【摘 要】
：
用量子分子动力学(SCC-DFTB[1,2])方法和CP2K程序[3],对典型炸药环四亚甲基四硝胺β-HMX(2×2×2)[100]晶面(体系Ⅰ)和以聚乙二醇(PEG)分子链覆盖该晶面形成高聚物粘结炸药(PBX)[4](体系Ⅱ)二模型进行高温(1800K)热分解模拟研究。结果表明,体系Ⅰ中HMX分子首先发生环C-N键断裂反应,生成链状自由基,然后其它HMX分子陆续发生N-N键或C-N键断裂反应。反
【机 构】
：
南京理工大学化工学院,江苏南京,210094 中国工程物理研究院流体物理研究所,四川绵阳 6219
论文部分内容阅读
用量子分子动力学(SCC-DFTB[1,2])方法和CP2K程序[3],对典型炸药环四亚甲基四硝胺β-HMX(2×2×2)[100]晶面(体系Ⅰ)和以聚乙二醇(PEG)分子链覆盖该晶面形成高聚物粘结炸药(PBX)[4](体系Ⅱ)二模型进行高温(1800K)热分解模拟研究。结果表明,体系Ⅰ中HMX分子首先发生环C-N键断裂反应,生成链状自由基,然后其它HMX分子陆续发生N-N键或C-N键断裂反应。反应初期NO2含量快速上升,但易分解生成NO和O自由基,NO和HCN的含量随时间推移稳步增加,直至反应后期趋于稳定。其它产物还有CO,H2O,N2和一些H、O自由基。与体系Ⅰ不同,体系Ⅱ的引发反应时间推迟约30fs,且首先断裂的是分子中的N-N键,随后其它HMX分子相继发生N-N键或C-N键断裂的分解反应。比较而言,靠近PEG的HMX分子引发反应较慢,且生成的长链难以进一步分解。体系Ⅱ的分解产物种类与体系Ⅰ的相似,但不同产物的生成时间和数量有较大变化,H2O的生成时间被大幅推迟,N2 和N2O的生成量有不同程度的减少,而CO的生成量增加较多。本文首次报导了HMX 基PBX模型体系热解的量子MD模拟研究结果。
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