Molecular Dynamic Simulation of Surface Structure in Multi-component Liquids

本文的目的是利用分子动力学模拟方法来研究多组分液体的表面结构和组分的表面分凝，这一方法主要应用于大体积液体的原子结构，本文的第一步工作是编制用于液体表面模拟的分子动力学计算程序，该程序应用于纯液体Ar和Kr，研究了自由液面、固体壁间液体结构和液滴在固体基底上的润湿性，将上述模型推广到二元液体中，研究了两种不同组分间的相互作用势与表面偏析之间的关系，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。

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.