Monte Carlo Simulations of Surface Induced Nucleation

Gas-Liquid nucleation for Lennard-Jonesium (LJ) on an implicit surface was simulated using the Aggregation-Volume-Bias Monte Carlo technique to obtain the nucleation free energy and other important properties. The simulation was carried out at a reduced temperature of 0.5 for clusters containing up to 1000 LJ particles. It was found that the deviation from the theoretical prediction indicates a transitional trend from 3D geometry to 2D planar geometry as the surface-particle interaction parameter, epsilon*, was increased. It was also found that at intermediate epsilon* values the surface-particle interaction can promote crystallization; however, at higher epsilon* values, crystallization is hindered presumably due to the formation of a 2D-like cluster.