ArticleJournal of molecular modeling2026
DFT studies on the anti-static and decomposition mechanisms of high energy materials in the charged and damp environment: a case study of RDX, HMX, TNAZ and TATB.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextHigh-energy materials are susceptible to decomposition and detonation under electrostatic stimulus, leading to severe accidents. To address this safety concern, the antistatic and decomposition mechanisms of high-energy materials under charged and humid conditions were investigated theoretically, with RDX, HMX, TNAZ, and TATB as model compounds. The results demonstrate that all four compounds possess large band gaps, resulting in low electrical conductivity and, consequently, low electrostatic sensitivity. The four compounds exhibit different tolerances to positive and negative charges: TNAZ exhibits greater tolerance to negative charges than to positive charges, whereas RDX and HMX exhibit poor tolerance to both negative and positive charges. The initial decomposition pathway involves cleavage of the N-NO
methodsAll of the calculations on the structures were carried out using the Gaussian 09 software at the M06-2X/6-311 + G(d,p) level. In addition, further calculations on the Fukui function were performed using the DMOL
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