Water liquid-vapor equilibrium by molecular dynamics: Alternative equilibrium pressure estimation

Liquid - Vapor Equilibrium/Distillation

Background The volatility of a compound is its ability to change into a vapor, or to evaporate at a particular temperature and pressure. The normal boiling point of a liquid usually allows comparison of its volatility to other materials, with lower boiling points indicating greater volatility, but this may be affected somewhat by the presence of other materials. Comparison of the concentration ...

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

Harmony Search for Parameter Estimation in Vapor- Liquid Equilibrium Modeling

This study introduces the application of Harmony Search (HS) method for solving the parameter estimation problem in vapor-liquid equilibrium data modeling. The performance of this novel stochastic optimization strategy has been tested using several sets of binary vaporliquid equilibrium data with local composition models and the classical approach of least squares. Our results indicate that HS ...

Non-equilibrium Molecular Dynamics

Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and nonequilibrium macroscopic states is more difficult to establish [1,2]. For systems lying near equilibrium, linear response theory provides a route to derive linear macroscopic laws an...

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

It is often difficult to determine the solid-liquid transition by conventional simulation techniques because of the computational challenges posed by two dense phases. Hansen and Verlet [Han69] reported the first molecular simulation results for solid-liquid phase coexistence. They used a thermodynamic integration algorithm that involves the accurate evaluation of free energies. The widely used...