Modelling the thermodynamic properties and fluid-phase equilibria of n-perfluoroalkanes and their binary mixtures with the SAFT-γ Mie group contribution equation of state

Solubility of water in mixtures of (n-alkanes + n-perfluoroalkanes) and in n-perfluoroalkylalkanes: experiments and modelling with the SAFT-γ Mie group-contribution approach

“…The n-alkane and n-alkyl segments of the PFAA molecules are modelled here using the SAFT-γ Mie description of n-alkanes reported by Papaioannou et al [41], while their n-perfluorinated counterparts are described using the parameters recently developed by Morgado et al [50]. The corresponding model for water was presented by Dufal et al [48].…”

“…This model does not lead to the large excess volume and excess enthalpy of the solvent mixture. We then consider a second model (Model II) using the binary interaction parameters determined in previous work [38], which reproduce the large excess volume and excess enthalpy of the solvent mixture. The results of the predictions obtained with both models are represented in Figure 3 together with the experimental data.…”

“…We have previously reported various properties of pure liquid PFAA including the liquid density [31,32], vapour pressure [33], viscosity [34], and surface tension [35]. The partial molar volumes of PFAA in n-octane at infinite dilution [36,37] and the water-PFAA liquid-liquid interfacial tension [38] have also been measured over a range of temperatures, pressures, and relative length of the hydrogenated and fluorinated n-alkyl chains. These data were crucial for the development, parameterisation, and testing of the molecular models and force fields used in computer simulations and theoretical calculations.…”

Modeling the Fluid-Phase Equilibria of Semifluorinated Alkanes and Mixtures of (n-Alkanes + n-Perfluoroalkanes) with the SAFT-γ Mie Group-Contribution Approach

“…The n-alkanes (CH 3 and CH 2 segments) are modeled following the work of Papaioannou et al, 56 whereas the parameters for the n-perfluoroalkane parameters (CF 3 and CF 2 segments) are taken from the recent study by Morgado et al 66 The interactions between fluorinated and hydrogenated segments are estimated here by optimizing the description of the properties of the prototypical and well-studied n-hexane (H6) + n-perfluorohexane (F6) mixture. Both the unlike interaction energies ε kl and repulsive Mie exponents λ kl r , are adjusted in order to describe simultaneously the various properties of this mixture.…”