Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Measurement and prediction of multicomponent diffusion coefficients in four ternary liquid systems

Rehfeldt, S.[Sebastian], Stichlmair, J.[Johann]
Fluid Phase Equilib. 2010, 290, 1-2, 1-14
ABSTRACT
Knowledge of diffusion coefficients in liquids is of great importance for the calculation and simulation of mass transfer processes. In the literature, only a few models for multicomponent diffusion coefficients are found. Due to lack of experimental multicomponent diffusion data, these models have not been verified for real systems until now. To overcome this limitation, multicomponent diffusivities were measured within the whole concentration space of four ternary systems. Fick diffusivities were transformed to less concentration dependent Maxwell Stefan diffusivities using the thermodynamic correction factor. Four prediction models were tested by comparing predicted values with experimental data. In systems with nearly ideal thermodynamic behavior, multicomponent diffusion prediction shows promising results. In strongly non-ideal systems, all tested prediction models show large deviations. Thus, the quality of predicted diffusion coefficients strongly depends on an accurate thermodynamic description of the system.
Compounds
# Formula Name
1 C3H6O acetone
2 C3H8O propan-1-ol
3 C4H10O butan-1-ol
4 H2O water
5 C4H9Cl 1-chlorobutane
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
  • 1
  • 2
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • holographic laser-interferometry using flow junction cell
  • 11
  • POMD
  • 1
  • 2
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • equation
  • 11
  • POMD
  • 1
  • 3
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • holographic laser-interferometry using flow junction cell
  • 12
  • POMD
  • 1
  • 3
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • equation
  • 12
  • POMD
  • 1
  • 4
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • holographic laser-interferometry using flow junction cell
  • 7
  • POMD
  • 1
  • 4
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • equation
  • 7
  • POMD
  • 2
  • 4
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • equation
  • 8
  • POMD
  • 2
  • 4
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • holographic laser-interferometry using flow junction cell
  • 8
  • POMD
  • 2
  • 5
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • holographic laser-interferometry using flow junction cell
  • 7
  • POMD
  • 2
  • 5
  • Binary diffusion coefficient, m2/s ; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • equation
  • 7