Structure of water under high pressure and temperature

Katayama, Yoshinori; Hattori, Takanori   ; Saito, Hiroyuki; Aoki, Katsutoshi; Fukui, Hiroshi*; Funakoshi, Kenichi*

The unique properties of liquid water are related hydrogen bonded network structure. Simulation studies predicted drastic changes such as weakening of hydrogen-bonded network structure and molecular dissociation in a pressure range from a few GPa to a few tens GPa. We have measured in-situ X-ray diffraction of liquid water just above the melting temperature at pressures up to 17 GPa using a cubic-type multi-anvil press on BL14B1 beamline and a Kawai-type double-stage press on BL04B1 beamline at SPring-8 synchrotron radiation facility. Below 5 GPa, the coordination number of water molecules rapidly increased to about 9 while inter-molecular distance stayed almost constant. In other words, the local structure changed to a simple structure with increasing pressure. Above this pressure, the volume reduction was attributed to a decreased of inter-molecular distance.