Formula Designed For Petn Base Polymer Bonded Explosive (pbx) Theoretical Studies

Pentaerythrol Tetrainitrate (TaiAn, Petn) is a very powerful explosive with excellent explosion property, and also a principal dynamite of polymer bonded explosives (PBX) .The Self-Consistent-Field Molecular Orbital (SCF-MO)PM3, AM1 methods in quantum chemistry and molecular mechanics (MM) Pcff,Compass force field, etc, have been applied to simulating calculation on the mixed system of typical explosive (PETN) and a series of polymers(PVDF, PCTFE, PTFE, PPFP, PS, PAN, PVA, etc.). A great deal of parameters of structures and properties including combination energies for supermolecules were obtained using full geometry optimization on the basis of atomic cluster matching size model. It is suggested that the combination energies between a series of polymers and explosives can be calculated by using "component or group adding principle". It is found that there are good linear relations between combination energies calculated by different MM force fields, MO methods, and between MM force fields and MO methods. To pioneer a new way for the design of polymer-bonded explosive (PBX) formulation, we suggested that the relative values of combination energies can be considered as a theoretical criterionA study on intermolecular interaction not only provides important information design of mixed explosives, but also plays a promotive role in the development of energetic materials.