The relationship between detonation velocity and the elemental composition of components of aluminized explosives are assessed through quantitative structure‐property relationship (QSPR). Here, two new reliable, simple models are proposed for estimating aluminized explosives detonation heat and velocity based on molecular structure by applying QSPR. In this methodology it is assumed that these two detonation parameters can be presented as a function of elemental composition, density and several structural parameters. This new correlation of heat detonation has determination coefficient of 0.930, root mean square deviation (RMSD) of 324.4 and average absolute deviation (AAD) of 446kJ·kg^–1 for 36 aluminized explosives with different molecular structures as the training set. The predictive power of this new correlation is checked through a cross validation method. Statistical parameters reveal relatively good result for this correlation. Also, the determination coefficient of detonation velocity for the other new model is 0.960 and it has 151.1 (RMSD) and 107.9 m·s^–1 (AAD) for 42 aluminized explosives with different molecular structures as training set. Reliability and validity of new correlation investigated (Q²_Ext = 0.948, Q²_LOO = 0.938, and Q²_LMO = 0.937). The good ability of this new model for prediction detonation velocity of aluminized explosives are confirmed.

中文翻译：

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新的描述语对含铝炸药的起爆性能有效

通过定量结构-性质关系（QSPR）评估了爆炸速度与镀铝炸药成分组成之间的关系。在这里，提出了两个新的可靠，简单的模型，通过应用QSPR估算基于分子结构的铝化炸药的爆炸热和速度。在这种方法中，假定可以将这两个爆轰参数表示为元素组成，密度和几个结构参数的函数。这种新的热爆相关系数具有0.930的测定系数，324.4的均方根偏差（RMSD）和446kJ · kg ^–1的平均绝对偏差（AAD）。训练了36种分子结构不同的含铝炸药。通过交叉验证方法检查此新相关性的预测能力。统计参数显示出相对良好的结果。另外，另一种新模型的爆速测定系数为0.960，对于42种不同分子结构的镀铝炸药，其爆炸定律为151.1（RMSD）和107.9 m · s ^–1（AAD）。研究新相关性的可靠性和有效性（Q ² _Ext = 0.948，Q ² _LOO = 0.938和Q ² _LMO= 0.937）。证实了该新模型预测铝化炸药爆轰速度的良好能力。