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Journal of Chemical Physics / Volume 132 / Issue 12 / COMMUNICATIONS
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J. Chem. Phys. 132, 121102 (2010); doi:10.1063/1.3374812 (4 pages)

Communications: High-temperature water under pressure

Takashi Ikeda, Yoshinori Katayama, Hiroyuki Saitoh, and Katsutoshi Aoki

Synchrotron Radiation Research Unit, Quantum Beam Science Directorate, Japan Atomic Energy Agency (JAEA), 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan

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(Received 26 January 2010; accepted 10 March 2010; published online 26 March 2010)

The effects of temperature and pressure upon structural, dynamical, and electronic properties of liquid H2O were systematically investigated via first principles molecular dynamics and in situ x-ray diffraction in the chosen isochore (1.00–1.61 g/cm3) and isotherm (300–900 K) conditions. Our study suggests that the crossover occurs between H-bonded and simple-liquidlike liquids by raising temperature in molecular liquid phase.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, high-pressure effects, high-temperature effects, hydrogen bonds, liquid structure, liquid theory, molecular dynamics method, water, X-ray diffraction

PACS

  • 61.20.Ne

    Structure of simple liquids

  • 61.20.Ja

    Computer simulation of liquid structure

  • 62.50.-p

    High-pressure effects in solids and liquids

  • 61.25.Em

    Molecular liquids

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.3374812

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

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Figures (click on thumbnails to view enlargements)

FIG.1
Radial distribution functions for (a) 1.00 g/cm3 and (b) 700 K computed from our FPMD simulations. The experimental data found in literature (Ref. 4) and obtained at similar conditions from our in situ XRD are shown as brown and black dashed lines, respectively.

FIG.1 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.2
Distribution of the orientational order parameter q representing the tetrahedrality of the coordination shell. The corresponding distribution for liquid Ar (T = 150 K, P ∼ 140 bar) is shown as dashed lines in most upper-right panel.

FIG.2 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.3
Temperature dependence of (a) diffusion coefficient D and (b) rotational correlation time τ2R for water.

FIG.3 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.4
The effects of temperature and density on molecular dipole moment μ of H2O molecules.

FIG.4 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.5
Schematic P-T phase diagram of water representing the crossover between H-bonded and simple-liquidlike liquids in molecular liquid phase.

FIG.5 Download High Resolution Image (.zip file) | Export Figure to PowerPoint



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