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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| Format: | Article |
| Language: | English |
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De Gruyter
2024-12-01
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| Series: | e-Polymers |
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| 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. |
| format | Article |
| id | doaj-art-aeb25086235a4623be915a4e7014f35b |
| institution | Kabale University |
| issn | 1618-7229 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | De Gruyter |
| record_format | Article |
| 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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