Model for the rotational contribution to quasielastic neutron scattering spectra from supercooled water

被引：47

作者：

Liu, L

Faraone, A

Chen, SH

机构：

[1] MIT, Dept Nucl Engn, Cambridge, MA 02139 USA

[2] Univ Messina, Dept Phys, I-98166 Messina, Italy

[3] Univ Messina, INFM, I-98166 Messina, Italy

来源：

PHYSICAL REVIEW E | 2002年 / 65卷 / 04期

关键词：

D O I：

10.1103/PhysRevE.65.041506

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

A model is proposed for the first-, second-, and third-order rotational correlation functions that are required for the computation of the rotational intermediate scattering function for the calculation of incoherent quasielastic neutron scattering (QENS) spectra from supercooled water. The model is tested against molecular-dynamics data generated from an extended-simple-point-charge model of water and is found to be satisfactory. The model can be used as a practical method for extracting rotational relaxation parameters from QENS spectra measured at large Q from supercooled bulk water or interfacial water in porous materials.

引用

页数：8

共 17 条

[1] SINGLE-PARTICLE DYNAMICS OF WATER-MOLECULES IN CONFINED SPACE [J].

BELLISSENTFUNEL, MC ;

CHEN, SH ;

ZANOTTI, JM .

PHYSICAL REVIEW E, 1995, 51 (05) :4558-4569

[2] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690

[3] MOLECULAR REORIENTATION IN LIQUIDS AND GASES [J].

BERNE, BJ ;

PECHUKAS, P ;

HARP, GD .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (07) :3125-+

[4]

CHEN SH, 1991, NATO ADV SCI I C-MAT, V329, P289

[5] Molecular-dynamics study of incoherent quasielastic neutron-scattering spectra of supercooled water [J].

Chen, SH ;

Gallo, P ;

Sciortino, F ;

Tartaglia, P .

PHYSICAL REVIEW E, 1997, 56 (04) :4231-4243

[6] Model for single-particle dynamics in supercooled water [J].

Chen, SH ;

Liao, C ;

Sciortino, F ;

Gallo, P ;

Tartaglia, P .

PHYSICAL REVIEW E, 1999, 59 (06) :6708-6714

[7] Slow dynamics of interfacial water [J].

Chen, SH ;

Gallo, P ;

BellissentFunel, MC .

CANADIAN JOURNAL OF PHYSICS, 1995, 73 (11-12) :703-709

[8]

EGELSTAFF PA, 1971, THERMAL NEUTRON SCAT

[9] Slow dynamics of water molecules in supercooled states [J].

Gallo, P ;

Sciortino, F ;

Tartaglia, P ;

Chen, SH .

PHYSICAL REVIEW LETTERS, 1996, 76 (15) :2730-2733

[10] Supercooled water and the kinetic glass transition [J].

Sciortino, F ;

Gallo, P ;

Tartaglia, P ;

Chen, SH .

PHYSICAL REVIEW E, 1996, 54 (06) :6331-6343

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