Common features of orientational order at the temperature of maximum density for various water models: Molecular dynamics study

Young In Jhon, Kyoung Tai No, Mu Shik Jhon

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Canonical ensembles for liquid water were obtained from molecular dynamics simulations at various temperatures using the TIP5P, TIP4P-FQ, TTP4P, and SPC/E water models at a fixed density of 1 g/cm3. From these ensembles, it was found that the distributions of the orientational order parameter q of these models showed similar patterns as temperature changed except that the distributions were shifted relative to each other by the difference of their temperature of maximum density (TMD). The four models exhibited similar distributions and average values of orientational order around their respective TMDs, and these common features were investigated in detail especially. The current study suggests that the unique microscopic configuration of water molecules cause TMD phenomenon in any reasonable water model. This finding provides a useful tool in the development of new water potentials by offering guidelines to predict the TMD, avoiding troublesome isothermal-isobaric ensemble simulations.

Original languageEnglish
Pages (from-to)9897-9899
Number of pages3
JournalJournal of Physical Chemistry B
Issue number33
Publication statusPublished - 2007 Aug 23


All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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