Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations.

Toward a Comprehensive Model of Snow Crystal Growth: 3. The Correspondence Between Ice Growth from Water Vapor and Ice Growth from Liquid Water

We examine ice crystal growth from water vapor at temperatures near the melting point, when surface premelting creates a quasiliquid layer at the solid/vapor interface. Recent ice growth measurements as a function of vapor supersaturation have demonstrated a substantial nucleation barrier on the basal surface at these temperatures, from which a molecular step energy can be extracted using class...

Phase Coexistence in Clusters

An analytical cluster wetting model is developed, based on minimization of an expression for the free energy, for solid-liquid equilibrium coexistence states in clusters. For given materials’ characteristic interfacial energies of the solid and liquid phases, the model relates the fraction of the solid-phase area wetted by the liquid to the volume fraction of the two phases. Equilibrium coexist...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation

In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....

The Melting Lines of Model Systems Calculated from Coexistence Simulations

We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4e(s/r) interactions for n59 and n512, and for Lennard-Jones systems, in order to calculate the equilibrium melting curve. The coexisting systems evolve rapidly toward the melting temperature. The P – T melting curves agree well with previous calculations, as do the other bulk phase properti...