The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation

Vapour–liquid equilibria (VLE) and the influence of an inert carrier gas on homogeneous vapour to liquid nucleation are investigated by molecular simulation for quaternary mixtures of carbon dioxide, nitrogen, oxygen, and argon. Canonical ensemble molecular dynamics simulation using the Yasuoka–Matsumoto method is applied to nucleation in supersaturated vapours that contain more carbon dioxide than in the saturated state at the dew line. Established molecular models are employed that are known to accurately reproduce the VLE of the pure fluids as well as their binary and ternary mixtures. On the basis of these models, also the quaternary VLE properties of the bulk fluid are determined with the Grand Equilibrium method.