Numerical calculation of the rate of homogeneous gas-liquid nucleation in a Lennard-Jones system
We report a computer-simulation study of the absolute rate of homogeneous gas–liquid nucleation in a Lennard-Jones system. The height of the barrier has been computed using umbrella sampling, whereas the kinetic prefactor is calculated using molecular dynamics simulations. The simulations show that the nucleation process is highly diffusive. We find that the kinetic prefactor is a factor of 10 larger than predicted by classical nucleation theory.
|Journal||J. Chem. Phys.|
ten Wolde, P.R, Ruiz-Montero, M.J, & Frenkel, D. (1999). Numerical calculation of the rate of homogeneous gas-liquid nucleation in a Lennard-Jones system. J. Chem. Phys., 110, 1591–1599.