Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB)

Huang, Xiaona; Guo, Feng; Yao, Kuiguang; Lu, Zhipeng; Ma, Yu; Wen, Yushi; Dai, Xiaogan; Li, Ming; Long, Xinping

doi:10.1039/c9cp06208d

Cited by 21 publications

(11 citation statements)

References 60 publications

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“…However, even in traditional powder processing without modification of interfacial energy, TATB forms triclinic crystals composed of lamellar structures that tend to orient themselves parallel to the (002) basal planes. 108 The relatively strong hydrogen bonds that form between TATB molecules in each layer, 107 along with the significant anisotropy of the triclinic crystal system, 105 would likely preclude the ability to substantially alter orientation via surface energy modification alone due to the pre-existing preference for strong texturing.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, organic explosives with similar strongly polar or reactive families of crystal planes could be potential candidates for tailoring texture to achieve desired detonation characteristics. While there has been limited study of vapor-deposited TATB, its crystal structure is significantly anisotropic, − suggesting that it may be susceptible to similar orientation effects as PETN. However, even in traditional powder processing without modification of interfacial energy, TATB forms triclinic crystals composed of lamellar structures that tend to orient themselves parallel to the (002) basal planes .…”

Section: Results and Discussionmentioning

confidence: 99%

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Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Forrest

Knepper

Brumbach

et al. 2020

ACS Appl. Mater. Interfaces

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Physical vapor deposition of organic explosives enables growth of polycrystalline films with a unique microstructure and morphology compared to the bulk material. This study demonstrates the ability to control crystal orientation and porosity in pentaerythritol tetranitrate films by varying the interfacial energy between the substrate and the vapor-deposited explosive. Variation in density, porosity, surface roughness, and optical properties is achieved in the explosive film, with significant implications for initiation sensitivity and detonation performance of the explosive material. Various surface science techniques, including angleresolved X-ray photoelectron spectroscopy and multiliquid contact angle analysis, are utilized to characterize interfacial characteristics between the substrate and explosive film. Optical microscopy and scanning electron microscopy of pentaerythritol tetranitrate surfaces and fracture cross sections illustrate the difference in morphology evolution and the microstructure achieved through surface energy modification. X-ray diffraction studies with the Tilt-A-Whirl three-dimensional pole figure rendering and texture analysis software suite reveal that high surface energy substrates result in a preferred (110) out-of-plane orientation of pentaerythritol tetranitrate crystallites and denser films. Low surface energy substrates create more randomly textured pentaerythritol tetranitrate and lead to nanoscale porosity and lower density films. This work furthers the scientific basis for interfacial engineering of polycrystalline organic explosive films through control of surface energy, enabling future study of dynamic and reactive detonative phenomena at the microscale. Results of this study also have potential applications to active pharmaceutical ingredients, stimuli-responsive polymer films, organic thin film transistors, and other areas.

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Section: Resultsmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Forrest

Knepper

Brumbach

et al. 2020

ACS Appl. Mater. Interfaces

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“…53,54 In addition to the above said possible probabilities, breaking of hydrogen bonds is also possible at shocked conditions which may appear at shocked conditions so that it leads to the structural phase transitions and mixed phased crystals. 55,56 It could be noted that, at this stage, no complete crystallographic phase transition is observed.…”

Section: ■ Experimental Sectionmentioning

confidence: 88%

Shock Wave Induced Crystallographic Structural Phase Transitions (Tri-states) of l-Threonine Crystal

Sivakumar

Sudalai

Dhas³

et al. 2021

J. Phys. Chem. C

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In the present framework, a series of shock-wave impact studies have been conducted and demonstrated showcasing the structural stability of an l-threonine crystal and subjecting it to different numbers of shock pulses, i.e., one to eight pulses. X-ray diffractometry and scanning electron microscopy have been employed for the crystal to monitor the structural and surface morphological properties at shocked conditions. Surprisingly, the test sample undergoes a few phase transitions with respect to the number of shock pulses such that the transition takes place from P212121 to P21 at the 3rd shock. Dramatically, P21 undergoes complete transition of amorphization at the 5th shock, and more interestingly, P21 reappears at the 6th shocked condition. The phase transition of P21 to P212121 is observed at the 8th shocked condition. In addition to that, the occurred surface morphological changes have been analyzed by the scanning electron microscopic technique, and we have found significant morphological changes with respect to the number of shock pulses. To the best of our knowledge, the above-mentioned phase transitions of three different types have never been observed and reported for l-threonine at shocked conditions. These findings indicate that even mild shock waves are sufficient to enforce amorphization and surface defects on the test crystal.

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“…Due to the short reaction time for hydrogen transfer [39] and capture the O atom from NO 2 , [40] the OH fragment is found to be the main reaction pathway for the initial decomposition, which is in agreement with the formation of HO in Huang's work. [41] Then, OH fragment collides with the H atoms of the other TATB…”

Section: Decomposition Processmentioning

confidence: 99%

Atomistic Insight into Thermal Decomposition of 1,3,5‐Triamino‐2,4,6‐trinitrobenzene Nanoparticles According to the ReaxFF Molecular Dynamics Method

2022

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As a widely used wood explosive, 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and its nanoparticles are insensitive due to the graphene-like structure. In this paper, the decomposition processes of TATB and its nanospheres with different radius (30, 40, 50, 60, and 70 Å) at 2000 K and 3000 K are calculated by the reactive molecular dynamic simulations. The initial reactions and the evolution of clusters (whose molecular weight is larger than TATB) are analyzed. The results show that there are four major distinctive channels for the initial decomposition of 30 Å nano-TATB system: (1) the formation of HO fragment; (2) the C-NO 2 bond breaking to form NO 2 ; (3) conversion of nitro to nitroso; (4) hydrogen transfer. For the main production gases, the amount of CO 2 , N 2 and H 2 O will increase with the increase of temperature and the amount of H 2 O at 3000 K is obviously more than that at 2000 K accordingly to conventional TATB. This demonstrates that high temperature is beneficial to the pyrolysis of conventional TATB. In contrast to the results of TATB, the total amount of gas molecules of nanoparticles decreases, indicating that high temperature is not conducive to the pyrolysis reaction of nano-TATB. The results shed light on the complicated interplay between morphological evolution and external conditions. It provides insights into the thermal decomposition mechanism of TATB and its nanoparticles at the atomic level.

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Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB)

Abstract: Anisotropic shock sensitivity in TATB is interpreted from its anisotropic structure and physicochemical responses during shock loading.

Cited by 21 publications

References 60 publications

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Shock Wave Induced Crystallographic Structural Phase Transitions (Tri-states) of l-Threonine Crystal

Atomistic Insight into Thermal Decomposition of 1,3,5‐Triamino‐2,4,6‐trinitrobenzene Nanoparticles According to the ReaxFF Molecular Dynamics Method

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