X-ray diffraction studies on the structure of water at high temperatures and pressures

T. Radnái, Hitoshi Ohtaki

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

X-Ray diffraction measurements of liquid water at high temperatures and pressures (up to 200 °C and 200 MPa) are reported. A diffractometer with a transmission geometry and a cylindrical sample holder made of beryllium were used, with a specially designed high pressure unit. The data reduction procedures are described in detail. The analysis of the structure functions and radial distribution functions show that the O-O distances shorten due to pressure but they are elongated with increasing temperature. The average contraction rate is 0.02 pm MPa-1. The average coordination number of the first neighbour molecules does not change significantly with increasing temperature but slightly increases with increasing pressure. The density dependence of the distances and coordination are discussed. The expansion of water is proportional to the expansion of first neighbour distances in the medium density region only (0.95-1.01 g cm-3), while the coordination number produces a minimum in the medium density region. This is an indication of coexistence of unchanged H bonds with deformed or disrupted H bonds in the pressure and temperature region studied.

Original languageEnglish
Pages (from-to)103-121
Number of pages19
JournalMolecular Physics
Volume87
Issue number1
Publication statusPublished - Jan 1996

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X-Ray Diffraction
coordination number
Pressure
X ray diffraction
Temperature
Water
distribution functions
diffraction
water
x rays
expansion
data reduction
holders
beryllium
diffractometers
radial distribution
contraction
temperature
indication
Beryllium

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

X-ray diffraction studies on the structure of water at high temperatures and pressures. / Radnái, T.; Ohtaki, Hitoshi.

In: Molecular Physics, Vol. 87, No. 1, 01.1996, p. 103-121.

Research output: Contribution to journalArticle

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