Intramolecular coupling as a mechanism for a liquid-liquid phase transition -: art. no. 011103

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)greater than or equal to0, 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 possible liquid-liquid critical point for water, likely preempted by inevitable freezing. For J=0, the liquid-liquid critical point disappears at T=0.