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

IF 5.8 2区 化学 Q1 POLYMER SCIENCE European Polymer Journal Pub Date : 2024-10-12 DOI:10.1016/j.eurpolymj.2024.113503
Jiahang Zhang, Zhengtao Jiang, Qixin Zhuang, Peiyuan Zuo, Xiaoyun Liu
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引用次数: 0

摘要

耐高温聚苯并恶唑(PBO)因其在航空和航天领域的潜在应用,最近已成为一个突出的研究领域。然而,如何在热稳定性和加工性能之间取得平衡仍是一项重大挑战。本研究探索了一种计算机辅助方法,用于开发具有高热稳定性和加工性能的 PBO。首先,采用材料基因组学方法设计了热固性苯并恶唑(CPBO)。随后,使用计算机辅助方法预测了它们的零剪切粘度、热失重 50% 时的温度、介电常数和介电损耗。最后,合成了两种经过筛选的热固性苯并恶唑,即 CPBO-1 和 CPBO-6,并进行了实验验证。实验表明,它们的熔点低于 100 ℃,最低熔体粘度分别为 0.5 Pa-s 和 1.5 Pa-s。相应的聚合物 pCPBO-1 和 pCPBO-6 具有很高的热稳定性。pCPBO-1 在氮气中的 5% 失重温度为 618.9 ℃,介电常数和介电损耗分别为 3.1 和 0.0063。对于热固性树脂来说,这些数值都非常出色。与传统的试错法相比,这种计算机辅助筛选方法更有效、更经济。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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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.
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来源期刊
European Polymer Journal
European Polymer Journal 化学-高分子科学
CiteScore
9.90
自引率
10.00%
发文量
691
审稿时长
23 days
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.
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