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

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

2010-01-12

arxiv.org/abs/1001.1857v1

Atmospheric Research 101(3): 519-526 (2011)

Physics

Atmospheric and Oceanic Physics

Scientific paper

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. Simulation results for the carrier gas influence on the nucleation rate are compared with the classical nucleation theory (CNT) considering the "pressure effect" [Phys. Rev. Lett. 101: 125703 (2008)]. It is found that the presence of air as a carrier gas decreases the nucleation rate only slightly and, in particular, to a significantly lower extent than predicted by CNT. The nucleation rate of carbon dioxide is generally underestimated by CNT, leading to a deviation between one and two orders of magnitude for pure carbon dioxide in the vicinity of the spinodal line and up to three orders of magnitude in presence of air as a carrier gas. Furthermore, CNT predicts a temperature dependence of the nucleation rate in the spinodal limit, which cannot be confirmed by molecular simulation.

Affiliated with

Also associated with

No associations

Rating

The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-459191