Computational study of structure and performance of four constituents HMX-based composite material

To investigate the effects of different constituents on the structure and performance of a base explosive, molecular dynamics (MD) simulations have been carried out to study the four constituents HMX-based polymer-bonded explosive (PBX), in which the other three constituents are Nitrocellulose (NC), F2311 (binder), and paraffin (desensitizer), respectively. When the constituents are added to the base explosive, the elasticity, ductibility, and tenacity of the PBX is increased and its mechanical property is improved. Similar simulations have been done on two-constitutes systems HMX/NC, HMX/F2311, and HMX/paraffin and it is found the flexible binder NC and F2311 is the main cause of an increase in the elastic properties of PBX. There are strong interactions between NC and HMX and it has been analyzed by means of pair correlation functions. The detonation heat and velocity of the PBX has been calculated according to theoretical formulas and the results show that the detonation heat and velocity of PBX are decreased compared with the base explosive. In addition, the simulated and calculated results also demonstrate that the complicated effects of each constituent should be taken into account in the composite design of PBX.