The partial pair correlation functions of dense supercritical water

T. Tassaing; M.-C. Bellissent-Funel; B. Guillot; Y. Guissani

doi:10.1209/epl/i1998-00240-x

All issues

Volume 42 / No 3 (May I 1998)

Europhys. Lett., 42 3 (1998) 265-270

Abstract

Issue		Europhys. Lett. Volume 42, Number 3, May I 1998


Page(s)		265 - 270
Section		Condensed matter: structure, thermal and mechanical properties
DOI		https://doi.org/10.1209/epl/i1998-00240-x
Published online		01 September 2002

Europhys. Lett., 42 (3), pp. 265-270 (1998)

The partial pair correlation functions of dense supercritical water

T. Tassaing¹, M.-C. Bellissent-Funel¹, B. Guillot² and Y. Guissani²

¹ Laboratoire Léon Brillouin (CEA-CNRS), CEA Saclay, 91191 Gif-sur-Yvette Cedex, France
² Laboratoire de Physique Théorique des Liquides (UMR-CNRS 7600) Université Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris Cedex 05, France

Received: 27 October 1997
Accepted: 13 March 1998

Abstract

Neutron diffraction measurements of heavy water and of two isotopic ${\rm H_2 O/D_2 O}$ mixtures at supercritical state ( $T=380\ {}^\circ{\rm C}$ and $\rho_{\rm D_2O}=0.73\,{\rm g/cm}^3$ ) are presented. In combining the set of neutron diffraction data with previous X-rays measurements of Yamanaka et al. (J. Chem. Phys., 101 (1994) 9830), it has been possible by using a Monte Carlo method to reach the partial pair correlation functions $g_{\rm OH}(r)$ , $g_{\rm HH}(r)$ and $g_{\rm OO}(r)$ . The results are compared with molecular-dynamics simulations using the SPCE pair potential for water. These new results confirm that hydrogen bonding is still present in dense supercritical water.

PACS: 61.12.Ex – Neutron scattering techniques (including small-angle scattering) / 61.25.Em – Molecular liquids

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