A set of molecular models for carbon monoxide and halogenated hydrocarbons

Abstract

Molecular models are presented for carbon monoxide and 53 halogenated methane, ethane, and ethene derivatives, among which are important alternative refrigerants. The models are based on the two-center Lennard-Jones plus point dipole or plus point quadrupole pair potentials. The model parameters were adjusted to experimental vapor–liquid equilibria of the pure fluids using a highly efficient procedure. The application of these models to the calculation of vapor–liquid equilibria and homogeneous fluid state points by molecular simulation shows good to excellent agreement with experimental results. The present molecular models describe the vapor pressures in most cases significantly better than models available in the literature. Typical mean relative deviations between simulation results and experiments are 0.5% for the saturated liquid density, 4% for the vapor pressure, and 3% for the enthalpy of vaporization. Due to the compatibility of the presented models, the prediction of vapor–liquid equilibria of mixtures is straightforward.