Vapor–Liquid Equilibria of Alternative Refrigerants by Molecular Dynamics Simulations

Abstract

Alternative refrigerants HFC-152a (CHF₂CH₃), HFC-143a (CF₃CH₃), HFC-134a (CF₃CH₂F), and HCFC-142b (CF₂ClCH₃) are modeled as a dipolar two-center Lennard–Jones fluid. Potential parameters of the model are fitted to the critical temperature and vapor–liquid equilibrium data. The required vapor–liquid equilibrium data of the model fluid are computed by the Gibbs–Duhem integration for molecular elongations L=0.505 and 0.67, and dipole moments μ*²=0, 2, 4, 5, 6, 7, and 8. Critical properties of the model fluid are estimated from the law of rectilinear diameter and critical scaling relation. The vapor–liquid equilibrium data are represented by Wagner equations. Comparison of the vapor–liquid equilibrium data based on the dipolar two-center Lennard–Jones fluid with data from the REFPROP database shows good-to-excellent agreement for coexisting densities and vapor pressure.