Molecular dynamical (MD) simulations with the COMPASS force field were employed to investigate the influences of temperature (T), the concentration of F-2314 binder (W%), and crystal defects on the mechanical properties, binding energy (E-bind), and detonation properties of epsilon-CL-20(0 0 1)/F-2314 PBX (polymer bonded explosives). T was found to have some influences on the mechanical properties, and the PBX at 298 K was considered with better mechanical properties. By radial distribution function g(r) analysis the three types of hydrogen bonds, H center dot center dot center dot O, H center dot center dot center dot F, and H center dot center dot center dot Cl were predicted as the main interaction formats between F-2314 and epsilon-CL-20, and the strength of these interactions changed with temperature changing. The isotropic properties of the PBX increased with W% increasing, but each modulus and E-bind did not monotonously vary with W% increasing. The detonation properties of the PBX decreased with the increasing W%, and the PBX with 4.69% F-2314 was regarded with good detonation properties. The existence of crystal defects (vacancy or adulteration) might increase the elasticity but destabilize the system to some extent, and the mechanical properties of PBX were chiefly determined by the main body explosive. The above information was thought guidable for practical formulation design of PBX. (C) 2009 Elsevier B.V. All rights reserved.