The partial pair correlation functions of dense supercritical water

被引：64

作者：

Tassaing, T ^{[1
]}

Bellissent-Funel, MC

Guillot, B

Guissani, Y

机构：

[1] CEA Saclay, Leon Brillouin Lab, CNRS, F-91191 Gif Sur Yvette, France

[2] Univ Paris 06, Phys Theor Liquides Lab, UMR CNRS 7600, F-75252 Paris 05, France

来源：

EUROPHYSICS LETTERS | 1998年 / 42卷 / 03期

关键词：

D O I：

10.1209/epl/i1998-00240-x

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Neutron diffraction measurements of heavy water and of two isotopic H2O/D2O mixtures at supercritical state (T = 380 degrees C and rho(D2O) = 0.73 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(OH)(r), g(HH)(T) and g(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.

引用

页码：265 / 270

页数：6

共 29 条

[1] MOLECULAR-DYNAMICS SIMULATION OF THE ORTHOBARIC DENSITIES AND SURFACE-TENSION OF WATER [J].

ALEJANDRE, J ;

TILDESLEY, DJ ;

CHAPELA, GA .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (11) :4574-4583

[2] NEUTRON-SCATTERING DETERMINATION OF LOCAL ORDER IN AMORPHOUS AND LIQUID-SYSTEMS USING A POSITION-SENSITIVE DETECTOR [J].

AMBROISE, JP ;

BELLISSENTFUNEL, MC ;

BELLISSENT, R .

REVUE DE PHYSIQUE APPLIQUEE, 1984, 19 (09) :731-734

[3]

BELLISSENTFUNEL MC, 1991, NATO ADV SCI I C-MAT, V329, P117

[4] The structure of supercritical heavy water as studied by neutron diffraction [J].

BellissentFunel, MC ;

Tassaing, T ;

Zhao, H ;

Beysens, D ;

Guillot, B ;

Guissani, Y .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (08) :2942-2949

[5]

BELLISSENTFUNEL MC, 1996, J CHEM PHYS, V104, P1

[6]

BELLISSENTFUNEL MC, 1996, NATO ASI SER C, V104

[7] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[8] Microstructure of ambient and supercritical water. Direct comparison between simulation and neutron scattering experiments [J].

Chialvo, AA ;

Cummings, PT .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (04) :1309-1316

[9] HYDROGEN-BONDING IN SUPERCRITICAL WATER [J].

CHIALVO, AA ;

CUMMINGS, PT .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (05) :4466-4469

[10] Importance of polarization effects in modeling the hydrogen bond in water using classical molecular dynamics techniques [J].

Dang, LX .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (03) :620-624

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