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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2007

Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering

Résumé

A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from first-principles calculations for 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 measure of bonding and coordination in water by coupling simulations with experiments. 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.

Dates et versions

hal-00371722 , version 1 (30-03-2009)

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Patrick H. L. Sit, Christophe Bellin, Bernardo Barbiellini, Denis Testemale, Jean-Louis Hazemann, et al.. Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2007, 76, pp.245413. ⟨10.1103/PhysRevB.76.245413⟩. ⟨hal-00371722⟩
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