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Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2, 4, 6-triamino-1, 3, 5-triazine-1, 3, 5-trioxide (MTO) and 2, 4, 6-trinitro-1, 3, 5-triazine-1, 3, 5-trioxide (MTO3N), promising green energetic materials
(Royal Society of Chemistry, 2015)
Klapötke and co-workers recently designed two new materials, 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), envisioned as candidates for green high-energy ...
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1, 3, 4, 6-Tetranitrooctahydroimidazo-[4, 5-d] imidazole] from Quantum Molecular Dynamics Simulations
(American Chemical Society, 2015)
We investigated the initial chemical reactions of BCHMX [cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used density functional theory molecular dynamics simulations (DFT-MD) ...