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

doi:10.1016/j.theochem.2004.04.017

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

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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 language	English (US)
Pages (from-to)	165-170
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	679
Issue number	3
DOIs	https://doi.org/10.1016/j.theochem.2004.04.017
State	Published - Jun 30 2004

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.theochem.2004.04.017

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

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.",

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AU - Khan, Arshad

AU - Khan, M. Rezwan

AU - Khan, M. Ferdouse

AU - Khanam, Fahima

PY - 2004/6/30

Y1 - 2004/6/30

N2 - 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.

AB - 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.

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

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