桥式三醇宏循环:计算设计,能量含量,性能和稳定性评估
Kalpana Sharma1, Anjali Maan1, Vikas D Ghule1
1Department of Chemistry, National Institute of Technology Kurukshetra, Kurukshetra 136119, Haryana, India.
在宏循环系统中用三醇和-三醇取代氧沙,可以增强材料的能量. 这些基于三醇的宏循环显示出更好的能量含量,爆炸性能和稳定性,适用于先进的应用.
科学领域:
- 能量材料科学 能量材料科学
- 有机化学 有机化学
- 计算化学的计算化学
背景情况:
- 氧沙和三是能量材料研究中的关键异环基架.
- 宏观循环系统因其在能量储存和释放方面的独特特性而受到探索.
研究的目的:
- 通过将2H-1,2,3-triazole及其N-功能化衍生物纳入宏观循环框架来设计和评估新的能量分子.
- 评估 1,2,5-oxadiazole 用 triazole 单元替换对能量特性和稳定性的影响.
- 调查基组功能化对三醇单元的影响,以提高能量性能.
主要方法:
- 对关键的能量特性进行计算估计:形成热量,氧平衡,密度,爆炸压力,爆炸速度和冲击灵敏度.
- 设计新的结合性宏环系统,其中包括2H-1,2,3-和2--1,2,3-单元.
- 对基于三醇的宏循环与现有的基于氧沙的系统进行比较分析.
主要成果:
- 基于triazole的宏循环与其oxadiazole对应物相比,具有显著增强的能量含量和引爆性能.
- 计算的特性包括高正热的形成 (1507-2761 kJ/mol),有利的氧气平衡 (-88.8 到 -22.8%),和高密度 (1.87-1.90 g/cm3).
- 证明了优越的爆炸速度 (8.41-9.52公里/秒) 和压力 (26.64-40.55GPa),具有可接受的冲击灵敏度 (27-40厘米) 和高安全系数 (51-290).
结论:
- 将2H-1,2,3-triazole和nitro-triazole单元纳入宏循环结构,为开发先进的能量材料提供了一个有前途的途径.
- 基于醇的宏循环具有强大的框架,具有优越的能量特性和可接受的安全配置文件.
- 这些发现表明,这些基于三醇的新型宏循环在下一代能量材料应用中具有潜力.
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