title: A random walk through the dynamics of homogeneous vapor-liquid nucleation.
abstract: A method of calculating rates of homogeneous vapor-liquid nucleation based on Langevin dynamics of a few relevant degrees of freedom on a free-energy surface is proposed. The surface is obtained here from simulation and from a semi empirical expression. The mass and friction coefficients are derived from atomistic umbrella-sampling molecular-dynamics simulations. The calculated nucleation rate agrees with atomistic simulations for one particular state point of the Lennard-Jones fluid. The present method is about four orders of magnitude more computationally efficient than the direct atomistic simulation of the transmission coefficient.
authors.affiliation: School of Chemistry, University of Sydney, New South Wales, Australia.
authors.forename: David M
authors.initials: DM
authors.lastname: Huang
authors.forename: Phil
authors.initials: P
authors.lastname: Attard