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采用分子动力学模拟(MD)计算与差示扫描量热法(DSC)相结合,研究六硝基六氮杂异伍兹烷(CL-20)与推进剂主要组分间的相互作用,用理论键长变化趋势分析实验结果。分子动力学模拟计算键长变化趋势结果表明,CL-20与黑索今(RDX)、奥克托今(HMX)混合体系的引发键N—NO2键最大键长Lmax随温度升高显著的单调递增,且当CL-20与RDX、HMX共混后,键长普遍增大,更容易断裂分解;而CL-20与硝化棉(NC)、硝化甘油(NG)共混后各个键长均与单质状态下存在时的键长相比变化不大,一些键长均小于其单质状态下存在时的键长,推测CL-20与NG、NC键混合后稳定性较好,不易发生键的断裂分解。DSC结果表明,CL-20与RDX和HMX之间在大于156℃的较高温度条件下存在强烈的相互作用,CL-20与NG、NC之间没有明显的化学作用。
The interaction between hexanitrohexaazaisowurtzitane (CL-20) and the main components of propellants was studied by molecular dynamics simulation (MD) and differential scanning calorimetry (DSC) Key length trend analysis of experimental results. The results of molecular dynamics simulation showed that the maximum bond length Lmax of the initiating N-NO2 bond between CL-20 and RDX and HMX was significantly monotonous And when CL-20 was blended with RDX and HMX, the bond length was generally increased and it was more likely to break down and decompose. However, after CL-20 was blended with nitrocellulose (NC) and nitroglycerin Some key lengths are smaller than those in the elemental state, suggesting that the CL-20 and NG, NC bond stability is better, the bond breaking failure is not easy to occur . DSC results showed that there was a strong interaction between CL-20 and RDX and HMX at higher temperature than 156 ℃, and there was no obvious chemical interaction between CL-20 and NG and NC.