D5中聚酯结构变化的分子模拟研究  

Molecular Simulation Study on Structural Change of Polyesters in D5

作　　者：郑瑾[1,2,3] 张琦 宋梦[4] 王冬爽 杨凯 焦明立 ZHENG Jin;ZHANG Qi;SONG Meng;WANG Dongshuang;YANG Kai;JIAO Mingli(School of Textiles,Zhongyuan University of Technology,Zhengzhou 450007,China;Collaborative Innovation Center of Textile and Garment Industry,Zhengzhou 450007,China;Key Laboratory of Functional Textile Materials,Zhengzhou 450007,China;School of Materials and Chemical Engineering,Zhongyuan University of Technology,Zhengzhou 450007,China;School of Clothing,Zhongyuan University of Technology,Zhengzhou 450007,China)

机构地区：[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

出　　处：《郑州大学学报（工学版）》2021年第5期106-110,共5页Journal of Zhengzhou University（Engineering Science）

基　　金：国家自然科学基金资助项目(51603236,51973246);河南省高校科技创新人才支持计划项目(19HASTIT024);河南省高等学校青年骨干教师培养计划项目(2019GGJS145)。

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。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(T_(g))of pure PET system constructed by molecular simulation was in good agreement with the T_(g) of PET measured by experiment.After adding D5,the T_(g) of PET decreased significantly.With the addition of 1-methylnaphthalene,T_(g) 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.

关 键 词：聚酯 非水溶剂染色 促进剂 自由体积 

分 类 号：TS193.1[轻工技术与工程—纺织化学与染整工程]