Steady-State Homogeneous Nucleation and Growth of Water Droplets: Extended Numerical Treatment

Abstract

The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in [Molinero, V.; Moore, E. B. \textit{J. Phys. Chem. B} \textbf{2009}, \textit{113}, 4008-4016]. The investigation covers the temperature range $273\le T/K\le 363$ and the system's pressure $p\simeq 1$ atm. The thermodynamic integration scheme and the extended mean first passage time method as a tool to find the nucleation and cluster growth characteristics are applied. The surface tension is numerically estimated and is compared with the experimental data for the considered temperature range. We extract the nucleation characteristics such as the steady-state nucleation rate, the critical cluster size, the nucleation barrier, the Zeldovich factor; perform the comparison with the other simulation results and test the treatment of the simulation results within the classical nucleation theory. We found that the liquid droplet growth is unsteady and follows the power law. At that, the growth laws exhibit the features unified for all the considered temperatures. The geometry of the nucleated droplets is also studied.

25 pages, 7 figures, 1 table

References in corpus (4)

• Comparison of free energy methods for molecular systems
• Shear induced crystallization of an amorphous system
• Shear Induced Structural Ordering of a Model Metallic Glass
• Crystal nucleation and cluster-growth kinetics in a model glass under shear

Cited by in corpus (8)

• Change in the Crystallization Features of Supercooled Liquid Metal with an Increase in the Supercooling Level
• Scaling law for crystal nucleation time in glasses
• Structure and Morphology of Crystalline Nuclei arising in a Crystallizing Liquid Metallic Film
• Caveats of mean first-passage time methods applied to the crystallization transition: effects of non-Markovianity
• Cavity nucleation in single-component homogeneous amorphous solids under negative pressure
• Kinetics of inherent processes counteracting crystallization in supercooled monatomic liquid
• Liquid-Liquid Crossover in Water Model: Local Structure vs. Kinetics of Hydrogen Bonds
• A model solution of the generalized Langevin equation: Emergence and Breaking of Time-Scale Invariance in Single-Particle Dynamics of Liquids