Molecular mechanism of vapor-liquid nucleation

Molecular dynamics simulations were executed to investigate the mechanism o f nucleation in Lennard-Jones binary vapor. It is found that nucleation aro und an ion-like, or "seed" particle takes place at the supersaturation rati o which is too low to cause homogeneous nucleation. At lower supersaturatio n ratio, no clusters larger than a certain size (15 similar to 20) appear a round the seed. We also executed Monte Carlo simulations to estimate the fr ee energy of cluster formation under the same conditions. The free energy c urves estimated from Monte Carlo simulations are consistent with the result s of the molecular dynamics simulations.