Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures

Abstract

The metastable region of binary mixtures is examined with the PC-SAFT equa-tion of state (EOS) and compared to molecular simulations. The studied mixtures are Methane + Ethane, Methanol + Ethanol, Carbon Dioxide + Toluene, Carbon Dioxide + Hydrogen Chloride and Hydrogen Chloride + Toluene. In order to cal-culate the spinodal, the second partial derivatives with respect to the components molarities are analytically determined for the PC-SAFT EOS. Thermal properties as well as the spinodal points determined using PC-SAFT and molecular simula-tion are compared. For the studied metastable gas phases the results obtained with PC-SAFT and the molecular simulations agree well. For liquid phases the meta-stable region calculated with the PC-SAFT EOS is typically broader than that ob-tained from the molecular simulations. No unphysical results were obtained with PC-SAFT for metastable states. Hence, PC-SAFT EOS is found to be principally suitable for predicting metastable states and spinodals of mixtures.