Intermolecular Interaction Of High-energy Oxidizer And Binder

In this thesis, modern quantum chemistry (QM) theoretical methods have been employed to study the intermolecular interactions of Fox-7 with water, and those of BTTN, HMX, RDX, CL-20 with model compounds of polymer binders (AMMO, BAMO, HTPB, GAP, PEG, PET). Discussion of structures and binding energies of the complexes was presented. The change of binding energies with respect to the chain lengths of polymers was obtained. Linear relationship of binding energies from two different methods was established.1. Density functional method was applied to study Fox-7/H₂O dimer. Dimer 1 is the most stable, judged by binding energy and charge redistribution. The greatest corrected intermolecular interaction energy of dimer 1 was -29.36 kJ/mol. The intermolecular interaction is exothermic. It is energetically or thermodynamically favorable for Fox-7 to bind with H₂O and to form dimer 1 under room temperature.2. The intermolecular interactions of BTTN and CL-20 with PEG, HTPB, GAP, AMMO and BAMO were studied by semiempirieal molecular orbital theory PM3 method. Binding energies (absolute value) of BTTN with HTPB and AMMO increase as the molecular chain of polymers increasing, as well as CL-20 with GAP. Meanwhile, binding energies of BTTN with AMMO and BAMO are larger than those of BTTN with three other polymer binders; similarly, CL-20 with BAMO are larger than those of CL-20 with four other polymer binders.3. The supermolecular systems of HMX and RDX with PET, PEG, HTPB, GAP, AMMO and BAMO were studied by MO-PM3 and MM-UFF method (n=1,2,3,4), respectively. The relationship between binding energies from these two methods was analyzed. The binding energies for HMX/polymers from two different methods were somewhat linearly related, while there is no relationship of binding energies between PM3 and UFF methods for RDX/polymers.