Partial pair correlation functions of low-density supercritical water determined by neutron diffraction with the H/D isotopic substitution method

Toshiya Otomo, Hiroki Iwase, Yasuo Kameda, Nobuyuki Matubayasi, Keiji Itoh, Susumu Ikeda, Masaru Nakahara

Research output: Contribution to journalArticle

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Abstract

Neutron diffraction measurements were carried out on H/ D isotopically substituted water in the low-density supercritical condition (T = 673 K, P = 26.3 MPa, and ρ = 0.0068 molecules-Å-3) in order to obtain direct information on the intermolecular partial structure functions, gHH inter(r), gOHinter(r), and gOOinter(r). In correspondence to the high-density supercritical water previously reported, the intermolecular nearest neighbor peaks in gHHinter(r), gOH inter(r), and gOOinter(r) are diffuse compared with the ambient ones. The nearest neighbor O⋯O distance (3.3 Å) and its coordination number (2.6) were determined from the observed gOO inter(r). These results indicate that the orientational correlation between neighboring water molecules is considerably lost in low-density supercritical water. Small clusters involving a few water molecules are preferentially formed in low-density supercritical water, which is consistent with results obtained by previous IR and NMR studies.

Original languageEnglish
Pages (from-to)4687-4693
Number of pages7
JournalJournal of Physical Chemistry B
Volume112
Issue number15
DOIs
Publication statusPublished - Apr 17 2008
Externally publishedYes

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Neutron diffraction
neutron diffraction
Substitution reactions
substitutes
Hydrogen
Water
water
Molecules
molecules
coordination number
Nuclear magnetic resonance
nuclear magnetic resonance

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Partial pair correlation functions of low-density supercritical water determined by neutron diffraction with the H/D isotopic substitution method. / Otomo, Toshiya; Iwase, Hiroki; Kameda, Yasuo; Matubayasi, Nobuyuki; Itoh, Keiji; Ikeda, Susumu; Nakahara, Masaru.

In: Journal of Physical Chemistry B, Vol. 112, No. 15, 17.04.2008, p. 4687-4693.

Research output: Contribution to journalArticle

Otomo, Toshiya ; Iwase, Hiroki ; Kameda, Yasuo ; Matubayasi, Nobuyuki ; Itoh, Keiji ; Ikeda, Susumu ; Nakahara, Masaru. / Partial pair correlation functions of low-density supercritical water determined by neutron diffraction with the H/D isotopic substitution method. In: Journal of Physical Chemistry B. 2008 ; Vol. 112, No. 15. pp. 4687-4693.
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AU - Otomo, Toshiya

AU - Iwase, Hiroki

AU - Kameda, Yasuo

AU - Matubayasi, Nobuyuki

AU - Itoh, Keiji

AU - Ikeda, Susumu

AU - Nakahara, Masaru

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AB - Neutron diffraction measurements were carried out on H/ D isotopically substituted water in the low-density supercritical condition (T = 673 K, P = 26.3 MPa, and ρ = 0.0068 molecules-Å-3) in order to obtain direct information on the intermolecular partial structure functions, gHH inter(r), gOHinter(r), and gOOinter(r). In correspondence to the high-density supercritical water previously reported, the intermolecular nearest neighbor peaks in gHHinter(r), gOH inter(r), and gOOinter(r) are diffuse compared with the ambient ones. The nearest neighbor O⋯O distance (3.3 Å) and its coordination number (2.6) were determined from the observed gOO inter(r). These results indicate that the orientational correlation between neighboring water molecules is considerably lost in low-density supercritical water. Small clusters involving a few water molecules are preferentially formed in low-density supercritical water, which is consistent with results obtained by previous IR and NMR studies.

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