【摘 要】
：
N,N-azobis-polynitrodiazoles的六新型高能密度化合物被设计出来,DFT(密度泛函理论)的B3LYP/aug-cc-pVDZ水平下对其优化的几何和电子结构探索.结果表明:该被设计的化合物具
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
N,N-azobis-polynitrodiazoles的六新型高能密度化合物被设计出来,DFT(密度泛函理论)的B3LYP/aug-cc-pVDZ水平下对其优化的几何和电子结构探索.结果表明:该被设计的化合物具有高密度(1.80到1.84 g·cm-3)和优秀的爆炸性能(爆炸速度8.51到9.02km·S-1,压强32.16到36.58 GPa),另外,发现C-NO2的分离能范围在223.59到240.46kJ·mol-1所有的这些结构说明N,N-azobis-polynitrodiazoles似乎具有潜在的爆炸物.最终,在N,N,-azobis-polynitrodiazoles中硝基的位置和数量决定了生成热,稳定性,敏感度,密度和该化合物的爆炸性能.
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