聚酯在水和非水溶剂中的分子动力学模拟及结构变化

Molecular Dynamics Simulation and Structure Changes of Polyester in Water and Non-Aqueous Solvents.

作者信息

Zheng Jin, Wang Dongshuang, Zhang Qi, Song Meng, Jiao Mingli, Zhang Zhicheng

机构信息

College of Textile, Zhongyuan Universtity of Technology, Zhengzhou 450007, China.

Textile and Clothing Collaborative Innovation Center of Henan Province, Zhengzhou 450007, China.

出版信息

Materials (Basel). 2022 Mar 15;15(6):2148. doi: 10.3390/ma15062148.

DOI:10.3390/ma15062148

PMID:35329600

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8954174/

Abstract

Studying the changes in the microstructure of polyester (PET) in water and non-aqueous solvents is important to understand the swelling mechanism of PET, which can help to reduce water pollution during the dyeing process. This study uses molecular models of PET, water, and decamethyl-cyclopentasiloxane (D5) and employs molecular dynamics method to simulate the influence of solvents on the microstructure of PET. The results show that the glass transition temperature (T) of the pure PET system is close to the experimental value. The T of PET decreases with the addition of water and D5 solvents, and the free volume after adding D5 is higher compared to the free volume after adding water. Through molecular dynamics simulation of PET microstructure, it is found that D5 has a better SWELLING effect on PET than water.

摘要

研究聚酯（PET）在水和非水溶剂中的微观结构变化对于理解PET的溶胀机理很重要，这有助于减少染色过程中的水污染。本研究使用PET、水和十甲基环五硅氧烷（D5）的分子模型，并采用分子动力学方法模拟溶剂对PET微观结构的影响。结果表明，纯PET体系的玻璃化转变温度（T）接近实验值。PET的T随着水和D5溶剂的加入而降低，并且加入D5后的自由体积比加入水后的自由体积更高。通过对PET微观结构的分子动力学模拟发现，D5对PET的溶胀效果比水更好。