【摘 要】
：
用量子分子动力学SCC-DFTB方法以及多尺度冲击技术(MSST)1和CP2K程序2,对典型猛炸药环四甲基四硝胺β-HMX(2×2×2)[100] 面(体系Ⅰ)进行不同速度(8 km/s、10 km/s、12 km/s)下的冲击加载模拟研究,发现在各种冲击速度下,体系Ⅰ分解首先断裂的均是HMX环C-N键,与先前半经验和从头计算MD研究β-HMX超胞冲击分解分解3,4有所不同。过程中产生大量活泼的H
【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方法以及多尺度冲击技术(MSST)1和CP2K程序2,对典型猛炸药环四甲基四硝胺β-HMX(2×2×2)[100] 面(体系Ⅰ)进行不同速度(8 km/s、10 km/s、12 km/s)下的冲击加载模拟研究,发现在各种冲击速度下,体系Ⅰ分解首先断裂的均是HMX环C-N键,与先前半经验和从头计算MD研究β-HMX超胞冲击分解分解3,4有所不同。过程中产生大量活泼的H·自由基,它们难以形成稳定分子；它们的桥联与迁移,对体系分解起催化作用。体系中N2,CO等惰性分子易稳定存在。以β-HMX(2×2×2)[100] 为基,添加聚乙二醇(PEG)分子链,覆盖[100]面,形成高聚物粘结炸药(PBX)模型5(体系Ⅱ)。类似地以不同速度冲击加载的量子MD模拟表明,体系Ⅱ的分解机理与传统的HMX及其为基PBX的冲击或热分解机理完全不同。首先,与原先预料的相反,体系Ⅱ比体系Ⅰ的引发分解时间提前很多。其次,最先引发分解位置是HMX环C-N键,接着是PEG链C-C键。体系Ⅱ在分解过程中产生大量链状和H,C,O自由基。其中H自由基已能和其他自由基形成稳定的H2,H2O等化合物。除稳定存在N2和CO等惰性分子外,还产生了大量的Cn碎片,以C2,C3居多。
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