Intramolecular coupling as a mechanism for a liquid-liquid phase transition.

We study a model for water with a tunable intramolecular interaction J(sigma), using mean-field theory and off-lattice Monte Carlo simulations. For all J(sigma)> or =0, the model displays a temperature of maximum density. For a finite intramolecular interaction J(sigma)>0, our calculations support the presence of a liquid-liquid phase transition with a… CONTINUE READING