Computer simulation of the 13 crystalline phases of ice

A. Baranyai, Albert Bartók, Ariel A. Chialvo

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

As a reference for follow-up studies toward more accurate model parametrizations, we performed molecular-dynamics and Monte Carlo simulations for all known crystalline phases of ice, as described by the simple point-charge/extended and TIP4P water models. We started from the measured structures, densities, and temperatures, and carried out classical canonical simulations for all these arrangements. All simulated samples were cooled down close to 0 K to facilitate the comparison with theoretical estimates. We determined configurational internal energies as well as pressures, and monitored how accurately the measured configurations were preserved during the simulations. While these two models predicted very similar thermophysical and structural properties for water at ambient conditions, the predicted features for the corresponding ice polymorphs may differ significantly.

Original languageEnglish
Article number054502
JournalThe Journal of Chemical Physics
Volume123
Issue number5
DOIs
Publication statusPublished - 2005

Fingerprint

Ice
ice
computerized simulation
Crystalline materials
Computer simulation
internal pressure
Water
simulation
thermophysical properties
Polymorphism
internal energy
water
Molecular dynamics
Structural properties
Thermodynamic properties
molecular dynamics
estimates
configurations
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computer simulation of the 13 crystalline phases of ice. / Baranyai, A.; Bartók, Albert; Chialvo, Ariel A.

In: The Journal of Chemical Physics, Vol. 123, No. 5, 054502, 2005.

Research output: Contribution to journalArticle

Baranyai, A. ; Bartók, Albert ; Chialvo, Ariel A. / Computer simulation of the 13 crystalline phases of ice. In: The Journal of Chemical Physics. 2005 ; Vol. 123, No. 5.
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