Science and Technology of Energetic Materials

Vol.62, No.6 (2001)

Research paper

On the correlation between energy transfer rates and drop hammer sensitivities of some explosives
Mituso Koshi, Jemmy Widijaja, and Yoshihito Kuroki


Energy transfer rates between molecular vibration (vibron) and lattice vibration (phonon) of crystalline explosives were estimated on the basis of a simple master eqtution analysis. Ab - initio molecular orbital calculations were performed to construct vibrational energy level diagrams of explosives at the B3LYP / 6 - 31G(d) level of theory. By using these calculated vibrational frequencies, vibrational excitation rates were calculated with the assumption of a preferential energy transfer for resonant processes between vibrons and phonons. Resulting vibrational excitation rates of some explosives such as NQ, NTO, TNB, TNT, RDX, HMX, Tetryl, and PETN were compared with the drop hammer sensitivities. Beside of very crude assumption used in the model, correlation was found between excitation rates and impact sensitivities.

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