DOI

A comprehensive review of solid-liquid phase transition studies based on molecular computer simulations is given. Topics such as reliable characterization of phase transition temperature, heating and freezing rates used in simulations, the significance of the initial configurations in solid water clusters, polymorphic solid-solid transitions masking the melting point and the question of reliability of current water interaction potentials, originally developed to study liquid bulk water are discussed. Results from melting and freezing studies are discussed, including with the presence of applied electric field. Several simple physical models relating the melting temperature to cluster size and thereby to the number of molecules in the clusters are compared to simulation results. The large bulk of simulations carried out using SPC/E and TIP4P water models allow a systematic comparison.

Original languageEnglish
Pages (from-to)1914-1922
Number of pages9
JournalJournal of Computational and Theoretical Nanoscience
Volume5
Issue number9
DOIs
StatePublished - Sep 2008

    Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

    Research areas

  • Computer simulations, Melting, Solid-liquid phase transitions, Water nano clusters

ID: 75469388