An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilution

2017 ◽  
Vol 19 (19) ◽  
pp. 11835-11850 ◽  
Author(s):  
Kamil Paduszyński
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Activity Coefficients ◽  
Thermodynamic Model ◽  
Infinite Dilution ◽  
Binary Systems ◽  
State Of The Art ◽  
Derived Properties

An overview of performance of state-of-the-art thermodynamic model COSMO-RS in capturing various effects of structure on interactions in ionic liquid binary systems, expressed in terms of limiting activity coefficients of molecular solutes, is presented.

scholarly journals Thermo-physical properties and activity coefficients at infinite dilution for ionic liquid systems at several temperatures

2017 ◽  
Author(s):  
◽  
Sangeeta Singh
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Thermodynamic Properties ◽  
Infinite Dilution ◽  
Binary Systems ◽  
Isentropic Compressibility ◽  
Liquid Systems ◽  
Different Temperatures ◽  
Kister Equation ◽  
Deviation In Isentropic Compressibility

The thermodynamic properties of mixtures involving ionic liquids (ILs) with organic acid (acetic acid or propanoic acid) or acetonitrile at different temperatures were determined. The ILs used were imidazolium-based: 1-ethyl-3-methylimidazolium ethyl sulphate [EMIM]+[EtSO4]-, 1-butyl- 3-methylimidazolium thiocyanate [BMIM]+[SCN]- and 1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([BMIM]+[Tf2N]-. The ternary excess molar volume (V E ), isentropic compressibility (ks) and deviation in isentropic compressibility ( ks123 ) were determined for four ternary liquid mixtures of {[EMIM]+[EtSO4]- or [BMIM]+[SCN]− + acetic or propionic acid + acetonitrile} at different temperatures (293.15, 298.15, 303.15, 308.15 and 313.15) K and at a pressure of 0.1 MPa with aid of the experimental density (ρ), speed of sound (u) data. The calculated data were correlated by using the Cibulka equation with the help of Redlich–Kister parameters obtained from fitting the Redlich–Kister equation for the corresponding binary systems. Furthermore, the density and speed of sound were also measured for eight corresponding binary systems at the same experimental conditions. The binary excess molar volume, isentropic compressibility and deviation in isentropic compressibility were also calculated for measured systems and fitted to the Redlich–Kister equation to obtain the Redlich–Kister parameters as well as to check the accuracy of measured data which were used to correlated experimental data using Cibulka equation. These results were discussed, in terms of how the sign and magnitude of thermodynamic functions were influenced by the addition of a third component to liquid systems. Also, the possible molecular and pair-wise interactions between component molecules and the effect of temperature on the thermophysical and thermodynamic properties were predicted. In addition, the work focussed on application of ([BMIM]+[Tf2N]-) ionic liquid for the separations of (alkane/aromatic), (alkane/alk-1-ene), (cycloalkane/aromatic) and (water/alkan-1-ol) using gas- liquid chromatography (GLC) technique. The activity coefficients at infinite dilution, , for 31 organic solutes (alkanes, cycloalkanes, alkenes, alkynes, aromatics, alkanol and ketones) and water in ionic liquid were measured at temperatures of (323.15, 333.15, 343.15, 353.15 and 363.15) K. Stationary phase loadings of (42.83 and 68.66) % by mass were used to ensure repeatability of E , measurements. Partial molar excess enthalpies at infinite dilution, H1 , were also determined. The selectivities, S , and capacities, k , were determined for the above separations. The separating ij j ability of the investigated ionic liquid was compared with previously investigated ionic liquids and industrial solvents such as sulfolane, n-methyl-2-pyrrolidine (NMP) and n-formylmorpholine (NFM). The results obtained suggested that in general, the [BMIM]+[Tf2N]− had outperformed the conventional solvents such as sulfolane, NMP and NFM in terms of selectivity, while the [BMIM][Tf2N] had in general, performed better overall when the performance index was used for comparison.

scholarly journals Activity coefficients at infinite dilution for ILs : methyltrioctylammonium cation and bis(trifluoromethylsulfonyl)imide or thiosalicylate anions using glc

2009 ◽  
Author(s):  
◽  
Nobuhle V. Gwala
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Liquid Chromatography ◽  
Activity Coefficients ◽  
Aromatic Compounds ◽  
Infinite Dilution ◽  
Extractive Distillation ◽  
Gas Liquid Chromatography ◽  
Retention Data ◽  
Excess Enthalpies

The activity coefficients at infinite dilution ( γ13 ) were calculated for alkanes, alkenes, cycloalkanes, alkynes, ketones, alcohols and aromatic compounds from gas liquid chromatography (glc) measurements at three temperatures (303.15 and 313.15 and 323.15) K. The γ13 values were calculated from the retention data for two ionic liquids (ILs) with the same cation but different anions. The ionic liquids: [methyltrioctylammonium bis(trifluoromethylsulfonyl)imide and methyltrioctylammonium thiosalicylate] were used as the stationary phase. The γ13 data for methyltrioctylammonium thiosalicylate were higher than for methyltrioctylammonium bis(trifluoromethylsulfonyl)imide. For each temperature and each ionic liquid, γ13 values were determined for two columns and the average γ13 values were used for the calculation of the partial molar excess enthalpies at infinite dilution, H E 1 Δ , using the Gibbs-Helmholtz equation. Graphs of In γ13 vs 1/T were plotted to determine H E 1 Δ at T = 303.15 K. The selectivity, S12 , value for the hexane/benzene separation was calculated from the ratio of the avarage γ13 values to determine the suitability of the ILs as an entrainer for extractive distillation in the separation of aromatic and aliphatic compounds.The S12 values were also compared to the literature values for other ionic liquids. It was found that the longer chain alkyl group attached to the cation or anion gave lower S12 values. Both ILs have S12 values greater than one and in theory can be used as an entrainer for the hexane/ benzene separation. The capacities at infinite dilutions, k1 , were also calculated from the inverse of the avarage γ13 values for each IL at each temperature.

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