Effects of Temperature on Novel Molecular Perovskite Energetic Material (C6H14N2)[NH4(ClO4)3]: A Molecular Dynamics Simulation

Molecular dynamics (MD) simulations were performed on the energetic molecular perovskite (C₆H₁₄N₂)[NH₄(ClO₄)₃], with excellent detonation properties, thermal stability, and high specific impulse, which is a potential replacement for AP as the next generation propellants. The cohesive energy density, binding energy, pair correlation function, maximum bond length (L_max) of the N-H trigger bond, and mechanical properties of the (C₆H₁₄N₂)[NH₄(ClO₄)₃] were reported. The calculated cohesive energy density and binding energy decrease with increasing temperature, indicating a gradual decrease in the thermal stability with temperature. In addition, H···O hydrogen bonding interactions have been found based on the results of pairwise correlation functions. The maximum length (L_max) of the N-H trigger bond was calculated and used as a criterion to theoretically judge the impact sensitivity. The maximum bond length of the N-H trigger bond grows gradually with temperature; however, it does very slightly yet gradually above 373 K. This suggests that an increase in temperature leads to a higher impact sensitivity and lower thermal stability. However, this effect becomes less pronounced when the temperature surpasses 373 K. Moreover, the calculated mechanical data indicate that as the temperature rises, the material's stiffness, hardness, yield strength, and fracture strength all decrease. The material's ductility shows an upward trend with increasing temperature, reaching its peak at 373 K and subsequently declining as the temperature continues to rise.