伦纳德琼斯薄膜材料导热系数的分子动力学研究


Autoria(s): 夏志林; 邵建达; 范正修
Data(s)

2006

Resumo

提出从微观的角度,借助计算机工具,将薄膜破坏发展的细节展现出来的分子动力学研究的思想。使得实验上难以观察的现象变得形象而便于理解。应用分子动力学理论,使用伦纳德琼斯势函数,采用预校正积分法和虚拟外力约束标定方法,模拟薄膜体系的传热系数受体系的密度、温度的影响,同时结合体系粒子的径向分布函数和长程分布函数分析了相应的系统结构特性。另外,采用不同的模拟尺寸获得了低维材料所特有的“高温尺寸效应”。结果显示,导热系数随密度的增加变大,随温度的上升而变大。这些数据现有测量手段是难以得到的,这类模拟可以为研究提供一些

Method of molecular dynamics has been proposed which exhibits the development of films damage from micro angle in virtue of computer in detail. It can make the development of damage more visualized which cannot be observed in experiment. With Lennard-Jones potential function, pre-correct integrates method and dummy-force-restrict-demarcate method are used. The effect of the density and temperature of the films on the thermal conductivity is simulated. With the radial distribution function and long distance distribution function, the structure characteristics of system have been analyzed. Besides, the high-temperature-size-effect has been studied by using different simulating sizes. The results show that the thermal conductivity increases when density or temperature increases which cannot be obtained from experimental methods. This kind of simulation can provide some useful data for research.

Identificador

http://ir.siom.ac.cn/handle/181231/4322

http://www.irgrid.ac.cn/handle/1471x/12738

Idioma(s)

中文

Fonte

夏志林;邵建达;范正修.伦纳德琼斯薄膜材料导热系数的分子动力学研究,中国激光,2006,33(s1):320-323

Palavras-Chave #光学薄膜
Tipo

期刊论文