Multipolar SAFT-VR Mie Equation of State: Predictions of Phase Equilibria in Refrigerant Systems with No Binary Interaction Parameter.

An extension of the SAFT-VR Mie equation of state is proposed to predict the properties of multipolar fluids. The new model, referred to as multipolar M-SAFT-VR Mie, incorporates the general multipolar term developed by Gubbins and co-workers, which accounts for dipole-dipole, quadrupole-quadrupole, and dipole-quadrupole interactions. A modification of the third order terms in the perturbation theory results in an accurate description of the simulation data for multipolar Lennard-Jones fluids. Both the M-SAFT-VR Mie and polar soft-SAFT models are extended to account for polarizability, and a good agreement is obtained with molecular simulation data. The M-SAFT-VR Mie model is applied to refrigerant systems, and it is found that including both dipole and quadrupole moments in molecular models leads to more accurate results than using only a dipole moment. The new model provides excellent predictions of the vapor-liquid equilibria of zeotropic and azeotropic refrigerant mixtures without the need for binary interaction parameters, making it a valuable tool for formulating low-GWP working fluids.