Background
The PC-SAFT equation of state (EOS) has been widely applied for estimating thermodynamic properties, drug solubility, and phase equilibria in mixed systems. Accurate application of PC-SAFT to mixtures requires binary interaction parameters kij, which are traditionally fitted to experimental phase equilibrium data.
Methods
This study proposes a novel method to estimate the kij parameters by matching the excess Gibbs free energy predicted by PC-SAFT to that calculated from COSMO-SAC under defined conditions. Thus, the required kij values can be obtained without relying on experimental data. The approach was validated against vapor–liquid equilibrium data for 275 binary systems involving 93 compounds, including both non-associating and associating molecules.
Significant Findings
The average absolute relative deviation in pressure (AARD-P) and the average absolute deviation in vapor-phase mole fraction (AAD-y) were 4.20%, and 1.48% for non-associating systems, and 7.49% and 3.12% for associating systems, respectively. This level of accuracy is significantly better than that achieved by PC-SAFT without kij parameters and is comparable to the performance of COSMO-SAC. Moreover, the proposed method offers distinct advantages over COSMO-SAC alone, particularly under conditions exceeding the critical point of one component. It represents a promising predictive tool for systems lacking experimental phase equilibrium data.
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