Jiahang Zhang, Zhengtao Jiang, Qixin Zhuang, Peiyuan Zuo, Xiaoyun Liu
{"title":"含有双内炔基(bis-endoalkynyl)的热固性苯并恶唑的计算机辅助设计:低熔点和高热稳定性","authors":"Jiahang Zhang, Zhengtao Jiang, Qixin Zhuang, Peiyuan Zuo, Xiaoyun Liu","doi":"10.1016/j.eurpolymj.2024.113503","DOIUrl":null,"url":null,"abstract":"<div><div>High-temperature-resistant polybenzoxazoles (PBOs) have recently become a prominent research area due to their potential applications in aviation and aerospace. However, achieving a balance between thermal stability and processability remains a significant challenge. In this study, a computer-aided method to develop PBOs with high thermal stability and processability is explored. First, thermoset benzoxazoles (CPBOs) are designed using a material genomic approach. Subsequently, their zero shear viscosity, temperature at 50 % thermal weight loss, dielectric constant and dielectric loss are predicted using a computer-aided method. Finally, two screened thermosetting benzoxazoles, CPBO-1 and CPBO-6, are synthesized and experimentally validated. The experiments indicate that their melting points are below 100 °C, with the lowest melt viscosities being 0.5 Pa•s and 1.5 Pa•s, respectively. The corresponding polymers, pCPBO-1 and pCPBO-6, feature high thermal stability. The 5 % weight loss temperature of pCPBO-1 in N<sub>2</sub> is 618.9 °C, while the dielectric constant and dielectric loss are 3.1 and 0.0063, respectively. These are excellent values for thermosetting resins. This computer-aided screening method is more efficient and cost-effective compared to conventional trial-and-error methods.</div></div>","PeriodicalId":315,"journal":{"name":"European Polymer Journal","volume":null,"pages":null},"PeriodicalIF":5.8000,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computer-aided design of thermosetting benzoxazoles containing bis-endoalkynyl groups: Low melting points and high thermal stability\",\"authors\":\"Jiahang Zhang, Zhengtao Jiang, Qixin Zhuang, Peiyuan Zuo, Xiaoyun Liu\",\"doi\":\"10.1016/j.eurpolymj.2024.113503\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>High-temperature-resistant polybenzoxazoles (PBOs) have recently become a prominent research area due to their potential applications in aviation and aerospace. However, achieving a balance between thermal stability and processability remains a significant challenge. In this study, a computer-aided method to develop PBOs with high thermal stability and processability is explored. First, thermoset benzoxazoles (CPBOs) are designed using a material genomic approach. Subsequently, their zero shear viscosity, temperature at 50 % thermal weight loss, dielectric constant and dielectric loss are predicted using a computer-aided method. Finally, two screened thermosetting benzoxazoles, CPBO-1 and CPBO-6, are synthesized and experimentally validated. The experiments indicate that their melting points are below 100 °C, with the lowest melt viscosities being 0.5 Pa•s and 1.5 Pa•s, respectively. The corresponding polymers, pCPBO-1 and pCPBO-6, feature high thermal stability. The 5 % weight loss temperature of pCPBO-1 in N<sub>2</sub> is 618.9 °C, while the dielectric constant and dielectric loss are 3.1 and 0.0063, respectively. These are excellent values for thermosetting resins. This computer-aided screening method is more efficient and cost-effective compared to conventional trial-and-error methods.</div></div>\",\"PeriodicalId\":315,\"journal\":{\"name\":\"European Polymer Journal\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.8000,\"publicationDate\":\"2024-10-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"European Polymer Journal\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S001430572400764X\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"European Polymer Journal","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S001430572400764X","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
Computer-aided design of thermosetting benzoxazoles containing bis-endoalkynyl groups: Low melting points and high thermal stability
High-temperature-resistant polybenzoxazoles (PBOs) have recently become a prominent research area due to their potential applications in aviation and aerospace. However, achieving a balance between thermal stability and processability remains a significant challenge. In this study, a computer-aided method to develop PBOs with high thermal stability and processability is explored. First, thermoset benzoxazoles (CPBOs) are designed using a material genomic approach. Subsequently, their zero shear viscosity, temperature at 50 % thermal weight loss, dielectric constant and dielectric loss are predicted using a computer-aided method. Finally, two screened thermosetting benzoxazoles, CPBO-1 and CPBO-6, are synthesized and experimentally validated. The experiments indicate that their melting points are below 100 °C, with the lowest melt viscosities being 0.5 Pa•s and 1.5 Pa•s, respectively. The corresponding polymers, pCPBO-1 and pCPBO-6, feature high thermal stability. The 5 % weight loss temperature of pCPBO-1 in N2 is 618.9 °C, while the dielectric constant and dielectric loss are 3.1 and 0.0063, respectively. These are excellent values for thermosetting resins. This computer-aided screening method is more efficient and cost-effective compared to conventional trial-and-error methods.
期刊介绍:
European Polymer Journal is dedicated to publishing work on fundamental and applied polymer chemistry and macromolecular materials. The journal covers all aspects of polymer synthesis, including polymerization mechanisms and chemical functional transformations, with a focus on novel polymers and the relationships between molecular structure and polymer properties. In addition, we welcome submissions on bio-based or renewable polymers, stimuli-responsive systems and polymer bio-hybrids. European Polymer Journal also publishes research on the biomedical application of polymers, including drug delivery and regenerative medicine. The main scope is covered but not limited to the following core research areas:
Polymer synthesis and functionalization
• Novel synthetic routes for polymerization, functional modification, controlled/living polymerization and precision polymers.
Stimuli-responsive polymers
• Including shape memory and self-healing polymers.
Supramolecular polymers and self-assembly
• Molecular recognition and higher order polymer structures.
Renewable and sustainable polymers
• Bio-based, biodegradable and anti-microbial polymers and polymeric bio-nanocomposites.
Polymers at interfaces and surfaces
• Chemistry and engineering of surfaces with biological relevance, including patterning, antifouling polymers and polymers for membrane applications.
Biomedical applications and nanomedicine
• Polymers for regenerative medicine, drug delivery molecular release and gene therapy
The scope of European Polymer Journal no longer includes Polymer Physics.