Molecular Dynamics Simulation on Mechanical Properties of TATB/PCTFE Composite Material

Molecular dynamics（MD）was performed to simulate and calculate the combination energy and static mechanical properties（i. e. elastic coefficient，modulus and poisson's ratio）of composite material，1，3，5-triamino-2，4，6-trinitrobenzene coated with polychlorotrifluoethylene（TATB / PCTFE）. It is found that the intermolecular interaction especially H-bond is quite strong. The results show that the elastic properties of Fluorine-Polymer Bonded Explosive（PBX）have changed much compared to those of pure TATB. Its tensile modulus，bulk modulus and shear modulus are reduced evidently. The rigidity of PBX is lowered while the elasticity is increased，which manifests the mechanical property of PBX is improved greatly.