在Poly ((3,3-bis-azidomethyl oxetane) -tetrahydrofuran/Toluene
Chenglong Qiu1, Jianfa Chen2, Feicheng Huan1
1Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.
ACS omega
|August 5, 2024
概括
了解聚-3,3-bis-azidomethyl oxetane-tetrahydrofuran (PBT) 固体推进剂中的固化和交联是关键. 分子模拟显示,三甲基 (TMP) 显著提高了与多二酸 (TDI) 的交叉链接效率.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 固体推进剂的性能取决于粘合剂的组成和结构.
- 固化和交叉连接反应对于结合物网络的形成至关重要.
- 了解这些反应机制对于推进剂优化至关重要.
研究的目的:
- 在聚-3,3-bis-azidomethyl oxetane) - tetrahydrofuran (PBT) 系统中研究固化和交联机制.
- 使用计算方法来阐明反应路径和能量障碍.
- 为设计改进的固体推进剂提供见解.
主要方法:
- 密度函数理论 (DFT) 计算来分析反应能量学.
- 加速ReaxFF分子动力学 (MD) 模拟以模拟反应动力学.
- 研究了PBT,多二酸 (TDI) 和三甲基烯 (TMP) 之间的相互作用.
主要成果:
- DFT揭示了TDI的-CH3组对PBT固化的影响.
- 与TMP的TDI反应具有较低的能量屏障,而不是PBT-TDI中间体.
- MD模拟显示,TMP/TDI-PBT-TDI交叉链接比自我交叉链接更频繁.
结论:
- 计算模拟提供了对PBT固化和交叉链接的详细了解.
- 三甲基 (TMP) 在提高交叉连接效率方面发挥着至关重要的作用.
- 这些发现为优化固体推进剂配方和性能提供了宝贵的指导.
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