Molecular dynamics simulation for diffusion of organic molecules in polyethylene membranes

被引：0

作者：

Yue, Yajuan ^{[1
]}

Liu, Qingzhi ^{[2
]}

Wu, Lianying ^{[1
]}

Hu, Yangdong ^{[1
]}

机构：

[1] College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100, Shandong

[2] Chemistry and Pharmacy Science College, Qingdao Agricultural University, Qingdao 266109, Shandong

来源：

Huagong Xuebao/CIESC Journal | 2012年 / 63卷 / 01期

关键词：

Diffusion coefficient; Molecular dynamics simulation; Polyethylene membrane;

D O I：

10.3969/j.issn.0438-1157.2012.01.015

中图分类号：

学科分类号：

摘要：

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. © All Rights Reserved.

引用

页码：109 / 113

页数：4

共 15 条

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