Molecular mechanism of vapor-liquid nucleation

Molecular dynamics simulations were executed to investigate the mechanism of nucleation in Lennard-Jones binary vapor. It is found that nucleation around an ion-like, or "seed" particle takes place at the supersaturation ratio which is too low to cause homogeneous nucleation. At lower supersaturation ratio, no clusters larger than a certain size (15 ≃ 20) appear around the seed. We also executed Monte Carlo simulations to estimate the free energy of cluster formation under the same conditions. The free energy curves estimated from Monte Carlo simulations are consistent with the results of the molecular dynamics simulations.