Molecular Dynamic Simulation of Surface Structure in Multi-component Liquids

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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.