicinity of the critical pressures of CO2 and ionic liquids.

AB - The predictive Soave-Redlich-Kwong (PSRK) model was applied to predict CO2 solubility in imidazolium-based ionic liquids containing bis(trifluoromethylsulfonyl)imide [Tf2N], tetrafluoroborate [BF4], and hexafluorophosphate [PF6] anions. The UNIFAC PSRK matrix was extended to include these new groups. Binary interaction parameters were obtained by regressing experimental vapor-liquid equilibrium data available in the literature. Experimental data were subjected to a consistency test, and only consistent data were considered during the regression. The model predictions showed satisfactory agreement with the experimental data at pressures up to 5 MPa, with an overall root mean square deviation (RMSD) of 0.31. The prediction ability of the model was tested for ionic liquids containing long alkyl chains, exhibiting an overall RMSD of 0.40. The results indicated that the PSRK model provides a reasonable prediction of CO2 solubility in ionic liquids at pressures not in the vicinity of the critical pressures of CO2 and ionic liquids.

KW - CO<inf>2</inf> capture

KW - Ionic liquids

KW - PSRK model

KW - Solubility prediction

UR - http://www.scopus.com/inward/record.url?scp=84939960311&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84939960311&partnerID=8YFLogxK

U2 - 10.1016/j.supflu.2015.02.009

DO - 10.1016/j.supflu.2015.02.009

M3 - Article

AN - SCOPUS:84939960311

VL - 100

SP - 184

EP - 193

JO - Journal of Supercritical Fluids

JF - Journal of Supercritical Fluids

SN - 0896-8446

ER -