Molecular Modeling Of Hydrogen Bonding Fluids: Transport Properties And Vapor-Liquid Coexistence

Predictions of the transport properties self-diffusion coefficient and shear viscosity are presented for a recently developed molecular ammonia model. These data show mean unsigned deviations to the experiment over a temperature range from 200 to 500 K of 8 % for the self-diffusion coefficient and 12% for the shear viscosity. Furthermore, the vapor-liquid equilibria of the ternary system carbon dioxide+cyclohexanol+cyclohexane and its binary subsystems are investigated. The modified Lorentz-Berthelot combination rule with one state-independent binary interaction parameter was used for the pairwise unlike dispersive interactions. Per binary subsystem, the parameter was adjusted to a single experimental vapor pressure. The binary subsystems are in good agreement with experimental data throughout the entire composition range. For the ternary system, the vapor pressure is under-predicted by about 12 %.