Accurate molecular dynamics simulations are reported which quantify the contributions of two- and three-body interactions in the gas, liquid, and solid phases of argon at both subcritical and supercritical conditions. The calculations use an accurate two-body potential in addition to contributions from three-body dispersion interactions from third-order triple-dipole interactions. The number de...

A comprehensive mixed-solvent electrolyte model has been applied to calculate phase equilibria and other thermodynamic properties of multicomponent solutions containing salts, acids and bases in wide concentration ranges. The model combines an excess Gibbs energy model with detailed speciation calculations. The excess Gibbs energy model consists of a long-range interaction contribution represen...

A density-of-states Monte Carlo method is proposed for simulations of solid-liquid phase equilibria. A modified Wang-Landau density-of-states sampling approach is used to perform a random walk in regions of potential energy and volume relevant to solid-liquid equilibrium. The method provides a direct estimate of the relative density of states [Omega(U,V)] and thus the relative free energy withi...