Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

SAFT-.gamma. force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes

Lobanova, O.[Olga], Mejia, A.[Andres], Jackson, G.[George], Muller, E. A.[Erich A.]
J. Chem. Thermodyn. 2016, 93, 320-336
ABSTRACT
The SAFT-.gamma. coarse graining methodology (Avendano et al., 2011) is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes. The effective intermolecular interactions between the coarse grained (CG) segments are directly related to macroscopic thermodynamic properties by means of the SAFT-.gamma. equation of state for molecular segments represented with the Mie (generalised Lennard Jones) intermolecular potential (Papaioannou et al., 2014). The unlike attractive interactions between the components of the mixtures are represented with a single adjustable parameter, which is shown to be transferable over a wide range of conditions. The SAFT-.gamma. Mie CG force fields are used in molecular-dynamics simulations to predict the challenging (vapour + liquid) and (liquid + liquid) fluid-phase equilibria characterising these mixtures, and to study phenomena that are not accessible directly from the equation of state, such as the interfacial properties. The description of the fluid-phase equilibria and interfacial properties predicted with the SAFT-.gamma. Mie force fields is in excellent agreement with the corresponding experimental data, and of comparable if not superior quality to that reported for the more sophisticated atomistic and united-atom models.
Compounds
# Formula Name
1 C6H14 hexane
2 H2O water
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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 1
  • 2
  • Mass density, kg/m3 ; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Vibrating tube method
  • 9
  • POMD
  • 1
  • 2
  • Mass density, kg/m3 ; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Vibrating tube method
  • 9