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

J. Chem. Phys. 131, 164506 (2009); doi:10.1063/1.3253297

Published 27 October 2009

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Carlos E. Fiore,1 Marcia M. Szortyka,2 Marcia C. Barbosa,2 and Vera B. Henriques3
1Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, Curitiba 81531, PR, Brazil
2Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, Porto Alegre 91501-970, RS, Brazil
3Instituto de Física, Universidade de São Paulo, Caixa Postal 66318, São Paulo 05315970, SP, Brazil
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. ©2009 American Institute of Physics
History: Received 10 July 2009; accepted 1 October 2009; published 27 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164506/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 61.25.-f
    Studies of specific liquid structures
  • 64.70.Ja
    Liquid-liquid transitions
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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