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

Abstract

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 coworkers, 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.

Modeling of the Phase Behavior of Carboxylic Acid Systems Using the SAFT-VR Mie DBD Model: Application to the Simulation of the Acrylic Acid Production Process

“…These deviations are of smaller magnitude compared with those obtained by Ribeiro et al using 1A association models and similar to the results obtained with 2B association models . It would be interesting to see if the more detailed association model of Marshall or a multipolar version of SAFT-VR Mie could provide a more accurate description of the liquid heat capacity of acetic acid.…”

“…To improve the results, it may be necessary to explore better SAFT-VR Mie models for water . The inclusion of multipolar interactions and the partial dissociation of the acid could also result in a better description of the data.…”

A Numerical Study of Vapor–Liquid Equilibrium in Binary Refrigerant Mixtures Based on 2,3,3,3-Tetrafluoroprop-1-ene

“…The development of EoS is also shorter than experimental approaches. Some EoS approaches have been applied to study the VLE of binary refrigerant mixtures, including modified Peng-Robinson (PR) EoS [11,[16][17][18][19][20], PR + non-random twoliquids model [12,14,[21][22][23][24], modified statistical associating fluid theory (SAFT) EoS [25,26], Patel-Teja EoS [13], and Carnahan-Starling-DeSantis EoS [20,27]. Although these calculation works gave good performances, there are few EoS calculation works that consider hydrogen-bonding associations.…”