Use of equilibrium and nonequilibrium molecular dynamics to determine solid-liquid phase coexistence at equilibrium

Three-body interactions and solid-liquid phase equilibria: application of a molecular dynamics algorithm.

The effect of three-body interactions on the solid-liquid phase boundaries of argon, krypton, and xenon is investigated via a novel technique that combines both nonequilibrium and equilibrium molecular dynamics. The simulations involve the evaluation of two- and three-body forces using accurate two-body and three-body intermolecular potentials. The effect of three-body interactions is to substa...

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...

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associat...

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

Molecular Simulation of Three-body Interactions for Vapor-liquid and Solid-liquid Phase Equilibria

The phase behavior of both pure systems and binary mixtures has been widely studied by molecular simulation [1], using techniques such as the Gibbs ensemble [2], Gibbs-Duhem [3] or histogram reweighing [4] algorithms. The common aim of many of these investigations is to accurately predict the phase diagram using effective intermolecular potentials, most notable the Lennard-Jones potential. In c...