Molecular Dynamics Study on the Decomposition of IHEM-1 under Impact Loading: Comparison with Traditional Energetic Materials

S Wu and XF Liang and JQ Wang and SY Feng and ZJ Lu and LC Bai, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 6451-6458 (2025).

DOI: 10.1021/acs.jpca.5c02241

IHEM-1 is a type of novel insensitive high-energy molecule that is crucial for offering high energy density while minimizing sensitivity. Currently, a thorough understanding of its physicochemical properties under extreme impact conditions has rarely been reported, raising a significant challenge for its wide applications. In this study, the impact responses and decomposition behaviors of IHEM-1 are investigated by using molecular dynamics simulations. Unlike conventional high explosives such as CL-20, HMX, TATB, and TNT, the decomposition of IHEM-1 is driven by the cleavage of its N-OH bond, rather than the typical X-NO2 bond. This distinct "trigger bond" initiates the formation of H2O as the primary product, which leads to water production under varying impact velocities. Interestingly, the correlation between the gas production and detonation performance suggests that k gas can serve as a reliable predictor of detonation characteristics (D v and P). These findings provide insights into the decomposition mechanisms of IHEM-1 and offer valuable guidance for designing safer high-energy-density materials.

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