Equation of State for Free Energy of Homogeneous Nucleation in Supersaturated Lennard-Jones Vapor Phase Derived by Monte Carlo Simulations

We estimated the free energy of homogeneous nucleation in supersaturated Lennard-Jones vapor phase by using Monte Carlo simulations. The nucleation free energy of an N-particle cluster is obtained as the difference between the free energies of the cluster phase and the monomer phase in an N-particle system. In the previous papers, we estimated the Helmholtz free energy of the nucleation by MC calculations under a fixed volume per particle, V/N = 43.2 (sigma)^3, and the equation of state of the nucleation energy as a function of cluster size and temperature. In this study, we carried out some additional MC calculations under different volumes per particle and took into consideration the pressure to estimate the Gibbs free energy of the nucleation. Then we established the equations of state of the Helmholtz and Gibbs free energies of nucleation as a function of cluster size, temperature, and volume or pressure.