Numerous studies have been presented for modeling of water containing systems with the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EOS), and more than 20 water parameter sets have been published with emphasis on different applications. In this work, eight of these sets and new estimated parameters with different association schemes are systematically compared on describing properties of pure water, the liquid-liquid equilibria (LLE) of water with hydrocarbons, and the vapor-liquid (VLE) and/or vapor-liquid-liquid equilibria (VLLE) of water with 1-alcohols. An interactive procedure is further proposed for including the LLE of water with hydrocarbons into the pure fluid parameter estimation. The results show that it is possible for PC-SAFT to give an accurate description of the LLE of water and hydrocarbons while retaining satisfactory accuracy for both vapor pressure and saturated liquid density of water. For the aforementioned aqueous systems, the PC-SAFT correlations using the newly developed parameters are compared with the corresponding correlations of the cubic plus association EOS. The two models show comparable results for phase equilibria, and both of them fail to describe second-order derivative properties of water, i.e., residual isochoric heat capacity and speed of sound. The ability of the models to predict the monomer (free site) fractions of saturated pure water is investigated and discussed from various aspects. The results suggest that more experimental or theoretical studies are needed.
Industrial and Engineering Chemistry Research, 2014, Vol 53, Issue 37, p. 14493-14507
ENGINEERING,; VAPOR-LIQUID-EQUILIBRIA; PERTURBED-CHAIN SAFT; TEMPERATURE MUTUAL SOLUBILITIES; PURE COMPOUND PARAMETERS; BONDING NRHB THEORY; THEORY SPC-SAFT; OF-STATE; PHASE-EQUILIBRIA; FLUID THEORY; ASSOCIATING SYSTEMS