A random walk through the dynamics of homogeneous vapor-liquid nucleation | Zendy

David M. Huang | Zendy; Phil Attard | Zendy

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A random walk through the dynamics of homogeneous vapor-liquid nucleation

Author(s) -

David M. Huang,

Phil Attard

Publication year - 2005

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1884086

Subject(s) - nucleation , molecular dynamics , umbrella sampling , statistical physics , homogeneous , degrees of freedom (physics and chemistry) , random walk , langevin dynamics , lennard jones potential , materials science , physics , thermodynamics , chemistry , computational chemistry , mathematics , statistics

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.David M. Huang and Phil Attar

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