Prediction of the Impact Sensitivity of Energetic Molecules Using Symmetry Adapted Perturbation Theory

Report No. ARL-TR-5550
Authors: DeCarlos E. Taylor
Date/Pages: May 2011; 26 pages
Abstract: 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.
Distribution: Approved for public release
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Last Update / Reviewed: May 1, 2011