Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Modeling of Liquid Liquid Interfacial Properties of Binary and Ternary Mixtures

Schafer, E.[Elisabeth], Horbach, F.[Franziska], Enders, S.[Sabine]
J. Chem. Eng. Data 2014, 59, 10, 3003-3016
ABSTRACT
The Perturbed Chain Polar-Statistical Associating Fluid Theory (PCP-SAFT) equation of state was for the first time combined with the Density Gradient Theory (DGT) to calculate liquid liquid (L L) interfacial properties of ternary mixtures containing compounds of different polarity. The components involved were decane, dodecene, linear aldehydes (butanal, octanal, dodecanal), N,N-dimethylformamide and propylene carbonate. Besides ternary mixtures, also interfacial properties of binary systems consisting of the aforementioned compounds were studied. As a supplement, liquid densities of the equilibrium bulk phases of the binary and ternary mixtures were investigated. In addition to the modeling of data, L L interfacial tensions were measured using the drop volume method. Experimental density data were generated using a vibration tube densitometer. Investigating the applicability of the model to describe the L L interfacial tensions of binary and ternary mixtures revealed very good agreement between calculated and experimental data. Concerning the estimation of values for parameters within the DGT framework, approaches were suggested which allow the prediction of ternary L L interfacial properties. Furthermore, the model was applied to examine accumulation of compounds at the interface. Thereby, peculiar adsorption effects were observed.
Compounds
# Formula Name
1 C4H6O3 4-methyl-1,3-dioxolan-2-one
2 C3H7NO dimethylformamide
3 C12H24 1-dodecene
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
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Vibrating tube method
  • 5
  • POMD
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Vibrating tube method
  • 5
  • POMD
  • 2
  • 3
  • Interfacial tension, N/m ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Drop volume
  • 5
  • POMD
  • 1
  • 3
  • Mass density, kg/m3 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Vibrating tube method
  • 4
  • POMD
  • 1
  • 3
  • Mass density, kg/m3 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Vibrating tube method
  • 4
  • POMD
  • 1
  • 3
  • Interfacial tension, N/m ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Drop volume
  • 5