Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2007-02-26
Physics
Condensed Matter
Soft Condensed Matter
14 pages, 5 figures, 1 table
Scientific paper
10.1103/PhysRevB.76.245413
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number of electrons $n_e$ involved in hydrogen bonding at varying thermodynamic conditions can be directly obtained from Compton profile differences. Then, we use first-principles simulations to provide a connection between $n_e$ and the number of hydrogen bonds $n_{HB}$. Our study shows that over the broad range studied the relationship between $n_e$ and $n_{HB}$ is linear, allowing for a direct experimental measure of bonding and coordination in water. In particular, the transition to supercritical state is characterized by a sharp increase in the number of water monomers, but also displays a significant number of residual dimers and trimers.
Barbiellini Bernardo
Bellin Christophe
Buslaps Thomas
Hazemann Jean-Louis
Marzari Nicola
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