[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(5):106-110.[doi:10.13705/j.issn.1671-6833.2021.04.003]
　Zheng Jin,Zhang Qi,Song Meng,et al.Molecular Simulation Study on Structural Change of Polyesters in D5[J].Journal of Zhengzhou University (Engineering Science),2021,42(5):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5期
页码:
106-110
栏目:
出版日期:
2021-09-10

文章信息/Info

Title:
Molecular Simulation Study on Structural Change of Polyesters in D5
作者:
郑瑾1,2,3,张琦1,2,3,宋梦4,王冬爽1,2,3,杨凯5,焦明立3,4
1．中原工学院 纺织学院，河南 郑州 450007; 2．纺织服装产业河南省协同创新中心，河南 郑州 450007;
3．河南省功能性纺织材料重点实验室，河南 郑州 450007; 4．中原工学院 材料与化工学院，河南 郑州 450007;
5．中原工学院 服装学院，河南 郑州 450007
Author(s):
Zheng Jin1,2,3; Zhang Qi1,2,3; Song Meng4; Wang Dongshuang1,2,3; Yang Kai5; Jiao Mingli3,4;
1．School of Textiles，Zhongyuan University of Technology，Zhengzhou 450007，China; 2． Collaborative Innovation Center of Textile and Garment Industry，Zhengzhou 450007，China; 3．Key Laboratory of Functional Textile Materials，Zhengzhou 450007，China; 4． School of Materials and Chemical Engineering，Zhongyuan University of Technology，Zhengzhou 450007，China;5．School of Clothing，Zhongyuan University of Technology，Zhengzhou 450007，China
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:
为了研究以 D5( 十甲基环五硅氧烷) 为介质的聚酯染色机理以制定合理的染色工艺，探讨了聚酯( PET) 在 D5 中微观结构的变化。通过构建不同比例聚酯、D5、1-甲基萘共存的分子模型，采用分子动力学模拟溶剂、促进剂、温度对聚酯微观特性参数的影响。结果表明: 分子模拟构建的纯 PET 体系的玻璃化转变温度( Tg ) 与实验测得的 PET 的 Tg 相吻合; 加入 D5 后，PET 的 Tg 明显下降; 继续加入 1-甲基萘，Tg 进一步降低。单纯 D5 的加入并没有显著改善 PET 分子链的运动性能，而 1-甲基萘与 D5 共存时，PET 分子链运动性能显著提高。D5 与 1-甲基萘的存在增加了 PET 的总自由体积。分子模拟聚酯微观结构发现，D5、1-甲基萘有利于提升聚酯上染速率，降低染色温度，改善染色效果。
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