Artículo
Numerical calculation of the rate of homogeneous gas-liquid nucleation in a Lennard-Jones system
Autor/es | Rein ten Wolde, Pieter
Ruiz Montero, María José Frenkel, Daan |
Departamento | Universidad de Sevilla. Física Atómica, Molecular y Nuclear |
Fecha de publicación | 1999-01 |
Fecha de depósito | 2020-05-05 |
Publicado en |
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Resumen | We report a computer-simulation study of the absolute rate of homogeneous gas–liquid nucleation in a Lennard-Jones system. The height of the barrier has been computed using umbrella sampling, whereas the kinetic prefactor ... We report a computer-simulation study of the absolute rate of homogeneous gas–liquid nucleation in a Lennard-Jones system. The height of the barrier has been computed using umbrella sampling, whereas the kinetic prefactor is calculated using molecular dynamics simulations. The simulations show that the nucleation process is highly diffusive. We find that the kinetic prefactor is a factor of 10 larger than predicted by classical nucleation theory. |
Cita | Rein ten Wolde, P., Ruiz Montero, M.J. y Frenkel, D. (1999). Numerical calculation of the rate of homogeneous gas-liquid nucleation in a Lennard-Jones system. The Journal of Chemical Physics, 110 (3), 1591-1599. |
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