Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering
 
research article

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

Sit, P. H. L.
•
Bellin, C.
•
Barbiellini, B.
Show more
2007
Physical Review B

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.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.76.245413
Author(s)
Sit, P. H. L.
Bellin, C.
Barbiellini, B.
Testemale, D.
Hazemann, J. L.
Buslaps, T.
Marzari, N.  
Shukla, A.
Date Issued

2007

Published in
Physical Review B
Volume

76

Issue

24

Article Number

245413

Subjects

density-functional theory

•

parrinello molecular-dynamics

•

1st principles

•

simulations

•

liquid water

•

self-diffusion

•

rearrangements

•

energetics

•

network

•

ice

•

accuracy

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83011
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés