New correlations for calculating the simulation parameters
of the perturbed-chain
version of the statistical associating fluid theory (PC-SAFT) equation
of state for nonpolar hydrocarbons are presented in this work. The
three PC-SAFT simulation parameterssegment number (m), segment diameter (σ), and segment–segment interaction
energy (ε/k)are correlated to molecular weight
and density at 20 °C for a database of 46 components containing n-alkanes, benzene derivatives, and naphthalene derivatives.
The accuracy of the correlations is also tested for cycloalkanes.
Contrary to PC-SAFT correlations available in the literature, the
correlations developed in this work are optimized to minimize the
error in vapor pressure and saturated liquid density for the components
in the database rather than matching the respective PC-SAFT parameters.
It is found that this approach yields increased accuracy for vapor
pressure and density as compared to other correlations in the literature.
Additionally, the new correlations are not family-specific, making
them useful in modeling mixtures of unknown composition and chemical
structure. The developed correlations are tested in modeling density
and derivative properties for binary, ternary, and quinary mixtures,
each treated as a lumped solvent (or a single pseudocomponent). The
investigated mixtures contain n-alkanes, isoalkanes,
cycloalkanes, benzene derivatives, and naphthalene derivatives. The
calculations require knowledge of only the molecular weight and density
at 20 °C of the mixture of interest without the need of specifying
its composition or chemical structure. The improved accuracy of the
proposed approach in modeling volumetric properties of hydrocarbon
mixtures makes it an excellent candidate for crude oil modeling applications.