Molecular dynamics study of nucleation in supersaturated vapor of carbon dioxide

Molecular dynamics study has been carried out for nucleation in supersaturated vapor of carbon dioxide. The molecular model is of Lennard–Jones (LJ)+Coulomb type proposed by Murthy et al. [C.S. Murthy, S.F. OʹShea, I.R. McDonald, Mol. Phys. 50 (1983) 531.] and molecular dynamics simulation is within an NEV ensemble. Detailed analyses have been performed for the cluster size distribution, percolation phenomena, reaction rates and equilibrium constants of nucleation, and others.