ArticleJournal of molecular modeling2022
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF.
Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Molecular dynamics study of composition-dependent intermolecular interactions and trigger-bond stability in DNTF/HMX melt-cast explosive mixtures.Journal of molecular modeling · 2026Article
- Quantum chemical study on the weak intermolecular interaction between 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) and microcrystalline wax.Journal of molecular modeling · 2025Article
- 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
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In order to understand the thermal decomposition characteristics of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF), the thermal decomposition reaction of DNTF at 300-4000 K temperature programmed and constant temperatures of 2000 K, 2500 K, 3000 K, 3500 K, and 4000 K was simulated by ab initio computational molecular dynamics method. The thermal decomposition mechanism of DNTF at different temperatures was analyzed from the aspects of product evolution, cluster, potential energy curve, and reaction path. The analysis of products shows that the initial small molecular products are NO, NO
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