Abstract
The structuredness of water is described quantitatively by several parameters over its existence as a liquid, along the saturation line, 0 to 374 °C. One is the number of intact hydrogen bonds, obtained from the ratio of the differences of the condensation Gibbs free energies of H2O and D2O, ΔDHΔGw*) and their hydrogen bond energies, estimated from spectroscopic data, ΔεDH. Other measures are the Kirkwood dipole orientation correlation parameter, g, the heat capacity density, corrected for that of the vapor, [Cp(1) - Cp(ig)]/V, the entropy deficit, ΔΔvapS°/R, relative to the vapor and an unstructured liquid, and the excess of the cohesive energy density over the internal pressure, [ΔvapH° - R TJ/V - Pi All these measures point to a gradual decrease of the structuredness of liquid water as the temperature increases, but to an appreciable amount of structure remaining up to the critical point.
| Original language | English |
|---|---|
| Pages (from-to) | 151-165 |
| Number of pages | 15 |
| Journal | Journal of Molecular Liquids |
| Volume | 79 |
| Issue number | 2 |
| DOIs | |
| State | Published - 1999 |
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