HYDROGEN-BONDING IN SUPERCRITICAL WATER

We study the hydrogen bonding structure of water models at supercritic al conditions by molecular dynamics to directly compare with recent mi crostructural data obtained by neutron diffraction with isotopic subst itution (NDIS) experiments. We also study the angular dependence of th e hydrogen-oxygen pair distribution function to gain insight into the hydrogen bonding mechanism in the molecular models for water. The simu lation results suggest that the angle-averaged radial distribution fun ction g(OH)(r) measured by NDIS experiments may not provide a complete picture of the degree of hydrogen bonding.