Homogeneous nucleation and growth in supersaturated zinc vapor investigated by molecular dynamics simulation

Abstract

Homogeneous nucleation and growth of zinc from supersaturated vapor are investigated by nonequilibrium molecular dynamics simulations in the temperature range from 400 to 800 K and for a supersaturation ranging from log S=2 to 11. Argon is added to the vapor phase as carrier gas to remove the latent heat from the forming zinc clusters. A new parametrization of the embedded atom method for zinc is employed for the interaction potential model. The simulation data are analyzed with respect to the nucleation rates and the critical cluster sizes by two different methods, namely, the threshold method of Yasuoka and Matsumoto [J. Chem. Phys. 109, 8451 (1998)] and the mean first passage time method for nucleation by Wedekind et al. [J. Chem. Phys. 126, 134103 (2007)]. The nucleation rates obtained by these methods differ approximately by one order of magnitude. Classical nucleation theory fails to describe the simulation data as well as the experimental data. The size of the critical cluster obtained by the mean first passage time method is significantly larger than that obtained from the nucleation theorem.

Solid–fluid phase transitions under extreme pressures including negative ones

“…It should be mentioned that such system can have an equilibrium between solid and vapor, however, for non-equilibrium, non-steady-state conditions, the system evolves via the liquid state. In molecular dynamics simulations of nucleation in supersaturated metal vapor the sequence is found as suggested by the step rule, namely, a liquid cluster followed by subsequent solidification [56][57][58].…”

Investigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations

“…Toxvaerd (25,26), Laasonen et al (27), Wedekind et al (23), Horsch et al (28), and one of the present authors (29) investigated the homogeneous nucleation of Lennard-Jones systems. A similar approach has also been employed for the simulation of the formation of nanoparticles from highly supersaturated metal vapor (30)(31)(32)(33). The choice of methanol for this investigation has several reasons.…”

Saturated sodium chloride solution under an external static electric field: A molecular dynamics study

“…A larger HOP value corresponds to a more heterogeneous configuration, We employed the threshold method proposed by Yasuoka and Matsumoto to determine the nucleation rates. [39,40] In this method, the number of ions in a cluster larger than a certain threshold value is calculated versus simulation time, and the nucleation rate defined in the CNT is just the slope of the characteristic linear region of the nucleation growth line divided by the volume. The clusters in our sampled configurations were determined according to Hassan's definition [15] that an ion cluster is an array of ions in which each ion is connected with at least one another ion.…”