Molecular simulation study on the solubility of carbon dioxide in mixtures of cyclohexane + cyclohexanone

Molecular simulation data on the vapor–liquid equilibrium and the Henry's law constant of carbon dioxide in mixtures of cyclohexane + cyclohexanone are presented. The agreement between simulation results and the available experimental data is good. For the present predictions, new molecular models for cyclohexane and cyclohexanone are developed. The resulting molecular models for cyclohexane and cyclohexanone show mean unsigned deviations with respect to experimental data considering the whole temperature range from triple point to critical point of 0.4% and 0.9% for the saturated liquid density, 3% and 2.7% for the vapor pressure, and 6% and 5.3% for the enthalpy of vaporization, respectively. The carbon dioxide model is taken from preceding work.

► New molecular models for cyclohexane and cyclohexanone are developed.
► Thermodynamic properties of pure cyclohexane and pure cyclohexanone predicted by molecular simulation.
► VLE for the three binary mixtures out of carbon dioxide, cyclohexane and cyclohexanone are predicted by molecular simulation.
► Henry's law constant of carbon dioxide in the mixture cyclohexane + cyclohexanone is predicted.
► Extensive comparison to experimental data is given.