Prediction of the Impact Sensitivity of Energetic Molecules Using Symmetry Adapted Perturbation Theory
Final rept. Oct 2009-Sep 2010
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE
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The intermolecular interaction energies of 1,1-diamino-2,2-dinitroethylene Fox-7, hexanitrobenzene HNB, 2,4,6- trinitrotoluene TNT, 1,3,5-trinitrobenzene TNB, 2,4,6-trinitroaniline TNA, 1,3-diamino-2,4,6-trinitrobenzene DATB, and 1,3,5-triamino-2,4,6-trinitrobenzene TATB have been computed using symmetry adapted perturbation theory. Using the experimental unit cells, energies of all symmetry unique dimers within the cells were determined and a simple correlation of the largest dimer interaction energy for each energetic with experimentally measured impact sensitivities was established. It was found that this approach properly predicted the experimental trend when the energetics were grouped into compounds of similar chemistry. Specifically, the method correctly predicts the experimental trend for the nitroaromatics HNB-TNB-TNT amongst themselves and the nitroanilines TNA-DATB-TATB amongst themselves. Based on these results, symmetry adapted perturbation theory appears to be a useful tool for the determination of impact sensitivities with no regard to experimental data other than the chemical class and orientation of the monomers in the unit cell.
- Physical Chemistry