Predicting Impact Sensitivities of Nitro Compounds on the Basis of a Semi-empirical Rate Constant

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 41; pp. 9720 - 9726
• Main Authors: Mathieu, Didier, Alaime, Thibaud
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 16-10-2014
• Subjects: Approximation; Dissipation; Drop weight tests; Estimates; Impact tests; Mathematical models; Nitro compounds; Rate constants
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp507057r

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.