Phase Behaviour, Interactions, and Structural Studies of (Amines+Ionic Liquids) Binary Mixtures

Johan Jacquemin*, Magdalena Bendová, Zuzana Sedláková, Marijana Blesic, John D. Holbrey, Claire L. Mullan, Tristan G. A. Youngs, Laure Pison, Zdeněk Wagner, Karel Aim, Margarida F. Costa Gomes, Christopher Hardacre

*Corresponding author for this work

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

We present a study on the phase equilibrium behaviour of binary mixtures containing two 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide-based ionic liquids, [Cnmim] [NTf2] (n=2 and 4), mixed with diethylamine or triethylamine as a function of temperature and composition using different experimental techniques. Based on this work, two systems showing an LCST and one system with a possible hourglass shape are measured. Their phase behaviours are then correlated and predicted by using Flory–Huggins equations and the UNIQUAC method implemented in Aspen. The potential of the COSMO-RS methodology to predict the phase equilibria was also tested for the binary systems studied. However, this methodology is unable to predict the trends obtained experimentally, limiting its use for systems involving amines in ionic liquids. The liquid-state structure of the binary mixture ([C2mim] [NTf2]+diethylamine) is also investigated by molecular dynamics simulation and neutron diffraction. Finally, the absorption of gaseous ethane by the ([C2mim][NTf2]+diethylamine) binary mixture is determined and compared with that observed in the pure solvents.
Original languageEnglish
Pages (from-to)1825-1835
Number of pages11
JournalChemPhysChem
Volume13
Issue number7
DOIs
Publication statusPublished - 14 May 2012

Fingerprint

Ionic Liquids
Phase behavior
Binary mixtures
binary mixtures
Amines
amines
Phase equilibria
liquids
methodology
Imides
Ethane
imides
interactions
Neutron diffraction
ethane
neutron diffraction
Molecular dynamics
molecular dynamics
trends
Computer simulation

Keywords

  • AQUEOUS-SOLUTIONS
  • SYSTEMS
  • SOLUTION TEMPERATURE BEHAVIOR
  • structure
  • COSMO-RS
  • PREDICTION
  • EQUILIBRIA
  • CARBON-DIOXIDE
  • amines
  • WATER
  • phase equilibria
  • ionic liquids
  • THERMODYNAMIC PROPERTIES
  • VOLUMETRIC METHOD
  • interactions

Cite this

Jacquemin, Johan ; Bendová, Magdalena ; Sedláková, Zuzana ; Blesic, Marijana ; Holbrey, John D. ; Mullan, Claire L. ; Youngs, Tristan G. A. ; Pison, Laure ; Wagner, Zdeněk ; Aim, Karel ; Costa Gomes, Margarida F. ; Hardacre, Christopher. / Phase Behaviour, Interactions, and Structural Studies of (Amines+Ionic Liquids) Binary Mixtures. In: ChemPhysChem. 2012 ; Vol. 13, No. 7. pp. 1825-1835.
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abstract = "We present a study on the phase equilibrium behaviour of binary mixtures containing two 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide-based ionic liquids, [Cnmim] [NTf2] (n=2 and 4), mixed with diethylamine or triethylamine as a function of temperature and composition using different experimental techniques. Based on this work, two systems showing an LCST and one system with a possible hourglass shape are measured. Their phase behaviours are then correlated and predicted by using Flory–Huggins equations and the UNIQUAC method implemented in Aspen. The potential of the COSMO-RS methodology to predict the phase equilibria was also tested for the binary systems studied. However, this methodology is unable to predict the trends obtained experimentally, limiting its use for systems involving amines in ionic liquids. The liquid-state structure of the binary mixture ([C2mim] [NTf2]+diethylamine) is also investigated by molecular dynamics simulation and neutron diffraction. Finally, the absorption of gaseous ethane by the ([C2mim][NTf2]+diethylamine) binary mixture is determined and compared with that observed in the pure solvents.",
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author = "Johan Jacquemin and Magdalena Bendov{\'a} and Zuzana Sedl{\'a}kov{\'a} and Marijana Blesic and Holbrey, {John D.} and Mullan, {Claire L.} and Youngs, {Tristan G. A.} and Laure Pison and Zdeněk Wagner and Karel Aim and {Costa Gomes}, {Margarida F.} and Christopher Hardacre",
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Jacquemin, J, Bendová, M, Sedláková, Z, Blesic, M, Holbrey, JD, Mullan, CL, Youngs, TGA, Pison, L, Wagner, Z, Aim, K, Costa Gomes, MF & Hardacre, C 2012, 'Phase Behaviour, Interactions, and Structural Studies of (Amines+Ionic Liquids) Binary Mixtures', ChemPhysChem, vol. 13, no. 7, pp. 1825-1835. https://doi.org/10.1002/cphc.201100952

