Vapor-liquid Interface of Argon by Using a Test-area Simulation Method

Bulletin of the Korean chemical society

Song Hi Lee¹ 

关键词: Vapor-liquid interface;    Test-area method;    Surface tension;    Molecular dynamics simulation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

A test-area molecular dynamics simulation method for the vapor-liquid interface of argon through a Lennard- Jones intermolecular potential is presented in this paper as a primary study of interfacial systems. We found that the calculated density profile along the z-direction normal to the interface is not changed with time after equilibration and that the values of surface tension computed from this test-area method are fully consistent with the experimental data. We compared the thermodynamic properties of vapor argon, liquid argon, and argon in the vapor-liquid interface. Comparisons are made with kinetic and potential energies, diffusion coefficient, and viscosity.

【 授权许可】

Unknown