Molecular dynamics simulations of oxide surfaces in water

被引：3
|
作者：
Hendy, SC
机构：
[1] Ind Res Ltd, IRL Appl Math, Lower Hutt 6315, New Zealand
[2] Victoria Univ Wellington, Sch Chem & Phys Sci, MacDiarmid Inst Adv Mat & Nanotechnol, Wellington 6005, New Zealand
来源：
CURRENT APPLIED PHYSICS | 2004年 / 4卷 / 2-4期
关键词：
molecular dynamics; simulation; water; oxide; interface;
D O I：
10.1016/j.cap.2003.10.017
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We conducted constant volume molecular dynamics simulations of water confined by stainless steel slabs. We used polarizable shell model for both the oxide slabs and the water molecules, with non-Coulombic intermolecular forces modelled by Buckingham potentials. Time-averaged trajectories clearly showed the presence of layering in the density of the water molecules perpendicular to the slabs. There was also a corresponding ordering in orientation of the water molecules perpendicular to the slabs. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：144 / 147
页数：4
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