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 possible liquid-liquid critical point for water, likely preempted by inevitable freezing. For J=0, the liquid-liquid critical point disappears at T=0.
Franzese
Giancarlo
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Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Marqués
Manuel I
MI
Eugene Stanley
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