Abstract: The binding energies and mechanical properties of the interface layer constructed by hydroxy-terminated polybutadiene(HTPB) and different crystal faces (001, 011, 221) of Al at 250, 300, 350, 400, 450 K were simulated bymolecularmechanics (MM) andmolecular dynamics (MD)with COMPASS force field. The simulation results showed that the (011) surface had the greatest binding energy at 400 K. The order from superior to inferior of the mechanical properties is as follows: (011)>(221)>(001), and the higher the binding energy, the better the mechanical property.

Key words: Hydroxy-terminated polybutadiene, Molecular dynamics simulation, Mechanical property, Polymer