Molecular Dynamics Simulations of Nucleation

Systems of many thousand Lennard–Jones (LJ) particles are quenched to a quasi-equilibrium vapor states where homogeneous and heterogeneous nucleations appear. The heterogeneous nucleation is obtained for systems confined in between planar surfaces. The effect of the surfaces on nucleation is established as well as the cluster distribution and the growth at onset of homogeneous and heterogeneous nucleation. The simulations demonstrate the surfaces “catalytic” effect on nucleation, caused by the enhanced super saturation near the surface due to the increased density. The effect of a carrier gas on homogeneous nucleation is determined for a mixture of LJ particles with inert carrier particles. The kinetics of droplet growth is obtained from the flow of particles and sub-clusters to and from the droplets.