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Exploring the thermal decomposition and detonation mechanisms of 2,4-dinitroanisole by TG-FTIR-MS and molecular simulations.

ABSTRACT: 2,4-dinitroanisole (DNAN), an insensitive explosive, has replaced trinitrotoluene (TNT) in many melt-cast explosives to improve the safety of ammunition and becomes a promising material to desensitize novel explosives of high sensitivity. Here, we combine thermogravimetric-Fourier transform infrared spectrometry-Mass spectrometry (TG-FTIR-MS), density functional theory (DFT), and ReaxFF molecular dynamics (MD) to investigate its thermal decomposition and detonation mechanisms. As revealed by TG-FTIR-MS, the thermal decomposition of DNAN starts at ca. 453 K when highly active NO₂ is produced and quickly converted to NO resulting in the formation of a large amount of Ph(OH)(OH₂)OCH₃⁺. DFT calculations show that the activation energy of DNAN is higher than that of TNT due to the lack of α-H. Further steps in both thermal decomposition and detonation reactions of the DNAN are dominated by bimolecular O-transfers. ReaxFF MD indicates that DNAN has a lower heat of explosion than TNT, in accordance with the observation that the activation energies of polynitroaromatic explosives are inversely proportional to their heat of explosion. The inactive -OCH₃ group and less nitro groups also render DNAN higher thermal stability than TNT.

SUBMITTER: Yang N

PROVIDER: S-EPMC11003239 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature

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Exploring the thermal decomposition and detonation mechanisms of 2,4-dinitroanisole by TG-FTIR-MS and molecular simulations.

Yang Nian N Wu Tianlong T Bao Xiaofang X Ma Teng T Huang Yinsheng Y Liu Dabin D Gong Xuedong X Wang Yan A YA Xu Sen S Zhou Baojing B

RSC advances 20240409 16

2,4-dinitroanisole (DNAN), an insensitive explosive, has replaced trinitrotoluene (TNT) in many melt-cast explosives to improve the safety of ammunition and becomes a promising material to desensitize novel explosives of high sensitivity. Here, we combine thermogravimetric-Fourier transform infrared spectrometry-Mass spectrometry (TG-FTIR-MS), density functional theory (DFT), and ReaxFF molecular dynamics (MD) to investigate its thermal decomposition and detonation mechanisms. As revealed by TG- ...[more]

PMID: 38595715

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Project description:In the times of Covid-19, face masks are considered to be the main source of protection against the virus that reduces its spread. These masks are classified as single-use medical products with a very short service life, estimated at few days, hence millions of contaminated masks are generated daily in the form of hazardous materials, what requires to develop a safe method to dispose of them, especially since some of them are loaded with viruses. 3-ply face masks (3PFM) represent the major fraction of this waste and are composed mainly from polypropylene and melt blown filter with high content of volatile substances (96.6 wt.%), what makes pyrolysis treatment an emerging technology that could be used to dispose of face masks and convert them into energy products. In this context, this work aims to study pyrolysis kinetic behaviour and TG-FTIR-GC-MS analysis of 3PFM. The research started with analysis of 3PFM using elemental analysis, proximate analysis, and compositional analyses. Afterwards, TG-FTIR system was used to study the thermal and chemical decomposition of 3PFM analyzed at different heating rates: 5, 10, 15, 20, 25, and 30 °C/min. The GC/MS system was used to observe the synthesized volatile products at the maximum decomposition temperatures. After that, isoconversional methods, the advanced nonlinear integral isoconversional method, and the iterative linear integral isoconversional method were used to determine the activation energies of mask pyrolysis, while the distributed activation energy model and the independent parallel reactions kinetic model were used to fit TGA and DTG curves with deviations below <1. The TGA-DTG results showed that 3PFM can decompose in three different periods with a total weight loss of 95 % and maximum decomposition in the range 405-510 °C, while the FTIR spectra and GC-MS analysis exhibited that - C-H (aromatic and aliphatic) and 2,4-Dimethyl-1-heptene (28-43 % based on heating rate) represented the major compounds in the released volatile components. Finally, Vyazovkin and the iterative linear integral isoconversional methods gave activation energies almost similar to that obtained by the KAS isoconversional method.

Dataset Information

Exploring the thermal decomposition and detonation mechanisms of 2,4-dinitroanisole by TG-FTIR-MS and molecular simulations.

Publications

Exploring the thermal decomposition and detonation mechanisms of 2,4-dinitroanisole by TG-FTIR-MS and molecular simulations.

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