Vapor-liquid equilibria of water + alkylimidazolium-based ionic liquids

Measurements and perturbed-chain statistical associating fluid theory modeling

Helena Passos, Imran Khan, Fabrice Mutelet, Mariana B. Oliveira, Pedro J. Carvalho, Luís M N B F Santos, Christoph Held, Gabriele Sadowski, Mara G. Freire, João A P Coutinho

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

The industrial application of ionic liquids (ILs) requires the knowledge of their physical properties and phase behavior. This work addresses the experimental determination of the vapor-liquid equilibria (VLE) of binary systems composed of water + imidazolium-based ILs. The ILs under consideration are 1-butyl-3-methylimidazolium trifluoromethanesulfonate, 1-butyl-3- methylimidazolium thiocyanate, 1-butyl-3-methylimidazolium tosylate, 1-butyl-3-methylimidazolium trifluoroacetate, 1-butyl-3-methylimidazolium bromide, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium methanesulfonate, and 1-butyl-3-methylimidazolium acetate, which allows the evaluation of the influence of the IL anion through the phase behavior. Isobaric VLE data were measured at 0.05, 0.07, and 0.1 MPa for IL mole fractions ranging between 0 and 0.7. The observed increase in the boiling temperatures of the mixtures is related with the strength of the interaction between the IL anion and water. The Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) was further used to describe the obtained experimental data. The ILs were treated as molecular associating species with two association sites per IL. The model parameters for the pure fluids and the binary interaction parameter k ij between water and ILs were determined by a simultaneous fitting to pure-IL densities, water activity coefficients at 298.15 K and VLE data at 0.1 MPa. Pure-IL densities, water activity coefficients, and VLE data were well described by PC-SAFT in broad temperature, pressure, and composition ranges. The PC-SAFT parameters were applied to predict the water activity coefficients at infinite dilution in ILs, and a satisfactory prediction of experimental data was observed.

Original languageEnglish
Pages (from-to)3737-3748
Number of pages12
JournalIndustrial and Engineering Chemistry Research
Volume53
Issue number9
DOIs
Publication statusPublished - Mar 5 2014

Fingerprint

Ionic Liquids
Ionic liquids
Phase equilibria
Fluids
Water
Activity coefficients
Density of liquids
Phase behavior
Anions
Negative ions
Boiling liquids
Dilution
Industrial applications

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)
  • Industrial and Manufacturing Engineering

Cite this

Vapor-liquid equilibria of water + alkylimidazolium-based ionic liquids : Measurements and perturbed-chain statistical associating fluid theory modeling. / Passos, Helena; Khan, Imran; Mutelet, Fabrice; Oliveira, Mariana B.; Carvalho, Pedro J.; Santos, Luís M N B F; Held, Christoph; Sadowski, Gabriele; Freire, Mara G.; Coutinho, João A P.

In: Industrial and Engineering Chemistry Research, Vol. 53, No. 9, 05.03.2014, p. 3737-3748.

Research output: Contribution to journalArticle

Passos, Helena ; Khan, Imran ; Mutelet, Fabrice ; Oliveira, Mariana B. ; Carvalho, Pedro J. ; Santos, Luís M N B F ; Held, Christoph ; Sadowski, Gabriele ; Freire, Mara G. ; Coutinho, João A P. / Vapor-liquid equilibria of water + alkylimidazolium-based ionic liquids : Measurements and perturbed-chain statistical associating fluid theory modeling. In: Industrial and Engineering Chemistry Research. 2014 ; Vol. 53, No. 9. pp. 3737-3748.
@article{7b637fdb3a2f4a7cb7b39dc1f12e5b1a,
title = "Vapor-liquid equilibria of water + alkylimidazolium-based ionic liquids: Measurements and perturbed-chain statistical associating fluid theory modeling",
abstract = "The industrial application of ionic liquids (ILs) requires the knowledge of their physical properties and phase behavior. This work addresses the experimental determination of the vapor-liquid equilibria (VLE) of binary systems composed of water + imidazolium-based ILs. The ILs under consideration are 1-butyl-3-methylimidazolium trifluoromethanesulfonate, 1-butyl-3- methylimidazolium thiocyanate, 1-butyl-3-methylimidazolium tosylate, 1-butyl-3-methylimidazolium trifluoroacetate, 1-butyl-3-methylimidazolium bromide, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium methanesulfonate, and 1-butyl-3-methylimidazolium acetate, which allows the evaluation of the influence of the IL anion through the phase behavior. Isobaric VLE data were measured at 0.05, 0.07, and 0.1 MPa for IL mole fractions ranging between 0 and 0.7. The observed increase in the boiling temperatures of the mixtures is related with the strength of the interaction between the IL anion and water. The Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) was further used to describe the obtained experimental data. The ILs were treated as molecular associating species with two association sites per IL. The model parameters for the pure fluids and the binary interaction parameter k ij between water and ILs were determined by a simultaneous fitting to pure-IL densities, water activity coefficients at 298.15 K and VLE data at 0.1 MPa. Pure-IL densities, water activity coefficients, and VLE data were well described by PC-SAFT in broad temperature, pressure, and composition ranges. The PC-SAFT parameters were applied to predict the water activity coefficients at infinite dilution in ILs, and a satisfactory prediction of experimental data was observed.",
author = "Helena Passos and Imran Khan and Fabrice Mutelet and Oliveira, {Mariana B.} and Carvalho, {Pedro J.} and Santos, {Lu{\'i}s M N B F} and Christoph Held and Gabriele Sadowski and Freire, {Mara G.} and Coutinho, {Jo{\~a}o A P}",
year = "2014",
month = "3",
day = "5",
doi = "10.1021/ie4041093",
language = "English",
volume = "53",
pages = "3737--3748",
journal = "Industrial & Engineering Chemistry Research",
issn = "0888-5885",
publisher = "American Chemical Society",
number = "9",

