Effects of concentration and temperature on mechanical properties of TATB/PCTFE PBX by molecular dynamics simulation

In order to explore effects of polymer concentration and temperature on mechanical properties of polymer bonded explosive (PBX), molecular dynamics method and compass force field were adopted to simulate 1,3,5-triamino-2,4,6- trinitrobenzene (TATB) coated with polychlorotrifluoroethylene, TATB/PCTFE PBX. The mechanical properties, i.e. elastic coefficients, tensile modulus, bulk modulus, shear modulus and poisson's ratio, and binding energy of PBX were obtained. It was found that to a certain extent with the increase of polymer concentration or temperature, the elastic coefficients and moduli were decreased, to show the rigidity of PBX reduction and its elasticity enhancement. The results also show that binding energies between TATB and polymer were increased with the enhancement of polymer concentration, but decreased with the temperature enhancement gradually.