Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water

被引：185

作者：

de Leeuw, NH ^{[1
]}

Parker, SC ^{[1
]}

机构：

[1] Univ Bath, Sch Chem, Bath BA2 7AY, Avon, England

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.58.13901

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A shell-model water potential, derived to be compatible with existing potential models for inorganic solids, is introduced. It reproduces experimental data of the water monomer and dimer such as structure, dipole moment, and binding energy. Properties of liquid water, especially ordering and energetics, are in adequate agreement with experiment. The polarizable water potential model is used to model the interaction of liquid water with MgO surfaces. Adsorption of the first monolayer to the surfaces is shown to disrupt ordering in the next layers, leading to decreased water density near the solid surface. [S0163-1829(98)07440-2].

引用

页码：13901 / 13908

页数：8

共 81 条

[1]

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[2]

[Anonymous], DL POLY USER MANUAL

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