A liquid water model: Density variation from supercooled to superheated states, prediction of H-bonds, and temperature limits

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Abstract

The expressions for density and fraction of H-bonding H atoms are derived and applied from supercooled to superheated states of liquid water (H2O). The anomalous density variation (around 4 C) with temperature is explained solely on the basis of H-bonding and non-H-bonding (NHB) H atoms in the liquid. Interesting structural changes are postulated as the temperature of liquid water increases from a very low to a very high value. The limits of supercooling and superheating temperatures are calculated to be around 180 and 980 K, respectively, at 1 atm pressure.

Original languageEnglish (US)
Pages (from-to)11268-11274
Number of pages7
JournalJournal of Physical Chemistry B
Volume104
Issue number47
StatePublished - Nov 30 2000

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All Science Journal Classification (ASJC) codes

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

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