The partial pair correlation functions of dense supercritical water
Laboratoire Léon Brillouin (CEA-CNRS), CEA Saclay, 91191
Gif-sur-Yvette Cedex, France
2 Laboratoire de Physique Théorique des Liquides (UMR-CNRS 7600) Université Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris Cedex 05, France
Accepted: 13 March 1998
Neutron diffraction measurements of heavy water and of two isotopic mixtures at supercritical state ( and ) are presented. In combining the set of neutron diffraction data with previous X-rays measurements of Yamanaka et al. (J. Chem. Phys., 101 (1994) 9830), it has been possible by using a Monte Carlo method to reach the partial pair correlation functions , and . The results are compared with molecular-dynamics simulations using the SPCE pair potential for water. These new results confirm that hydrogen bonding is still present in dense supercritical water.
PACS: 61.12.Ex – Neutron scattering techniques (including small-angle scattering) / 61.25.Em – Molecular liquids
© EDP Sciences, 1998