MD simulation estimation of saturation pressure and vapor-liquid equilibrium for binary blends of HFO-1234yf and HFO-1123

Abstract

Saturation pressure and vapor-liquid equilibrium data of low GWP hydrofluoroolefin compound HFO-1234yf (2,3,3,3-tetrafluoropropene) and its binary blends with HFO-1123 (1,1,2-trifluoroethene) were estimated using molecular dynamics (MD) simulation with the aid of COMPASS force field from 214.15 K to 330.15 K. The maximum absolute deviations of present saturated vapor pressure data from published experimental results were 0.03% for HFO-1123 system and 0.017% for HFO-1234yf system. These models were used to estimate the saturated vapor pressure for six different mixtures of HFO-1234yf and HFO-1123. The saturated liquid and vapor densities, the vapor-liquid coexistence curve (VLCC), and the critical points of the blended refrigerants with various molecular mass fractions were predicted using MD simulations and Gibbs ensemble Monte Carlo (GEMC) simulations. The critical points of HFO-1234yf and HFO-1123 matched well with published data.