Hydrogen bonding in supercritical water

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Abstract
We study the hydrogen bonding structure of water models at supercritical conditions by molecular dynamics to directly compare with recent microstructural data obtained by neutron diffraction with isotopic substitution (NDIS) experiments. We also study the angular dependence of the hydrogen–oxygen pair distribution function to gain insight into the hydrogen bonding mechanism in the molecular models for water. The simulation results suggest that the angle-averaged radial distribution function gOH(r) measured by NDIS experiments may not provide a complete picture of the degree of hydrogen bonding.