Vapor-Liquid Equilibria - Saturated Densities and Critical Point

Saturated densities for the vapor and liquid phase are accessible via Gibbs-Ensemble Monte Carlo simulations. Recording the vapor-liquid equilibria at several temperatures along the boiling curve yields also a compound's critical point. The illustration shows simulation results in comparison to experimental reference data, model parameters were taken from Ref. 1.

The reference critical point was determined from the density data points by same method as the computed one; the experimentally determined value is at 469.2K and 0.314 g/ml.

1. MH Ketko: Development of the TraPPE-UA force field for ethylene oxide