[1]郑瑾,张琦,宋梦,等.D5中聚酯结构变化的分子模拟研究[J].郑州大学学报(工学版),2021,42(05):106-110.
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D5中聚酯结构变化的分子模拟研究()
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《郑州大学学报(工学版)》[ISSN:1671-6833/CN:41-1339/T]

卷:
42
期数:
2021年05期
页码:
106-110
栏目:
出版日期:
2021-09-10

文章信息/Info

Title:
Molecular Dynamics Simulation of Structural Change of Polyester in Non-aqueous Solvent
作者:
郑瑾张琦宋梦王冬爽杨凯焦明立
文献标志码:
A
摘要:
聚酯纤维(PET)的染色过程往往会伴随废液排放造成环境污染,对其开发少水或无水染色技术具有重要的意义。对PET的微观结构展开研究,特别是探讨溶胀和上染过程中PET自由体积的变化,将有利于加深对非水溶剂染色机理的认识。从微观角度研究聚酯结构时,分子动力学模拟方法可以提供新的研究模式,对理解非水溶剂染色机理具有非常重要的价值。本研究通过分子动力学模拟方法,建立了非水溶剂染色聚酯模型,研究在十甲基环五硅氧烷(D5)溶 剂中PET微观结构发生的变化。研究发现,模拟得到的PET的玻璃化转变温度(Tg)与实验测定的PET玻璃化转变温度较为接近,加入D5后PET的Tg有了明显的下降,继续加入一定质量的1-甲基萘时,PET的Tg又有了进一步的下 降,可以预期这将有利于聚酯的上染,改善上染效果,降低能耗;单纯D5的加入并没有改善PET分子链的运动性能,而在此基础上加入一定质量的1-甲基萘时,PET分子链的运动性能得到显著的提高,可以预期这将有利于聚酯染色的上染速率;溶剂D5的存在增加了PET的总自由体积,而添加1-甲基萘则使得PET的总自由体积明显增加,结果与相关实验研究的促进剂可以提高分散染料对PET的上染率的结论相吻合。
Abstract:
The dyeing process of Polyester Fiber (PET) is often accompanied with the discharge of waste liquid, which causes environmental pollution, so it is of great significance to develop the dyeing technology of little or no water. To study the microstructure of PET, especially the change of PET free volume during swelling and dyeing, will be helpful to understand the mechanism of non-aqueous solvent dyeing. When studying the structure of polyesters from a microscopic perspective, the Molecular dynamics method can provide a new research model and is of great value in understanding the mechanism of nonaqueous solvent dyeing. In this study, a non-aqueous solvent dyeing polyester model was established by Molecular dynamics simulation method to study the changes of PET microstructure in the solvent of Decylcyclopentasiloxane (D5) . It was found that the glass transition temperature (Tg) of the simulated PET was close to the glass transition temperature (Tg) of PET, and the Tg of PET decreased obviously after adding D5. When adding some 1-methylnaphthalene, the Tg of PET decreased further, which could be expected to be beneficial to the dyeing of PET, improve the dyeing effect and reduce the energy consumption, on the other hand, the kinetic properties of PET molecular chain can be significantly improved by adding a certain amount of 1-methylnaphthalene, which can be expected to be beneficial to the dyeing rate of PET, the total free volume of PET increased with the addition of 1-methylnaphthalene, which was consistent with the conclusion that the promoter could improve the dye uptake of PET by disperse dyes.?
更新日期/Last Update: 2021-10-11