Phase Behaviour, Interactions, and Structural Studies of (Amines+Ionic Liquids) Binary Mixtures. / Jacquemin, Johan; Bendová, Magdalena; Sedláková, Zuzana; Blesic, Marijana; Holbrey, John D.; Mullan, Claire L.; Youngs, Tristan G. A.; Pison, Laure; Wagner, Zdeněk; Aim, Karel; Costa Gomes, Margarida F.; Hardacre, Christopher.

In: ChemPhysChem, Vol. 13, No. 7, 14.05.2012, p. 1825-1835.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Phase Behaviour, Interactions, and Structural Studies of (Amines+Ionic Liquids) Binary Mixtures

AU - Jacquemin, Johan

AU - Bendová, Magdalena

AU - Sedláková, Zuzana

AU - Blesic, Marijana

AU - Holbrey, John D.

AU - Mullan, Claire L.

AU - Youngs, Tristan G. A.

AU - Pison, Laure

AU - Wagner, Zdeněk

AU - Aim, Karel

AU - Costa Gomes, Margarida F.

AU - Hardacre, Christopher

PY - 2012/5/14

Y1 - 2012/5/14

N2 - We present a study on the phase equilibrium behaviour of binary mixtures containing two 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide-based ionic liquids, [Cnmim] [NTf2] (n=2 and 4), mixed with diethylamine or triethylamine as a function of temperature and composition using different experimental techniques. Based on this work, two systems showing an LCST and one system with a possible hourglass shape are measured. Their phase behaviours are then correlated and predicted by using Flory–Huggins equations and the UNIQUAC method implemented in Aspen. The potential of the COSMO-RS methodology to predict the phase equilibria was also tested for the binary systems studied. However, this methodology is unable to predict the trends obtained experimentally, limiting its use for systems involving amines in ionic liquids. The liquid-state structure of the binary mixture ([C2mim] [NTf2]+diethylamine) is also investigated by molecular dynamics simulation and neutron diffraction. Finally, the absorption of gaseous ethane by the ([C2mim][NTf2]+diethylamine) binary mixture is determined and compared with that observed in the pure solvents.

AB - We present a study on the phase equilibrium behaviour of binary mixtures containing two 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide-based ionic liquids, [Cnmim] [NTf2] (n=2 and 4), mixed with diethylamine or triethylamine as a function of temperature and composition using different experimental techniques. Based on this work, two systems showing an LCST and one system with a possible hourglass shape are measured. Their phase behaviours are then correlated and predicted by using Flory–Huggins equations and the UNIQUAC method implemented in Aspen. The potential of the COSMO-RS methodology to predict the phase equilibria was also tested for the binary systems studied. However, this methodology is unable to predict the trends obtained experimentally, limiting its use for systems involving amines in ionic liquids. The liquid-state structure of the binary mixture ([C2mim] [NTf2]+diethylamine) is also investigated by molecular dynamics simulation and neutron diffraction. Finally, the absorption of gaseous ethane by the ([C2mim][NTf2]+diethylamine) binary mixture is determined and compared with that observed in the pure solvents.

KW - AQUEOUS-SOLUTIONS

KW - SYSTEMS

KW - SOLUTION TEMPERATURE BEHAVIOR

KW - structure

KW - COSMO-RS

KW - PREDICTION

KW - EQUILIBRIA

KW - CARBON-DIOXIDE

KW - amines

KW - WATER

KW - phase equilibria

KW - ionic liquids

KW - THERMODYNAMIC PROPERTIES

KW - VOLUMETRIC METHOD

KW - interactions

U2 - 10.1002/cphc.201100952

DO - 10.1002/cphc.201100952

M3 - Article

VL - 13

SP - 1825

EP - 1835

JO - Chemphyschem : a European journal of chemical physics and physical chemistry

JF - Chemphyschem : a European journal of chemical physics and physical chemistry

SN - 1439-4235

IS - 7

ER -