چکیده (انگلیسی):

To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field at different temperatures (195 K, 245 K, 295 K, 345 K, 395 K, 445 K). The results show that with the increasing of temperature, the mechanical properties (tensile modulus, shear modulus, bulk modulus and Cauchy pressure) of JOB-9003 explosive decrease gradually, which indicates that the rigidity and hardness of the explosive becomes worse, while the toughness and plastic property becomes better and it agrees with theoretical analysis result, thus illustrating that MD simulation can be used to predict the mechanical properties of JOB-9003 explosive. The results of binding energy show that the binding energy decreases with the increasing of temperature, thus indicating that the stability of explosive becomes worse. In other words, the increasing of temperature has a negative effect on mechanical properties and binding energy of JOB-9003 explosive. This paper could provide some theoretical references and technological support for the comprehensive assessment of mechanical properties and stability of explosives.