Molecular dynamics simulations of diffusion coefficients of small molecules in PET/PLA blends

被引：0

作者：

Mei, Linyu ^{[1
,3
]}

Liao, Liqiong ^{[1
,2
]}

Fu, Yizheng ^{[1
,2
]}

Zhang, Mengyun ^{[2
]}

Liu, Yaqing ^{[1
,2
]}

机构：

[1] Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051, China

[2] College of Materials and Science Engineering, North University of China, Taiyuan 030051, China

[3] College of Mechanical Engineering and Automation, North University of China, Taiyuan 030051, China

来源：

Gaofenzi Cailiao Kexue Yu Gongcheng/Polymeric Materials Science and Engineering | 2012年 / 28卷 / 12期

关键词：

Carbon dioxide - Plastic bottles - Polyethylene terephthalates - Diffusion - Free volume - Molecular oxygen - Probes - Molecules;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Diffusion of oxygen and carbon dioxide molecules in polyethylene terephthalate (PET)/polylactic acid (PLA) blends (with mass ratio of 90/10, 70/30, 50/50, 30/70 and 10/90) were investigated by molecular dynamics simulations. The diffusion coefficients were calculated based on Einstein relation. The influence of different probe radii on the fractional free volume, and the relationship between fractional free volume and diffusion coefficients were discussed. The results show that the larger the probe radii is, the smaller the fractional free volume becomes. With the same mass ratio of PET/PLA blend, the smaller the kinetic radius of diffusion molecular is, the larger the diffusion coefficients is, which integrates with the free volume theory. The barrier properties of PET/PLA blend is to be the best when the mass ratio is 70/30.

引用

页码：179 / 182