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Elicit Short Summary:

This study investigates the low shock sensitivity mechanism of TKX-50, a new generation high-energy explosive. Using advanced computational methods, the researchers discovered an unconventional reaction pathway under shock conditions, where the rate-controlling step is the dissociation of the hydroxyl radical from the anion ring, followed by ring rupture and production of H2O and N2 (Yang et al.). This process has a high energy barrier of 51.9 kcal mol-1, significantly higher than the 35.4 kcal mol-1 barrier for thermal decomposition. The authors suggest that shock compression suppresses the anion ring opening observed in thermal decomposition due to steric hindrance. Additionally, the dominant N2 generation pathway under shock releases less energy than pyrolysis, further explaining TKX-50's low shock sensitivity. These findings provide crucial insights into the different reaction mechanisms of TKX-50 under thermal and shock conditions, contributing to the understanding and application of tetrazole anionic energetic salts (Yang et al.).