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