流体机械2016，Vol.44Issue(9)：16-19,52,5.DOI:10.3969/j.issn.1005-0329.2016.09.004
几种典型物质在密封材料中扩散的分子动力学模拟
Several Typical Material Diffusion of Molecular Dynamics Simulation in the Sealing Material
李坤 1李雪斌 1尹存涛2
作者信息
- 1. 安徽理工大学，安徽淮南 232001
- 2. 四川信息职业技术学院，四川广元 628017
- 折叠
摘要
Abstract
Applying molecular dynamics(MD)simulation,COMPASS force fields were used to evaluate the interaction between the sealing material and medium which is water(H2 O),methane(CH4 ),ethanol(C2 H5 OH),and propane(C3 H8 )respectively. The Mean Square Displacement(MSD)and the diffusion coefficient of four typical material in sealing rubber was calculated through MD simulation.It is concluded that the relationship of the diffusion coefficient is very complicated because of the material structure itself,as well as the acrylonitrile butadiene rubber(NBR)exists polarity.The results show that the NBR has a good bar-rier aiming at those large molecular weight and non-polarity and inorganic molecules.关键词
分子动力学/密封橡胶/扩散系数/均方位移Key words
molecular dynamics(MD)/sealing rubber/diffusion coefficient/mean square displacement(MSD)分类
机械制造引用本文复制引用
李坤,李雪斌,尹存涛..几种典型物质在密封材料中扩散的分子动力学模拟[J].流体机械,2016,44(9):16-19,52,5.
