Equation of State for Free Energy of Homogeneous Nucleation Derived by Monte Carlo Simulations

We performed Monte Carlo simulations for the homogeneous nucleation on supersaturated Lennard-Jones vapor phase to estimate the equation of state for free energy of the nucleation. The calculations were performed on each system with a fixed number of particles. The initial configuration was distorted cubic lattice. The sample was cooled to low temperature, where all particles become a cluster. In the second stage it was heated enough to vaporize; the monomer phase was obtained. In the third run, the stabilized cluster was heated under the condition that the cluster was not allowed to decompose. In the last run, the system was cooled from initial monomer phase with a condition that the particles were not allowed to make any connections. Helmholtz free energies of the cluster and the monomer phase were obtained by thermodynamic integration. The obtained size of critical nucleus was comparable to the results of the molecular dynamics simulation.