A random walk through the dynamics of homogeneous vapor-liquid nucleation
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2005
Authors
Huang, D.
Attard, P.
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Journal article
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Journal of Chemical Physics, 2005; 122(17):174503-1-174503-8
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David M. Huang and Phil Attard
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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.
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© 2005 American Institute of Physics