Molecular dynamics simulations of gas–liquid nucleation of Lennard-Jones fluid

Grand canonical molecular dynamics simulations have been performed to determine the sizes of critical nuclei in gas–liquid nucleation. The studied system consists of Lennard-Jones (LJ) argon atoms with a potential cutoff of 4.9σ at a reduced temperature of 0.694 and at vapor supersaturations between 3.5 and 6.2. To facilitate comparison with nucleation theories, we have also determined the equilibrium vapor pressure of LJ argon as a function of temperature. The results are compared with other simulation studies, and with predictions of the classical (CNT) and density functional (DFT) nucleation theories. We find that the semiempirical version of the DFT is in excellent agreement with the simulation results, and that the CNT underestimates the number of LJ atoms in the nuclei only very slightly.