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.

© Fraunhofer SCAI

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