Molecular Dynamics Simulations of the Thermal Decomposition of 3,4-Bis(3-nitrofurazan-4-yl)furoxan

Abstract

When stimulated, for example, by a high temperature, the physical and chemical properties of energetic materials (EMs) may change, and, in turn, their overall performance is affected. Therefore, thermal stability is crucial for EMs, especially the thermal dynamic behavior. In the past decade, significant efforts have been made to study the thermal dynamic behavior of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF), one of the new high-energy-density materials (HEDMs). However, the thermal decomposition mechanism of DNTF is still not specific or comprehensive. In this study, the self-consistent-charge density-functional tight-binding method was combined with molecular dynamics (MD) simulations to reveal the differences in the thermal decomposition of DNTF under four heating conditions. The O–N (O) bond would fracture first during DNTF initial thermal decomposition at medium and low temperatures, thus triggering the cracking of the whole structure. At 2000 and 2500 K, NO 2 loss on outer ring I is the fastest initial thermal decomposition pathway, and it determines that the decomposition mechanism is different from that of a medium-low temperature. NO 2 is found to be the most active intermediate product; large molecular fragments, such as C 2 N 2 O, are found for the first time. Hopefully, these results could provide some insights into the decomposition mechanism of new HEDMs.

Thermal Chemistry and Decomposition Behaviors of Energetic Materials with Trimerizing Furoxan Skeleton

“…The decomposition pathways of furoxans are significant to the developments of furoxan based high energetic materials and a series of computational studies have been applied to investigate the decomposition or pyrolysis mechanism of energetic furoxan structures. [28][29][30][31][32] Recently, we fully reported our theoretical research on the decompositions of BTFT structure, including the initial unimolecular decomposition of BFTF from quantum mechanics calculations and ReaxFF molecular dynamics simulation. Our reactive molecular dynamics simulations showed that NO 2 would be the initial product and further theoretical research confirmed that the decomposition of BFTF starts from the nitro moieties in fluorodinitromethyl groups followed by furoxan ring openings.…”

Development of Reactive Force Field for DNTF and Molecular Dynamics Simulation of Reaction Mechanism under Shock Loading

“…For DNTF and other furazan compounds, the unpaired electrons of atoms in the furazan ring form a conjugated π bond, which elongates the N–O bond length. Additionally, the furoxan ring exhibits strong electrophilic behavior owing to the oxygen atom outside the ring, leading to further elongation of the N–O bond .…”

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

“…The decomposition pathways of furoxans are significant to the developments of furoxan based high energetic materials and a series of computational studies have been applied to investigate the decomposition or pyrolysis mechanism of energetic furoxan structures [33][34][35][36][37]. Recently, we fully reported our theoretical research on the decompositions of BTFT structure, including the initial unimolecular decomposition of BFTF from quantum mechanics calculations and ReaxFF molecular dynamics simulation.…”