Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Prediction and measurement of phase equilibria for the extraction of BTX from naphtha reformate using BMIMPF6 ionic liquid

Al-Rashed, O. A.[Osama A.], Fahim, M. A. A. ].[Mohamed A.], Shaaban, M.[Mohamed]
Fluid Phase Equilib. 2014, 363, 248-262
ABSTRACT
New Liquid-Liquid Equilibrium (LLE) data for three ternary systems namely; hexane + benzene + BMIMPF6, heptane + toluene + BMIMPF6, octane + o-xylene + BMIMPF6, and a fourth system consisting of synthetic naphtha reformate which is composed of hexane/heptane/octane + benzene/toluene/o-xylene + BMIMPF6were obtained. The LLE were determined at T = 298.15 K and atmospheric pressure. Effect of the number of substituted methyls attached to aromatic rings was evaluated in terms of selectivity and extractive capacity of the ionic liquid BMIMPF6. The results showed a decrease of the extracted amount of aromatics by the ionic liquid as the increase of the number attached methyl groups in the corresponding aromatic systems. Thus, the extraction capabilityof aromatics by BMIMPF6 was in the order of benzene greater than toluene greater than o-xylene, either present in individual ternary systems or as mixture in one pseudo ternary system. Five thermodynamics models were usedto correlate satisfactorily the LLE data for the four studied ternary systems. These are T-K-Wilson, Dortmund UNIFAC, ASOG, NRTL, and UINQUAC. Different strategies and modifications are made to the group contribution models UNIFAC and ASOG. These modifications showed an improved predictioncompared to their original expressions. However, among all models considered in this study, theUINQUAC model gave the best predictions.
Compounds
# Formula Name
1 C6H14 hexane
2 C8H18 octane
3 C7H8 toluene
4 C8H10 1,2-dimethylbenzene
5 C7H16 heptane
6 C6H6 benzene
7 C8H15F6N2P 1-butyl-3-methylimidazolium hexafluorophosphate
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 6
  • 1
  • 7
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • proton NMR
  • proton NMR
  • proton NMR
  • 9
  • POMD
  • 3
  • 5
  • 7
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 2
  • Mole fraction - 3; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • proton NMR
  • proton NMR
  • proton NMR
  • 9
  • POMD
  • 4
  • 2
  • 7
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 4; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • proton NMR
  • proton NMR
  • proton NMR
  • 9