Modeling the Vapor-Liquid equilibria of binary and ternary systems comprising associating and non-Associating compounds by using Perturbed-Chain Statistical association fluid Theory. Part I

Modeling vapor–liquid equilibrium and liquid–liquid extraction of deep eutectic solvents and ionic liquids using perturbed‐chain statistical associating fluid theory equation of state. Part II

“…The strength of association A 1 … B 1 is characterized by the PC‐SAFT association parameters ( and ) and the number of associating sites per molecule. It seems two association sites (2B scheme), which were applied to the DESs and ILs, can reasonably predict DES and IL densities at different pressures and temperatures, as reported by other researchers 11,40,41 …”

“…Addition of water can reduce the high viscosity of the ILs, while water content could reduce the amount of CO 2 absorbed primarily due to the decrease in the IL concentration. PC‐SAFT model has been used to model the VLE of the ternary system of IL + CO 2 + water 41 . Addition of water could increase the operational pressure of the system, which can be calculated from PC‐SAFT formulation, as another advantage of this modeling approach for precise design purposes.…”

“…Also, n‐perfluorobutane was considered with dipolar interactions. PC‐SAFT pure‐component parameters of the n‐perfluorohexane (C 6 F 14 ) were used from the previous work, 41 while PC‐SAFT model parameters of the n‐butane and n‐hexane were taken from Gross and Sadowski 38 . According to the sigma‐profile of the electrical charge distribution of the bodies in Figure 11, the mixture of C 4 H 10 + C 4 F 10 almost repels each other and the unlike interactions are more dominant.…”

“…It seems two association sites (2B scheme), which were applied to the DESs and ILs, can reasonably predict DES and IL densities at different pressures and temperatures, as reported by other researchers. 11,40,41 Non-associating compounds without dipolar interactions require only three pure-component parameters, namely the segment number of molecule i (m i ), the temperature-independent segment diameter of molecule i (σ i ), and the dispersion-energy parameter of molecule i (u i /k). Associating compounds need two additional parameters of the association contributions: (1) the effective volume of association (K A,B ), and (2) the association energy parameter (ε A,B ).…”

“…Thus, they require three pure‐component parameters m , σ , and u / k , which were taken from Gross and Sadowski 38,39 . Dipolar interactions were considered for perfluoroalkanes due to their values of dipole moment (~3D) 40,41 …”