Direct estimation of the chemical potential of molten NaCl by molecular dynamics simulation

被引：1

作者：

Takagi, R ^{[1
]}

Sakurai, M ^{[1
]}

机构：

[1] Tokyo Inst Technol, Nucl Reactors Res Lab, Meguro Ku, Tokyo 152, Japan

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 1998年 / 53卷 / 1-2期

关键词：

D O I：

10.1515/zna-1998-1-204

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：

Molecular dynamics simulation of molten NaCl was carried out at 1200 K with well defined potential parameters. The chemical potential of the melt was satisfactorily estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperature in question, when the number of ions in the basic cell is large enough.

引用

页码：13 / 16

页数：4

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