[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.[doi:10.13705/j.issn.1671-6833.2021.04.003]
　Zheng Jin,Zhang Qi,Song Meng,et al.Molecular Dynamics Simulation of Structural Change of Polyester in Non-aqueous Solvent[J].Journal of Zhengzhou University (Engineering Science),2021,42(05):106-110.[doi:10.13705/j.issn.1671-6833.2021.04.003]
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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
中原工学院纺织学院;纺织服装产业河南省协同创新中心;河南省功能性纺织材料重点实验室;中原工学院材料与化工学院;中原工学院服装学院;
Author(s):
Zheng Jin; Zhang Qi; Song Meng; Wang Dong Shuang; Yang Kai; Jiao Mingli;
Central Plains Institute of Technology School of Textiles; Textile and Apparel Industry Henan Provincial Cooperation Innovation Center; Key Laboratory of Functional Textile Materials in Henan Province; School of Materials and Chemical Technology of Central Plains Institute of Technology; School of clothing of Central Plains Institute of Technology; Central Plains Institute of Technology;
关键词:
Keywords:
polyester;  non-aqueous solvent dyeing;  accelerant;  free volume
DOI:
10.13705/j.issn.1671-6833.2021.04.003
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:
To study the changes of the microstructure of PET in D5 is helpful to understand the dyeing mechanism of PET with D5 as the medium and make a reasonable dyeing process. In this study, molecular models with different proportions of polyester, D5 and 1-methylnaphthalene coexisted, and the effects of solvents, accelerators and temperatures on the microscopic characteristic parameters of polyester were simulated by molecular dynamics. The glass transition temperature (Tg) of pure PET system constructed by molecular simulation was in good agreement with the Tg of PET measured by experiment. After adding D5, the Tg of PET decreased significantly. With the addition of 1-methylnaphthalene, Tg decreased further. The addition of D5 alone did not significantly improve the kinematic properties of PET chains, but when 1-methylnaphthalene coexisted with D5, the kinematic properties of PET chains were significantly improved. The presence of D5 and 1-methylnaphthalene increases the total free volume of PET. Molecular simulation of polyester microstructure showed that D5 and 1-methylnaphthalene were beneficial to increase dyeing rate, reduce dyeing temperature and improve dyeing effect.

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更新日期/Last Update: 2021-10-11