Hydrophobic Interactions Described Using Hetero-segmented PC-SAFT: 1. Alcohol/water mixtures

The hydrophobic effect plays a central role in aqueous systems containing molecules with hydrophobic moieties. Despite the relevance of this effect for chemical processes or pharmaceutical applications, modeling remains challenging even using molecular-based models such as different versions of the Statistical Associating Fluid Theory. This work shows the feasibility of hetero-segmented PC-SAFT for this purpose. This model was used as a group contribution method to build molecules from different functional groups, namely from CH2, CH3, and CH2OH groups. Saturated-liquid densities and vapor pressures of n-alkanes and n-alcohols as well as binary mixtures of these molecules were accurately described by this approach. The description of aqueous mixtures containing n-alkanes and n-alcohols was improved compared to state-of-the-art modeling by explicitly accounting for intermolecular interactions resulting in the hydrophobic effect. The so-obtained framework describes the two liquid−liquid equilibrium phases in mixtures of n-alkanes or n-alcohols with water equally well using a single set of transferable parameters. The model was also validated for vapor-liquid equilibria, solid-liquid equilibria, infinite-dilution properties, as well as octanol/water partition coefficients and showed quantitative agreement with experimental data.