ArticleACS omega2021
Molecular Dynamics Simulations of the Thermal Decomposition of 3,4-Bis(3-nitrofurazan-4-yl)furoxan.
Article in ACS omega, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- The influence of temperature and pressure on the self-diffusion characteristics and mechanical sensitivity of DNTF: a molecular dynamics study.Journal of molecular modeling · 2025Article
- Investigating the impact of two representative nitro explosives on the thermal decomposition mechanism of DNTF through ab initio molecular dynamics.Journal of molecular modeling · 2024Article
- Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF.Journal of molecular modeling · 2022Article
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Authors and funding
7 authors.
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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
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