High-temperature water under pressure

Ikeda, Takashi; Katayama, Yoshinori; Saito, Hiroyuki; Aoki, Katsutoshi

The effects of temperature and pressure upon structural, dynamical, and electronic properties of liquid H $_{2}$ O were systematically investigated via first principles molecular dynamics and X-ray diffraction in the chosen isochore (1.00-1.61 g/cm $^{3}$ ) and isotherm (300-900 K) conditions. Our study suggests that the crossover occurs between H-bonded and simple-liquid-like liquids by raising temperature in molecular liquid phase.

Language	:	English
Journal	:	Journal of Chemical Physics
Volume	:	132
Number	:	12
Pages	:	p.121102_1 - 121102_4
Publication Year/Month	:	2010/03
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Paper URL	:	https://doi.org/10.1063/1.3374812
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Keywords	:	no keyword
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Press Release	:	Success in gaining a new insight into high-temperature water under pressure; Toward full understanding of water 水の新たな姿を明らかに; 水の不思議な性質の解明にまた一歩前進
Article of JAEA R&D Review	:	Success in Gaining a New Insight into High-Temperature Water under Pressure; Toward Full Understanding of Water[/]
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InCites™	:	Percentile:69.92 Category:Chemistry, Physical
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Registration No. : AA20090976
JAEA Abstracts No. : 38000857
Paper Submission No. : 7493

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