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

Giancarlo Franzese, Manuel I. Marqués, and H. Eugene Stanley
Phys. Rev. E 67, 011103 – Published 22 January 2003
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Abstract

We study a model for water with a tunable intramolecular interaction Jσ, using mean-field theory and off-lattice Monte Carlo simulations. For all Jσ>~0, the model displays a temperature of maximum density. For a finite intramolecular interaction Jσ>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.

  • Received 11 March 2002

DOI:https://doi.org/10.1103/PhysRevE.67.011103

©2003 American Physical Society

Authors & Affiliations

Giancarlo Franzese1,2,*, Manuel I. Marqués1, and H. Eugene Stanley1

  • 1Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215
  • 2Dipartimento di Ingegneria dell’Informazione, Seconda Università di Napoli, INFM UdR Napoli and CG SUN, via Roma 29, I-81031 Aversa (CE), Italy

  • *Present address: SMC-INFM, Dipartimento di Fisica, Università “La Sapienza,” P.le A. Moro 2, I-00185 Roma, Italy.

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Vol. 67, Iss. 1 — January 2003

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