A liquid water model: Explaining the anomalous density variation of liquid D2O and shifting of density maximum under pressure

Arshad Khan, M. Rezwan Khan, M. Ferdouse Khan, Fahima Khanam

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Abstract

A liquid water model that considers the presence of broken and distorted D-bonds explains the anomalous density variation of liquid D2O under different pressures. An increased amount of angular disorder (ODO, OHO, OOO) in liquid D2O is primarily responsible for the shifting of the temperature of maximum density (TMD) from around 11 to 6°C when the pressure is increased from 1 to 293atm. The same disorder factor also accounts for a decreased TMD from liquid D2O (11°C) to liquid H2O (4°C) under 1atm pressure. These findings support the postulate of Angell, Kanno and Speedy [Science (1976) 193 1121; (1975) 189 880], and the explanation of experimental results by Bellissent-Funel and Bosio [J. Chem. Phys. (1995) 102 3727] on the shifting of the TMD for liquid D2O under pressure.

Original languageEnglish (US)
Pages (from-to)165-170
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume679
Issue number3
DOIs
StatePublished - Jun 30 2004

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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