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Revisiting waterlike network-forming lattice models.

M Pretti1, C Buzano, E De Stefanis

  • 1Center for Statistical Mechanics and Complexity, CNR-INFM Roma 1, Piazzale Aldo Moro 2, I-00185 Roma, Italy. marco.pretti@polito.it

The Journal of Chemical Physics
|December 17, 2009
PubMed
Summary

This study clarifies water anomalies in lattice models. Researchers found that some "waterlike" anomalies are artifacts of homogeneity assumptions, suggesting random lattices for better models.

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Area of Science:

  • Computational physics
  • Statistical mechanics
  • Materials science

Background:

  • Lattice models are used to study water anomalies.
  • Previous studies claimed specific thermodynamic anomalies in these models.

Purpose of the Study:

  • To investigate water anomalies using three-dimensional network-forming lattice models.
  • To clarify the phase diagrams and identify the origin of claimed anomalies.
  • To propose improvements for existing lattice models of water.

Main Methods:

  • Semianalytical calculation using a cluster-variation technique.
  • Comparison of results with independent Monte Carlo simulations.
  • Analysis of phase diagrams and identification of ordered phases.

Main Results:

  • The cluster-variation technique shows good agreement with Monte Carlo results.
  • Phase diagrams exhibit various orientationally ordered phases.
  • Certain "waterlike" anomalies are artifacts of homogeneity assumptions in analytical treatments.

Conclusions:

  • The homogeneity assumption in analytical treatments can lead to artifacts in lattice models of water.
  • This difficulty is common to a class of water lattice models.
  • Equivalent models defined on random lattices may overcome these limitations.