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.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry