Molecular dynamics simulation of ice nanocluster in supercooled water

被引：6

作者：

Brodskaya, E. N. ^{[1
]}

机构：

[1] St Petersburg State Univ, Dept Chem, St Petersburg 198504, Russia

来源：

MOLECULAR PHYSICS | 2007年 / 105卷 / 17-18期

关键词：

molecular simulation; nanocluster; ice; water; surface properties;

D O I：

10.1080/00268970701516404

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 [物理化学]; 081704 [应用化学];

摘要：

The properties of the interface between an ice nanocluster and the surrounding water shell were investigated by the molecular simulation method for the SPC/E model in the temperature interval from 200 to 230 K. The melting point of the ice core was determined on the basis of the caloric curve and the behaviour of the diffusion coefficient. The change of the local structure was described by the orientational distribution functions and by the radial profiles of the local density, energy, and normal pressure.

引用

页码：2211 / 2216

页数：6

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