1998 Fiscal Year Final Research Report Summary
Molecular Dynamic Simulation of Surface Structure in Multi-component Liquids
| Project/Area Number |
09650810
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Metal making engineering
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| Research Institution | OSAKA UNIVERSITY |
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Principal Investigator |
TANAKA Toshihiro Materials Science & Processing, OSAKA UNIVERSITY Associate Professor, 大学院・工学研究科, 助教授 (10179773)
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| Co-Investigator(Kenkyū-buntansha) |
HARA Shigeta Materials Science & Processing, Professor, 大学院・工学研究科, 教授 (90029116)
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| Project Period (FY) |
1997 – 1998
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| Keywords | Molecular Dynamics / Lennard-Jones Potential / Liquid Surface / Surface Segregation |
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| Research Abstract |
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.
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