We report Monte Carlo simulations that show both vapor-liquid and closed-loop liquid-liquid equilibrium in a pure substance, for a model fluid that forms orientation-dependent intermolecular bonds. This is the first time that direct evidence of liquid-liquid immiscibility in a pure fluid has been found using exact methods. Because the model is formulated in terms of a tetrahedrally coordinated molecule, the results are relevant to a broad class of substances, particularly to the transitions between amorphous phases which are known to occur in H2O, SiO2, and GeO2.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)