Liquid polymorphism, order-disorder transitions and anomalous behavior: A Monte Carlo study of the Bell-Lavis model for water

J Chem Phys. 2009 Oct 28;131(16):164506. doi: 10.1063/1.3253297.

Abstract

The Bell-Lavis model for liquid water is investigated through numerical simulations. The lattice-gas model on a triangular lattice presents orientational states and is known to present a highly bonded low density phase and a loosely bonded high density phase. We show that the model liquid-liquid transition is continuous, in contradiction with mean-field results on the Husimi cactus and from the cluster variational method. We define an order parameter which allows interpretation of the transition as an order-disorder transition of the bond network. Our results indicate that the order-disorder transition is in the Ising universality class. Previous proposal of an Ehrenfest second order transition is discarded. A detailed investigation of anomalous properties has also been undertaken. The line of density maxima in the HDL phase is stabilized by fluctuations, absent in the mean-field solution.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Models, Chemical*
  • Monte Carlo Method*
  • Phase Transition*
  • Temperature
  • Thermodynamics
  • Water / chemistry*

Substances

  • Water