Molecular Simulation Studies on the Vapor–Liquid Phase Equilibria of Binary Mixtures of R-1234yf and R-1234ze(E) with R-32 and CO2

Abstract

Different fluoropropenes are currently considered as refrigerants, either as pure compounds or as components in low GWP (global warming potential) refrigerant mixtures. However, experimental data for the thermophysical properties of fluoropropenes and their mixtures are in general rare, which hampers the exploration of their performance in technical applications. In our earlier work [Raabe, G.; Maginn, E. J. J. Phys. Chem. B2010, 114, 10133–10142; Raabe, G. J. Phys. Chem. B2012, 116, 5744–5751], we introduced a transferable force field for fluoropropenes that enables reliable predictions of the properties of different fluoropropenes. In this work, we apply the force field model for fluoropropenes to molecular simulation studies on the vapor–liquid phase equilibria in binary mixtures of the tetrafluoropropenes R-1234yf or R-1234ze(E) with the difluoromethane R-32 and CO2 at temperatures from T = (273.15 to 313.15) K. Additionally, we present correlations of the VLE by the PC-SAFT equation of state.