TY - JOUR
T1 - A liquid water model
T2 - Explaining the anomalous density variation of liquid D2O and shifting of density maximum under pressure
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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U2 - 10.1016/j.theochem.2004.04.017
DO - 10.1016/j.theochem.2004.04.017
M3 - Article
AN - SCOPUS:3042638289
SN - 0166-1280
VL - 679
SP - 165
EP - 170
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 3
ER -