화학공학소재연구정보센터
Industrial & Engineering Chemistry Research, Vol.40, No.11, 2532-2543, 2001
Vapor-liquid equilibria and critical behavior of heavy n-alkanes using transferable parameters from the soft-SAFT equation of state
A new set of molecular transferable parameters for the n-alkane series is proposed. n-Alkanes are modeled as homonuclear chainlike molecules formed by tangentially bonded Lennard-Jones Segments of equal diameter and the same dispersive energy. Phase equilibria calculations of heavy pure members of the series, up to n-octatetracontane. (n-C48H98), and of ethane/n-decane and ethane/n-eicosane mixtures are performed with the soft-SAFT (statistical associating fluid theory) equation of state. This SAFT-type equation explicitly accounts for repulsive and dispersive forces in the reference term through a Lennard-Jones interaction potential, and it has; been proven to accurately describe the phase behavior of light n-alkanes. Using the new set of parameters, the soft-SAFT equation is able to accurately predict the phase behavior of pure heavy n-alkanes. The dependence of the critical properties of pure n-alkanes with the-carbon number is also predicted to be in quantitative agreement with experimental data, validating, at the same time, some recent simulation results of heavy members of the series. For the mixtures, the use of simple Lorentz-Berthelot combining rules provides quantitative agreement with experimental-data over a broad. range of temperatures and pressures. The physical. meaning and transferability of these parameters are also discussed.