State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, People's Republic of China 621010.
J Phys Chem A. 2011 Sep 29;115(38):10610-6. doi: 10.1021/jp204814f. Epub 2011 Sep 8.
In this work an improved set of small-scale gap tests was applied to measure the shock sensitivity of 13 explosive compounds, and a Mn-Cu manometer was also employed to measure the output pressures of shock waves passed through aluminum gaps with different thicknesses to draw a standard curve. The critical initiation thicknesses of aluminum gaps of different explosive compounds (244 shots in total) were treated according to statistical method, and the Mulliken charges of nitro groups, bond dissociation energies of X-NO(2) (X = C, N), resonance energies, and ring strain energies of these explosive compounds were calculated with the means of DFT/BLYP/DNP calculations and homodesmotic reactions designs. Genetic function approximation was used to construct a relationship between the critical initiation thicknesses of aluminum gaps of different explosive compounds and their forementioned molecule structural parameters.
在这项工作中，应用了一组改进的小间隙测试来测量 13 种爆炸物的冲击感度，并使用锰-铜压力计来测量冲击波通过不同厚度的铝间隙的输出压力，以绘制标准曲线。根据统计方法处理了不同爆炸物的铝间隙的临界引发厚度（共 244 次射击），并使用 DFT/BLYP/DNP 计算和同系物反应设计计算了这些爆炸物的硝基团的 Mulliken 电荷、X-NO(2)（X = C、N）的键离解能、共振能和环应变能。遗传函数逼近用于构建不同爆炸物的铝间隙的临界引发厚度与其分子结构参数之间的关系。
