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

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.