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Molecular Dynamics Simulation of Structural Change of Polyester in Non-aqueous Solvent
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[1]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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Journal of Zhengzhou University (Engineering Science)[ISSN 1671-6833/CN 41-1339/T] Volume: 42卷 Number of periods: 2021 05 Page number: 106-110 Column: Public date: 2021-09-10
Title:
Molecular Dynamics Simulation of Structural Change of Polyester in Non-aqueous Solvent
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;
Keywords:
polyester;  non-aqueous solvent dyeing;  accelerant;  free volume
CLC:
-
DOI:
10.13705/j.issn.1671-6833.2021.04.003
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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Last Update: 2021-10-11
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