液体界面现象及表面张力的分子动力学模拟

MOLECULAR DYNAMIC SIMULATION FOR INTERFACE PHENOMENA AND SURFACE TENSION OF LIQUID

本文利用分子动力学计算机模拟的方法,研究了氪的固-液、液-气和气-固的界面现象。显示了液体的零级径向分布是有序的,与固体相邻的液体部分有类晶结构,固体表面出现了气体吸附层。表面张力计算结果与实验值很好的吻合,证明Lennead-Jones势对球形原子的相互作用作了很好的描述,在表面张力计算中可以忽略去截断效应。

In this paper, the interface phenomenon including solidliquid, liquid-gas and gas-solid of krypton is studied by means of the molecular dynamic computer simulation method. It is shown that the zero radial distribution of liquid is arranged in order, atoms at the side of the liquid near the interface of solid-liquid have similar-crystal structure, and at the surface of solid there is an absorptive layer with gases. The result of surface tension obtained is in agreement with the experimental data. This fact shows that Lennard-Jones potential may well describe atomic interaction for spherical atoms, and the truncated effect may be ignored in calculating surface tension.