1.School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China;2.North university of China, Shuozhou, Shuozhou 036000, China
In order to explore the variation rule of explosives′ sensitivity in the external electric field, the bond lengths, nitro charges, bond dissociation energies of the potential trigger linkages and the impact sensitivities, electrostatic spark sensitivities as well as shock initiation pressures of the 1,4-dinitroimidazole-N-oxide (1,4-DNIO) explosive were investigated by the B3LYP/6-311++G(2d,p) and M06-2X/6-311++G(2d,p) levels of theory. Results show that the N─NO2 bond is the most likely trigger linkage in the initiation reaction of explosive, followed by N→O, and finally the C─NO2 bond in the external electric fields and the absence of the electric fields. Under the external electric fields along the positive directions of the N→O and C─NO2 bond axes as well as the negative direction of the N─NO2 bond axis, the dissociation energies of the N→O and C─NO2 bonds are decreased, while those of N─NO2 bond are increased, leading to the increases of the H50 values and thus the decreases of the impact sensitivities. The opposite conclusion is drawn when the explosives are in the external electric fields with the reverse directions against the above cases. The changes in the bond lengths (ΔR), electron density values (Δρ), nitro charges (ΔQ), bond dissociation energy (ΔBDEs) of the trigger linkages and thoes in the impact sensitivities (ΔH50) show good linear relationships with
WANG Yong, REN Fu-de, CAO Duan-lin, et al. Theoretical Prediction of the Sensitivity of 1,4-Dinitroimidazole-N-oxide in the External Electric Fields[J]. Chinese Journal of Energetic Materials, 2020, 28(2):118-126. DOI:10.11943/CJEM2019082.