Molecular dynamics investigation of expanded water at elevated temperatures
- 1 February 1989
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 90 (3) , 1866-1870
- https://doi.org/10.1063/1.456028
Abstract
The structure of expanded states of TIP4P water has been examined over a range of densities running from 1000 to 100 kg/m3 and for a range of temperatures running from the coexistence temperature up to supercritical temperatures. The main result is that hydrogen bonding, as evidenced by the maximum in gOH (R) at 0.18 nm, persists to supercritical temperatures over the entire density range examined. For most liquid densities, the number of hydrogen bonds per molecule scales as a single function of the temperature but does not scale for dense vapor densities.Keywords
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