Molecular dynamics study on the effect of temperature on the properties of TATB and PBX

In order to study the effect of temperature on the properties of PBX explosive, three models of TATB pure crystal, JB-9014 coated and mixed structure were established by using material studio (MS) software. Molecular dynamics calculations were carried out at different temperatures (255k, 275k, 295k, 315K, 335k and 355k) using compass II force field. The initiation bond length, bonding diatomic energy, cohesive energy density and mechanical properties of different structures were obtained and compared. The results show that compared with TATB pure crystal, the two PBX structures have less change in the initiation bond length, and the density of bonding diatomic energy and cohesive energy is significantly reduced, and the sensitivity is higher. The results of mechanical properties show that the two PBX structures have less rigidity, stronger elasticity and better ductility compared with TATB pure crystal, which is conducive to the processing and transportation of explosives. In addition, with the increase of temperature, the sensitivity of the two PBX structures increases, the stability becomes worse, and the influence on the mechanical properties tends to be complex.