The role of detonation condensates on the performance of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) detonation

Christenson, Joel G.; Fried, Laurence E.; Bastea, Sorin; Nielsen, Michael H.; Willey, Trevor M.; Bagge‐Hansen, Michael

doi:10.1063/5.0091799

Cited by 4 publications

(2 citation statements)

References 65 publications

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“…In this section, we discuss how the spectral fingerprints developed in the previous section are used to interpret and extract the chemical compositions of carbon nitrides from experimental K-edge spectra. We focus on the detonation product of triaminotrinitrobenzene (TATB)-based high explosives, which has been shown to primarily be amorphous carbon , with incorporated nitrogen . The black lines shown in parts (a) and (b) of Figure present experimental spectra for carbon and nitrogen, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…We focus on the detonation product of triaminotrinitrobenzene (TATB)-based high explosives, which has been shown to primarily be amorphous carbon 56,57 with incorporated nitrogen. 58 The black lines shown in parts (a) and (b) of Figure 9 present experimental spectra for carbon and nitrogen, respectively. For guidance, we also include dashed lines that indicate the main spectral features, which are located at 285.5, 289, 292.1, and 305 eV for carbon, and at 398.4, 399.5, 401.1, and 406.8 eV for nitrogen.…”

Section: Exploration Of Local Atomic Structuresmentioning

confidence: 99%

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Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Jeong,

Sun,

Calegari Andrade

et al. 2024

Chem. Mater.

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Precise determination of atomic structural information in functional materials holds transformative potential and broad implications for emerging technologies. Spectroscopic techniques, such as X-ray absorption near-edge structure (XANES), have been widely used for material characterization; however, extracting chemical information from experimental probes remains a significant challenge, particularly for disordered materials. We present an integrated approach that combines atomic simulations, data-driven techniques, and experimental measurements to investigate chemical speciation of amorphous carbon nitride systems as a case study. We discuss the development of machine learning potentials that can efficiently explore the vast configuration space of amorphous carbon nitrides. By employing statistical methods, this structural database enables the elucidation of the most representative local structures and how they evolve with chemical compositions and density. Density functional theory simulations are used to establish a correlation between the local structure and spectroscopic signatures, which then serve as the basis for interpreting and extracting chemical content from experimental data. Although our framework is specifically demonstrated for XANES and carbon nitrides, the approach described herein is readily adaptable as applied to other experimental characterization probes and materials classes.

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Section: Resultsmentioning

confidence: 99%

Section: Exploration Of Local Atomic Structuresmentioning

confidence: 99%

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Jeong,

Sun,

Calegari Andrade

et al. 2024

Chem. Mater.

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Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon

Steele,

Bastea,

Kuo

2023

Sci Rep

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Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties, which are strongly dependent on its structure, density and impurities. Using ab initio molecular dynamics simulations we show that the sp2/sp3 content and underlying structural order of a-C produced via liquid quenching evolve at high temperatures and pressures on sub-nanosecond timescales. Graphite-like densities ($$\lesssim$$ ≲ 2.7 g/cc) favor the formation of layered arrangements characterized by sp2 disordered bonding resembling recently synthesized monolayer amorphous carbon (MAC), while at diamond-like densities ($$\gtrsim$$ ≳ 3.3 g/cc) the resulting structures are dominated by disordered tetrahedral sp3 hybridization typical of diamond-like amorphous carbon (DLC). At intermediate densities the system is a highly compressible mixture of coexisting sp2 and sp3 regions that continue to segregate over 10’s of picoseconds. The addition of nitrogen (20.3%) (a-CN) generates major system features similar with those of a-C, but has the unexpected effect of reinforcing the thermodynamically disfavored carbon structural motifs at low and high densities, while inhibiting phase separation in the intermediate region. At the same time, no nitrogen elimination from the carbon framework is observed above $$\simeq$$ ≃ 2.8 g/cc, suggesting that nitrogen impurities are likely to remain embedded in the carbon structures during fast temperature quenches at high pressures.

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Effect of mixed carbon phase state on detonation parameters and reaction zone of explosives under extreme condition

Liu,

Duan,

Cao

et al. 2024

Journal of Applied Physics

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A precise description of the thermodynamic states of gaseous and solid detonation products is essential when using thermodynamic calculations to determine the detonation performance and destructive power of explosives. For high oxygen-lean explosives (the oxygen contained in explosives is insufficient to completely oxidize combustible elements and excess solid carbon will be generated in the detonation products), the phase state of solid carbon product affects the Chapman–Jouguet (CJ) detonation performance parameters, reaction zone, and energy release process. However, the recovery of detonation products demonstrates that the actual detonation carbon product is primarily a mixed state of diamond/graphite stack, as opposed to the existing thermodynamic codes, which essentially treat detonation carbon as single-phase carbon. To understand the thermodynamic effect of the mixed carbon phase state on the non-ideal detonation behavior, in this work, the matching relationship among the VINET equation of state parameters, thermodynamic potential parameters of the solid products of the equivalent system and the phase mixed system was constructed by using the nonlinear fitting method. The relationship between the carbon phase composition at the CJ point and the explosive composition structure was researched. Investigations were conducted into how the mixed carbon phase affected the volume and content of gas products as well as the composition at CJ points. Diamond formation in products is good for enhancing explosive's working capacity. Based on mixed-state potential parameters, the correlation mechanism between the mixed carbon phase and the chemical reaction zone was investigated, and it was found that intramolecular carbon/intermolecular carbon and more detonation graphite/diamond products all would lead to the extension of the reaction zone.

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The role of detonation condensates on the performance of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) detonation

Cited by 4 publications

References 65 publications

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon

Effect of mixed carbon phase state on detonation parameters and reaction zone of explosives under extreme condition

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