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聚对苯二甲酸乙二酯/聚乙烯香草酸酯（PET/PEV）共混物玻璃化转变温度的预测：一项分子动力学研究

Prediction of the Glass Transition Temperature in Polyethylene Terephthalate/Polyethylene Vanillate (PET/PEV) Blends: A Molecular Dynamics Study.

作者信息

Sangkhawasi Mattanun, Remsungnen Tawun, Vangnai Alisa S, Maitarad Phornphimon, Rungrotmongkol Thanyada

机构信息

Program in Biotechnology, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.

Faculty of Interdisciplinary Studies, Khon Kaen University, Nong Khai Campus, Nong Khai 43000, Thailand.

出版信息

Polymers (Basel). 2022 Jul 13;14(14):2858. doi: 10.3390/polym14142858.

DOI:10.3390/polym14142858
PMID:35890634
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9317600/
Abstract

Polyethylene terephthalate (PET) is one of the most common polymers used in industries. However, its accumulation in the environment is a health risk to humans and animals. Polyethylene vanillate (PEV) is a bio-based material with topological, mechanical, and thermal properties similar to PET, allowing it to be used as a PET replacement or blending material. This study aimed to investigate some structural and dynamical properties as well as the estimated glass transition temperature () of PET/PEV blended polymers by molecular dynamics (MD) simulations with an all-atom force field model. Four blended systems of PET/PEV with different composition ratios (4/1, 3/2, 2/3, and 1/4) were investigated and compared to the parent polymers, PET and PEV. The results show that the polymers with all blended ratios have values around 344-347 K, which are not significantly different from each other and are close to the of PET at 345 K. Among all the ratios, the 3/2 blended polymer showed the highest number of contacting atoms and possible hydrogen bonds between the two chain types. Moreover, the radial distribution results suggested the proper interactions in this system, which indicates that this is the most suitable ratio model for further experimental studies of the PET/PEV polymer blend.

摘要

聚对苯二甲酸乙二酯（PET）是工业中使用最广泛的聚合物之一。然而，其在环境中的积累对人类和动物的健康构成风险。聚乙烯香草酸酯（PEV）是一种生物基材料，其拓扑、机械和热性能与PET相似，可作为PET的替代材料或共混材料。本研究旨在通过全原子力场模型的分子动力学（MD）模拟，研究PET/PEV共混聚合物的一些结构和动力学性质以及估计的玻璃化转变温度（ ）。研究了四种不同组成比（4/1、3/2、2/3和1/4）的PET/PEV共混体系，并与母体聚合物PET和PEV进行了比较。结果表明，所有共混比的聚合物的 值在344 - 347 K左右，彼此之间没有显著差异，且接近PET在345 K时的 值。在所有比例中，3/2共混聚合物在两种链型之间显示出最多的接触原子和可能的氢键。此外，径向分布结果表明该体系中存在适当的相互作用，这表明这是PET/PEV聚合物共混物进一步实验研究中最合适的比例模型。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/85447dc9cf52/polymers-14-02858-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/f099b9433426/polymers-14-02858-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/f0f0705304b6/polymers-14-02858-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/8c76f75790cc/polymers-14-02858-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/5b118a33e429/polymers-14-02858-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/0d8ac72e4856/polymers-14-02858-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/3315ea359602/polymers-14-02858-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/8251924c7d33/polymers-14-02858-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/519edb899b56/polymers-14-02858-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/1770bcb4e798/polymers-14-02858-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/95abd02e5baf/polymers-14-02858-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/85447dc9cf52/polymers-14-02858-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/f099b9433426/polymers-14-02858-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/f0f0705304b6/polymers-14-02858-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/8c76f75790cc/polymers-14-02858-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/5b118a33e429/polymers-14-02858-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/0d8ac72e4856/polymers-14-02858-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/3315ea359602/polymers-14-02858-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/8251924c7d33/polymers-14-02858-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/519edb899b56/polymers-14-02858-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/1770bcb4e798/polymers-14-02858-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/95abd02e5baf/polymers-14-02858-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c973/9317600/85447dc9cf52/polymers-14-02858-g011.jpg

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