ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole

Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects

“…These reaction pathways are consistent with the decomposition mechanisms of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) and 1-methyl-2,4,5-trinitroimidazole (MTNI), which are diazole nitrogen-rich energetic compounds like 2,4-DNI. 33,34 The main intermediates during the thermal decomposition of the four systems are NO 2 , NO, and CO. Among them, NO 2 as the main intermediate product has the largest number in the early decomposition stage.…”

Experimental study and simulation of the reaction mechanism of Al–PTFE mechanically activated energetic composites

“…Based on the Reaxff 6.0 force field, 25–28 an amorphous cell containing a PTFE with polymerization degree of 100 was constructed. The target density was set to 2.2 g cm −3 , and the temperatures were set to 2000 K and 3000 K, respectively.…”

Bionic inspired multifunctional modular energetic materials: an exploration of new generation of application-oriented energetic materials

“…In the isomerization reaction R-NO 2 4 R-O-NO, the bond dissociation energy of O-NO bond is only 99.2 kJ mol −1 , which is much lower than the conjugated C-NO 2 bond of 286.2 kJ mol −1 (calculated using the Gaussian 16 program 65 at the CBS-QB3 level) and makes NO become the major product instead of NO 2 . [58][59][60] Followed by another reaction 2NO 4 N 2 O + O, a large amount of N 2 O is formed in this way. 61,62 The existence of oxidized N 2 O accelerates the decomposition of oxetane and releases masses of CO, CO 2 , N 2 and H 2 O.…”