X-ray photoelectron study of electronic structure, ultraviolet, and isothermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene

Sharma, J.; Garrett, W. L.; Owens, Frank J.; Vogel, V. L.

doi:10.1021/j100206a034

Cited by 102 publications

(72 citation statements)

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“…In every case, the same mechanistic rate-controlling bond rupture found in the ambient pressure decomposition process for each compound, proved to be a significant ratecontrolling mechanistic feature observed in rapid deflagration [8,14], high-pressure combustion [14][15][16], and thermal explosion events [3,14]. Furthermore, it is detected as being a significant contributing mechanistic feature in impact or shock explosive initiation sensitivity [12,[17][18][19][20][21][22][23]. Identification of the pathway directing initial bond rupture, of the subsequent rate-controlling bond rupture, and of the resultant product composition formed during the thermochemical decomposition processes are critical for obtaining energetic compounds with improved thermochemical and initiation sensitivity properties.…”

Section: Introductionmentioning

confidence: 99%

Liquid state thermochemical decomposition of neat 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) and its DNNC-d2, DNNC-d4, DNNC-d6 structural isotopomers: Mechanistic entrance into the DNNC molecule

2007

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Section: Introductionmentioning

confidence: 99%

Liquid state thermochemical decomposition of neat 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) and its DNNC-d2, DNNC-d4, DNNC-d6 structural isotopomers: Mechanistic entrance into the DNNC molecule

2007

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“…We focused only on one mechanism among all possible decomposition pathways, that is the C-NO 2 rupture since it is the most supported initial stage of chemistry [1,128,129]. Although cyclization reactions of TATB that produce furazans and furoxans were suggested to be lower activation energy processes [34,130], which may compete with simple C-NO 2 bond scission at ambient conditions, they can be overstepped by the rapid, large temperature rise during shock and impact stimulation [131].…”

Section: Shear-induced Decomposition In Fox-7 and Tatbmentioning

confidence: 99%

Modeling Defect-Induced Phenomena

Kuklja

Rashkeev

2009

Static Compression of Energetic Materials

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Elucidation of dissociation mechanisms, energy localization, and transfer phenomena in the course of explosive decomposition of energetic materials (EMs) are central for understanding, controlling, and enhancing the performance of these materials as fuels, propellants, and explosives. Quality of energetic materials is often judged using two main parameters: sensitivity to detonation and its performance. Low sensitivity is desired to make the material relatively stable to external stimuli, i.e., controllable and able of triggering rapid dissociation only when needed and not accidentally. Performance, on the other hand, is to be high to provide larger heat of the explosive reaction. These parameters do not necessarily correlate with each other and depend on many variables such as molecular and crystalline structures, history of samples, the particle size, crystal hardness and orientation, external stimuli, aging, storage conditions, and others. Mechanisms governing performance are fairly well understood whereas mechanisms of sensitivity are poorly known and need to be much more extensively studied. It is widely accepted though that the thermal decomposition reactions of the materials play a significant role in their sensitivity to mechanical stimuli and their explosive properties [1].The decomposition of energetic materials can be initiated with a mechanical impact, thermal heating, a shock wave, or a spark. Such events in solids generate molecules in highly excited vibronic and/or electronic states. Clearly, the decomposition of solid explosives under shock, spark, laser, or plasma ignition must include contributions from both ground and excited electronic states. Excitation in the UV can markedly reduce the power requirements for detonation of some secondary explosives. Therefore, establishing the initial steps of high explosive (HE) decomposition is an important goal to pursue. Decomposition triggered by excited electronic states seems appealing because electronic excitation of the system to an unstable potential energy surface can result in rapid dissociation of a molecule and consequent chain reaction.

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“…When the core spectra of TATB, DATB and picramide are mapped, in all cases the nitrogen and the oxygen of the nitro group show multiple structure [19]. The nitro-nitrogen in TATB shows a satellite of one third intensity at 2.8 eV away on the high binding energy side, as shown in Figure 4a of [lJ.…”

Section: Shake-up Spectra Of Explosivesmentioning

confidence: 98%

Fundamentals of X-ray Photoelectron Spectroscopy(XPS) and Its Applications to Explosives and Propellants

Sharma

Beard

1990

Chemistry and Physics of Energetic Materials

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X-ray photoelectron study of electronic structure, ultraviolet, and isothermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene

Cited by 102 publications

References 0 publications

Liquid state thermochemical decomposition of neat 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) and its DNNC-d2, DNNC-d4, DNNC-d6 structural isotopomers: Mechanistic entrance into the DNNC molecule

Liquid state thermochemical decomposition of neat 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) and its DNNC-d2, DNNC-d4, DNNC-d6 structural isotopomers: Mechanistic entrance into the DNNC molecule

Modeling Defect-Induced Phenomena

Fundamentals of X-ray Photoelectron Spectroscopy(XPS) and Its Applications to Explosives and Propellants

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