吸附
增塑剂
聚对苯二甲酸乙二醇酯
材料科学
聚合物
超临界二氧化碳
吸附
玻璃化转变
超临界流体
分子动力学
放松(心理学)
化学工程
聚乙烯
二氧化碳
高分子化学
物理化学
有机化学
复合材料
化学
计算化学
心理学
社会心理学
工程类
作者
Fayu Sun,Dedong Hu,Li Fei,Weiqiang Wang,Zhaotao Gao,Zhuo Zhang
摘要
The current study aims to use the molecular dynamics (MD) simulation method to discuss the glass transition behaviour and fractional free volume ( FFV ) of the pure polyethylene terephthalate (PET) and the plasticized PET induced by supercritical carbon dioxide (SC-CO 2 ) sorption. The adsorption concentration reproduced through sorption relaxation cycles (SRC) was firstly estimated and in an order of magnitude with the known experimental results available in the reported literature. The FFV induced by SC-CO 2 in PET polymer changes regularly, which is proportional to the capacity of SC-CO 2 adsorption with the changes in temperature and pressure. The glass transition temperature ( T g ) was further estimated to be almost identical to the known experimental values and shows a gradually decreasing tendency with the increase of pressure. Meanwhile, the plasticization of PET polymer studied by radial distribution functions showed that CO 2 molecules occupying the sorption sites on the PET backbone promoted plasticization by increasing the fluidity of the PET backbone chain.
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