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A random walk through the dynamics of homogeneous vapor-liquid David M. Huang and Phil Attarda
 

Summary: A random walk through the dynamics of homogeneous vapor-liquid
nucleation
David M. Huang and Phil Attarda
School of Chemistry, University of Sydney, New South Wales 2006, Australia
Received 11 January 2005; accepted 8 February 2005; published online 29 April 2005
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. 2005 American Institute of Physics.
DOI: 10.1063/1.1884086
I. INTRODUCTION
Classical nucleation theory CNT provides a simple
analytic expression for the rate of homogeneous vapor-liquid
nucleation by relying on several assumptions. One such as-
sumption is that the growing liquid droplet is spherical in
shape and of uniform liquid density. The free energy of
nucleation at a given temperature and supersaturation is a

  

Source: Attard, Phil - School of Chemistry, University of Sydney

 

Collections: Chemistry