Molecular Dynamic Simulation of Surface Structure in Multi-component Liquids

多组分液体表面结构的分子动力学模拟

• 批准号: 09650810
• 负责人: TANAKA Toshihiro
• 金额: $ 2.11万
• 依托单位: OSAKA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1997
• 资助国家: 日本
• 起止时间: 1997 至 1998
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-09650810/
• 关键词: Molecular Dynamics; Lennard-Jones Potential; Liquid Surface; Surface Segregation; レナード・ジョーンズポテンシャル; 界面現象

The aim of the present work was to make clear the surface structure and the surface segregation of components in multi-components liquids by using the molecular dynamic simulations, which have been applied mainly to the atomic structure of bulk liquids.The first step of this work was to make a calculation program code of the molecular dynamics for the simulation of liquid surface, of which potential can be applied by Lennard-Jones potential.This program was applied to pure liquid Ar and Kr to investigate 1) free liquid surface, 2) liquid structure existing between two solid wall, and 3) wettability of liquid drop on solid substrate.Then, the above model was extended to binary liquid to study the correlation between the interaction potential of two different components and the surface segregation.It was found that the above microscopic phenomena correspond to the macroscopic phenomena which can be described by chemical thermodynamics.

本工作的目的是通过分子动力学模拟来明确多组分液体中组分的表面结构和表面偏析，分子动力学模拟主要应用于本体液体的原子结构。这项工作的第一步目的是制作一个用于模拟液体表面的分子动力学计算程序代码，其势可以通过Lennard-Jones势来应用。该程序应用于纯液体Ar和Kr来研究1）自由液体表面，2）存在于两个固体之间的液体结构壁，3）液滴在固体基质上的润湿性。然后，将上述模型推广到二元液体，研究两种不同组分的相互作用势与表面偏析之间的相关性。发现上述微观现象对应于可以用化学热力学描述的宏观现象。

项目成果

T.Tanaka & S.Hara: "Molecular Dynamic Simulation of Liquid Surface" Z.Metallkunde. (発表予定).

T.Tanaka 和 S.Hara：“液体表面的分子动力学模拟”Z.Metallkunde（待提交）。

田中敏宏: "炭素飽和Fe-Cu,Fe-SnならびにFe-S液体合金による黒鉛の濡れ性" 鉄と鋼. 84. 25-30 (1998)

Toshihiro Tanaka：“碳饱和 Fe-Cu、Fe-Sn 和 Fe-S 液态合金对石墨的润湿性”Tetsu to Hagane。 84. 25-30 (1998)

T.Tanaka & S.Hara: "Molecular Dynamic Simulation of liquid Surface" Z.Matallkunde. (発表予定).

T.Tanaka 和 S.Hara：“液体表面的分子动力学模拟”Z.Matallkunde（待提交）。