Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging

Polybutylene terephthalate (PBT) elastomers generated via the copolymerization of 3,3-bis(azidomethyl) oxetane and tetrahydrofuran have been widely used as a matrix for solid engines in rockets, missiles, and spacecraft because of their positive standard enthalpies of formation. This study investiga...

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Main Authors: Kong Lingze, Sun Weiqi, Zhao Hongqiang, Zhou Wei, Guo Feng, Zhou Bin, Shi Yumin, Li Li, Li Kun, Zhong Ruiqi
Format: Article
Language:English
Published: De Gruyter 2024-12-01
Series:e-Polymers
Subjects:
Online Access:https://doi.org/10.1515/epoly-2024-0084
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author Kong Lingze
Sun Weiqi
Zhao Hongqiang
Zhou Wei
Guo Feng
Zhou Bin
Shi Yumin
Li Li
Li Kun
Zhong Ruiqi
author_facet Kong Lingze
Sun Weiqi
Zhao Hongqiang
Zhou Wei
Guo Feng
Zhou Bin
Shi Yumin
Li Li
Li Kun
Zhong Ruiqi
author_sort Kong Lingze
collection DOAJ
description Polybutylene terephthalate (PBT) elastomers generated via the copolymerization of 3,3-bis(azidomethyl) oxetane and tetrahydrofuran have been widely used as a matrix for solid engines in rockets, missiles, and spacecraft because of their positive standard enthalpies of formation. This study investigates how the decomposition of PBT elastomers impacts their interactions with plasticizers during long-term storage and aging. We apply molecular dynamics to calculate the parameters (e.g., glass transition temperature, mechanical properties, diffusion, and compatibility) of PBT elastomers that influence the aging performance of PBT. The computational results indicate that as the degree of thermal-oxidative aging decomposition increases, the radius of gyration, peak value of radial distribution function, and free volume fraction of the aging model all decrease. The concomitant increase in defects and the weakening of the interactions between molecular chains in the aging model lead to a continuous reduction in the mechanical properties and glass transition temperature of the aging model. In general, the plasticizer exhibits enhanced diffusion and reduced compatibility. Overall, this article establishes models representing different degrees of thermal-oxidative aging of PBT elastomers, thereby revealing the interactions between plasticizers and PBT elastomers under thermal-oxidative aging conditions. The results provide a theoretical basis for evaluating the changes in the macroscopic aging performance of PBT elastomers from a microstructural perspective.
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institution Kabale University
issn 1618-7229
language English
publishDate 2024-12-01
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series e-Polymers
spelling doaj-art-aeb25086235a4623be915a4e7014f35b2025-01-07T07:55:42ZengDe Gruytere-Polymers1618-72292024-12-0124149405010.1515/epoly-2024-0084Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative agingKong Lingze0Sun Weiqi1Zhao Hongqiang2Zhou Wei3Guo Feng4Zhou Bin5Shi Yumin6Li Li7Li Kun8Zhong Ruiqi9Aviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaAviation Technology Support Teaching and Research Office, Naval Aviation University, Qingdao, 266041, Shandong, ChinaPolybutylene terephthalate (PBT) elastomers generated via the copolymerization of 3,3-bis(azidomethyl) oxetane and tetrahydrofuran have been widely used as a matrix for solid engines in rockets, missiles, and spacecraft because of their positive standard enthalpies of formation. This study investigates how the decomposition of PBT elastomers impacts their interactions with plasticizers during long-term storage and aging. We apply molecular dynamics to calculate the parameters (e.g., glass transition temperature, mechanical properties, diffusion, and compatibility) of PBT elastomers that influence the aging performance of PBT. The computational results indicate that as the degree of thermal-oxidative aging decomposition increases, the radius of gyration, peak value of radial distribution function, and free volume fraction of the aging model all decrease. The concomitant increase in defects and the weakening of the interactions between molecular chains in the aging model lead to a continuous reduction in the mechanical properties and glass transition temperature of the aging model. In general, the plasticizer exhibits enhanced diffusion and reduced compatibility. Overall, this article establishes models representing different degrees of thermal-oxidative aging of PBT elastomers, thereby revealing the interactions between plasticizers and PBT elastomers under thermal-oxidative aging conditions. The results provide a theoretical basis for evaluating the changes in the macroscopic aging performance of PBT elastomers from a microstructural perspective.https://doi.org/10.1515/epoly-2024-0084pbta3molecular simulationthermal oxygen aging
spellingShingle Kong Lingze
Sun Weiqi
Zhao Hongqiang
Zhou Wei
Guo Feng
Zhou Bin
Shi Yumin
Li Li
Li Kun
Zhong Ruiqi
Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging
e-Polymers
pbt
a3
molecular simulation
thermal oxygen aging
title Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging
title_full Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging
title_fullStr Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging
title_full_unstemmed Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging
title_short Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging
title_sort molecular dynamics simulation of the interaction between polybutylene terephthalate and a3 during thermal oxidative aging
topic pbt
a3
molecular simulation
thermal oxygen aging
url https://doi.org/10.1515/epoly-2024-0084
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