Molecular dynamics simulation of NaCl at the air/water interface with shell model

被引：6
|
作者：
Wang, Xiaowei [1 ]
Watanabe, Hideo [1 ]
Fuji, Masayoshi [1 ]
Takahashi, Minoru [1 ]
机构：
[1] Nagoya Inst Technol, Ceram Res Lab, Tajimi 5070071, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 458卷 / 1-3期
基金：
日本科学技术振兴机构;
关键词：
D O I：
10.1016/j.cplett.2008.04.092
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 simulations of two concentrations of aqueous sodium chloride in extended slab with air/water interface were carried out using polarizable shell model. The simulation results present a propensity of chloride ions for the air/water interface, which is in good agreement with previous simulations employing more sophisticated polarizable potentials. This study manifests that the simple shell model is available to investigate the ions' behaviors at air/water interface and has potential applications due to its cheap computation. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：235 / 238
页数：4
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