Inherent factor elucidation to difference in oxygen barrier properties of PET and PEN with molecular simulation

DAI Zhenyu; ZHOU Han; LI Naixiang; SHEN Xijun

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Inherent factor elucidation to difference in oxygen barrier properties of PET and PEN with molecular simulation

更新时间：2025-12-10

- Inherent factor elucidation to difference in oxygen barrier properties of PET and PEN with molecular simulation
- CIESC Journal Issue 10, Pages: 2517-2521(2009)
- 作者机构：
  
  1. 中国石化石油化工科学研究院
  2. 中国石化仪征化纤股份有限公司
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：05 October 2009，
  
  Published：05 October 2009
- 稿件说明：
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DAI Zhenyu, ZHOU Han, LI Naixiang, et al. Inherent factor elucidation to difference in oxygen barrier properties of PET and PEN with molecular simulation[J]. CIESC Journal, 2009, (10): 2517-2521.
DOI：

DAI Zhenyu, ZHOU Han, LI Naixiang, et al. Inherent factor elucidation to difference in oxygen barrier properties of PET and PEN with molecular simulation[J]. CIESC Journal, 2009, (10): 2517-2521. DOI：

摘要

利用量子力学、分子力学及分子动力学等方法，对聚对苯二甲酸乙二醇酯（PET）和聚对萘二甲酸乙二醇酯（PEN）静态和动态结构进行了比较研究。分子模拟计算结果表明，PET与PEN的二元酸单体及单个聚合链的结构相似，但是，这两种聚酯在聚集态方面存在较大差别。PET链段柔顺性较好，容易相对运动，氧气扩散时形成临时性的气体通道，因而阻隔性能较差。而PEN链段的萘环体积庞大，刚性较强，较难形成气体通道，因而具有较好的阻隔性能。

Abstract

The static and dynamic structure of poly (ethylene terephthalate)(PET) and poly (ethylene naphthalate)(PEN) is compared with methods of quantum mechanics

molecular mechanics and molecular dynamics.These two polyesters have a similar chain structure. However

their dynamic structures are quite differentThe PET molecular chain is more flexible than that of PEN

which makes it much easier for oxygen diffusionHowever

due to the bulky naphthalene group

it is relatively difficult for the molecular chain motion

which provides the PEN fiber a better oxygen barrier property.

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