A random walk through the dynamics of homogeneous vapor-liquid nucleation |
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Authors: | Huang David M Attard Phil |
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Institution: | School of Chemistry, University of Sydney, New South Wales, Australia. |
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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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