Abstract:
Four sensitivity criteria of explosives, including the most likely transition method(the minimum energy gaps), the minimum bond orders, the weakest bond dissociation energies, Mulliken charges of nitro groups of X—NO2(X＝C, N or O), were reviewed.A new sensitivity criterion, named as "bonding & nonbonding coupling related molecular rigidity and flexibility" based on the global stability of an explosive, was proposed for the first time.The correlations between the impact sensitivities and the criteria of 11 typical explosives:1, 3, 5-trinitrobenzene(TNB), 2, 4, 6-trinitrotoluene(TNT), 1, 3, 3-trinitroazetidine(TNAZ), 1, 3, 5-trinitro-1, 3, 5-triazacyclohexane(RDX), 1, 3, 5-trinitro -2-oxo-1, 3, 5-triazacyclohexane(K6), 2, 4, 6, 8, 10, 12-hexanitro-2, 4, 6, 8, 10, 12-hexaazaisowurtzitane(CL-20), 2-picryl-1, 2, 3-triazole(PCTA), 4-nitro-22-picryl-1, 2, 3-triazole(NPCTA), (2, 6-diamino-3, 5-dinitropyrazine-1-oxide(LLM-105), 4, 6-dinitrobenzofuroxan(DNBF) and 5, 7-diamino-4, 6-dinitrobenzofuoxan(DADNBF) were compared. Results show that in the five kinds of sensitivity criteria, the correlation of the "bonding & nonbonding coupling related molecular rigidity and flexibility" evaluation method is the highest.The combination of these criteria can improve the ability to predict sensitivity.Strain energy is a form of the bonding & nonbonding coupling energy in explosive molecules, which not only can be used to measure the sensitivity of explosives, especially for the explosives without nitro group, at the same time also can be used to meaure the energy-stored level of an explosive and has important significance for the designs and evaluations of new explosives.
