Molecular dynamics simulations have been performed to investigate well-known energetic material cyelotrimethylene trinitramine （RDX） crystal, 3-azidomethyl-3-methyloxetane （AMMO） and RDX/AMMO propellant. The results show that the binding energies on different crystalline surface of RDX changes in the order of （010）〉（100）〉 （001）. The interactions between RDX and AMMO have been analyzed by means of pair correlation functions. The mechanical properties of RDX/AMMO propellant, i.e. elastic coefficients, modulus, Cauchy pressure, and Poisson＇s ratio, etc., have been obtained. It is found that mechanical properties are effectively improved by adding some amounts of AMMO polymers, and the overall effect of AMMO on three crystalline surfaces of RDX changes in the order of （100）〉（010）〉（001）. The energetic properties of RDX/AMMO propellant have also been calculated and the results show that compared with the pure RDX crystal, the standard theoretical specific impulse of RDX/AMMO propellant decrease, but they are still superior to those of double base propellant.
