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Report No.
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Structure of liquid water under high pressure and high temperature

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

Liquid water shows unique properties and they are related to a network structure formed by hydrogen bonds. The coordination number of water molecules is close to 4 at ambient condition. We have measured X-ray diffraction of liquid water under high-pressure and high-temperature conditions just above the melting line up to 9 GPa using a cubic-type multi-anvil press on BL14B1 and up to 17 GPa using a Kawai-type press at BL04B1 at SPring-8. The coordination number of water molecules increased rapidly to about 10 around 5 GPa while the intermolecular distance was almost constant. On further compression, the volume was reduced through the decrease of the intermolecular distance. Classical molecular dynamics simulations were also performed for comparison. They well reproduced the experimental results although the degree of agreement depended on pressure. These results are compared with results of previous neutron scattering, X-ray diffraction and first-principles molecular dynamics studies.

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