化工学报2012，Vol.63Issue(1)：109-113,5.DOI:10.3969/j.issn.0438-1157.2012.01.015
有机分子在聚乙烯膜中扩散过程的分子动力学模拟
Molecular dynamics simulation for diffusion of organic molecules in polyethylene membranes
摘要
Abstract
The diffusion of benzene, toluene and ethylbenzene in amorphous polyethylene (PE) membrane was studied in this paper, and their diffusion coefficients were analyzed and calculated by molecular dynamics simulation. The diffusion coefficients were calculated with the clustering method. The calculated results have the same trend with experimental results: the diffusion coefficient decreases with increasing molecular weight of organic molecules at the same temperature and increases with temperature for the same organic molecule. It is shown that the diffusion coefficients are reasonable and reliable. The diffusion behavior of three kinds of molecules in polyethylene membrane in a long time (300 ps) scale was simulated and the tracks of molecules were obtained, which show that the molecule movement in the membrane is local vibration combined with prancing diffusion.关键词
聚乙烯膜/扩散系数/分子动力学模拟Key words
polyethylene membrane/diffusion coefficient/molecular dynamics simulation分类
化学化工引用本文复制引用
岳雅娟,刘清芝,伍联营,胡仰栋..有机分子在聚乙烯膜中扩散过程的分子动力学模拟[J].化工学报,2012,63(1):109-113,5.基金项目
国家自然科学基金项目(21076202). （21076202）
