RESEARCH NOTE Molecular simulation of the liquid-liquid equilibria of binary mixtures containing dipolar and non-polar components interacting via the Keesom potential

Abstract

The Gibbs ensemble is used to simulate the liquid–liquid equilibria of binary mixtures containing dipolar and non-polar components.The interactions of the dipolar fluid are calculated using the Keesom intermolecular potential. The liquid–liquid coexistence properties are reported for different pressures and different combinations of dipolar/non-polar molecules. The critical properties of the mixtures are estimated. The ability of a dipole to induce phase separation is influenced by the dispersion energy of the molecule. Phase separation is enhanced if the dipolar molecule is also the component with the greatest dispersion energy.