Mathieu Didier, Alaime Thibaud
Le Ripault, DAM, CEA , F-37260 Monts, France.
J Phys Chem A. 2014 Oct 16;118(41):9720-6. doi: 10.1021/jp507057r. Epub 2014 Oct 7.
A physically motivated model is put forward to estimate impact sensitivity of nitro compounds on the basis of the relationship h(50) ∝ k(pr)(-4) between drop weight impact test data h(50) and rate constant k(pr) for the propagation of the decomposition. An approximate expression involving two adjustable parameters is introduced to estimate k(pr) from molecular structure. As a result, using only a hand-held calculator, ln(h(50)) values are estimated with a good reliability (R(2) ≃ 0.8) compared to previous schemes. These results support the underlying assumption that sensitivity primarily depends on the ability of reacting species to propagate the decomposition before the released energy dissipates away.
基于落锤冲击试验数据h(50)与分解传播速率常数k(pr)之间的关系h(50) ∝ k(pr)(-4)，提出了一个基于物理原理的模型来估算硝基化合物的冲击感度。引入了一个包含两个可调参数的近似表达式，以便从分子结构估算k(pr)。结果表明，与先前的方案相比，仅使用手持计算器就能以良好的可靠性（R(2) ≃ 0.8）估算ln(h(50))值。这些结果支持了一个基本假设，即感度主要取决于反应物种在释放的能量消散之前传播分解的能力。