}

TY - JOUR

T1 - Vapor-liquid equilibria of water + alkylimidazolium-based ionic liquids

T2 - Measurements and perturbed-chain statistical associating fluid theory modeling

AU - Passos, Helena

AU - Khan, Imran

AU - Mutelet, Fabrice

AU - Oliveira, Mariana B.

AU - Carvalho, Pedro J.

AU - Santos, Luís M N B F

AU - Held, Christoph

AU - Sadowski, Gabriele

AU - Freire, Mara G.

AU - Coutinho, João A P

PY - 2014/3/5

Y1 - 2014/3/5

N2 - The industrial application of ionic liquids (ILs) requires the knowledge of their physical properties and phase behavior. This work addresses the experimental determination of the vapor-liquid equilibria (VLE) of binary systems composed of water + imidazolium-based ILs. The ILs under consideration are 1-butyl-3-methylimidazolium trifluoromethanesulfonate, 1-butyl-3- methylimidazolium thiocyanate, 1-butyl-3-methylimidazolium tosylate, 1-butyl-3-methylimidazolium trifluoroacetate, 1-butyl-3-methylimidazolium bromide, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium methanesulfonate, and 1-butyl-3-methylimidazolium acetate, which allows the evaluation of the influence of the IL anion through the phase behavior. Isobaric VLE data were measured at 0.05, 0.07, and 0.1 MPa for IL mole fractions ranging between 0 and 0.7. The observed increase in the boiling temperatures of the mixtures is related with the strength of the interaction between the IL anion and water. The Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) was further used to describe the obtained experimental data. The ILs were treated as molecular associating species with two association sites per IL. The model parameters for the pure fluids and the binary interaction parameter k ij between water and ILs were determined by a simultaneous fitting to pure-IL densities, water activity coefficients at 298.15 K and VLE data at 0.1 MPa. Pure-IL densities, water activity coefficients, and VLE data were well described by PC-SAFT in broad temperature, pressure, and composition ranges. The PC-SAFT parameters were applied to predict the water activity coefficients at infinite dilution in ILs, and a satisfactory prediction of experimental data was observed.

AB - The industrial application of ionic liquids (ILs) requires the knowledge of their physical properties and phase behavior. This work addresses the experimental determination of the vapor-liquid equilibria (VLE) of binary systems composed of water + imidazolium-based ILs. The ILs under consideration are 1-butyl-3-methylimidazolium trifluoromethanesulfonate, 1-butyl-3- methylimidazolium thiocyanate, 1-butyl-3-methylimidazolium tosylate, 1-butyl-3-methylimidazolium trifluoroacetate, 1-butyl-3-methylimidazolium bromide, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium methanesulfonate, and 1-butyl-3-methylimidazolium acetate, which allows the evaluation of the influence of the IL anion through the phase behavior. Isobaric VLE data were measured at 0.05, 0.07, and 0.1 MPa for IL mole fractions ranging between 0 and 0.7. The observed increase in the boiling temperatures of the mixtures is related with the strength of the interaction between the IL anion and water. The Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) was further used to describe the obtained experimental data. The ILs were treated as molecular associating species with two association sites per IL. The model parameters for the pure fluids and the binary interaction parameter k ij between water and ILs were determined by a simultaneous fitting to pure-IL densities, water activity coefficients at 298.15 K and VLE data at 0.1 MPa. Pure-IL densities, water activity coefficients, and VLE data were well described by PC-SAFT in broad temperature, pressure, and composition ranges. The PC-SAFT parameters were applied to predict the water activity coefficients at infinite dilution in ILs, and a satisfactory prediction of experimental data was observed.

UR - http://www.scopus.com/inward/record.url?scp=84897674468&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84897674468&partnerID=8YFLogxK

U2 - 10.1021/ie4041093

DO - 10.1021/ie4041093

M3 - Article

VL - 53

SP - 3737

EP - 3748

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

IS - 9

ER -