Three-dimensional density profiles of water in contact with a solute of arbitrary shape: A RISM approach

被引：405

作者：

Kovalenko, A

Hirata, F ^{[1
]}

机构：

[1] Inst Mol Sci, Aichi 4448585, Japan

[2] Inst Condensed Matter Phys, UA-290011 Lvov, Ukraine

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 290卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(98)00471-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We obtain three-dimensional density profiles of interaction sites of a molecular liquid in an external field by generalizing the solute-solvent equation of the reference interaction site model (RISM) at infinite dilution. The equation complemented with the analogue of the hypernetted chain (HNC) closure is solved on a three-dimensional grid by employing the dynamic relaxation technique. The distribution of water, represented by the simple point charge (SPC) model, around the central water molecule is obtained and discussed. The water density profiles near a (111) FCC crystalline surface are studied. The preferential location and orientation of adsorbed water molecules are discussed. (C) 1998. Published by Elsevier Science B.V. All rights reserved.

引用

页码：237 / 244

页数：8

共 22 条

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[2]

Allen M. P., 1987, Computer Simulation of Liquids

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