关于DNTF和典型的碳化合物聚合物结合物的兼容性的实验和理论研究
Liang Zhang1,2, Xiaoyan Ma1, Xiaofeng Wang2
1School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710129, China.
The Journal of chemical physics
|May 16, 2024
概括
3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) 是与聚乙烯 (PIB) 兼容的,但与基终结聚乙烯 (HTPB) 不兼容. 这种相容性差异是由于 PIB 中的和C-H 键与 HTPB 中的基基相比.
科学领域:
- 能量材料科学 能量材料科学
- 聚合物化学 聚合物化学
- 计算材料科学科学 计算材料科学
背景情况:
- 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) 是一种第三代能量化合物.
- 对于聚合物结合式爆炸物 (PBX) 来说,DNTF与聚合物结合物的兼容性至关重要.
研究的目的:
- 调查DNTF与基终结聚乙烯 (HTPB) 和聚乙烯 (PIB) 的兼容性.
- 阐明DNTF与不同聚合物结合物的兼容性背后的微观机制.
主要方法:
- 不同扫描热量计 (DSC)
- 真空稳定性测试 (VST) 在真空中进行稳定性测试.
- 在位红外光谱 (in situ IR)
- 分子动力学 (MD) 模拟
- 量子化学 (QC) 的计算方法
主要成果:
- DNTF证明了与 PIB 的兼容性,但与 HTPB 的不兼容性.
- MD模拟证实了关于结合能和溶解度参数的实验发现.
- 量子化学分析揭示了影响兼容性的电子转移机制.
结论:
- 有和C-H键 (如PIB) 的碳化合物聚合物结合剂与DNTF具有良好的兼容性.
- 结合剂 (如HTPB) 中的基团导致与DNTF的不良兼容性.
- 了解分子相互作用是设计稳定的能量材料配方的关键.
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