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

Autor(es)

Fiore, Carlos E. ^[1] ; Szortyka, Marcia M. ^[2] ; Barbosa, Marcia C. ^[2] ; Henriques, Vera B. ^[3]

Afiliação do(s) autor(es)

^[1] Univ Fed Parana, Dept Fis, BR-81531 Curitiba, Parana - Brazil

^[2] Univ Fed Rio Grande do Sul, Inst Fis, BR-91501970 Porto Alegre, RS - Brazil

^[3] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 131, n. 16 OCT 28 2009.
• Citações Web of Science: 19

Resumo

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. (C) 2009 American Institute of Physics. {[}doi:10.1063/1.3253297] (AU)

• Processo FAPESP: 06/51286-8 - Sistemas irreversiveis com estados absorventes: um estudo em diferentes abordagens.
• Beneficiário: Carlos Eduardo Fiore dos Santos
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado