Bond dissociation energy and thermal stability of energetic materials

Bao, Guangqing; Abe, René Yo; Akutsu, Yasuhiro

doi:10.1007/s10973-020-10273-1

Cited by 22 publications

(6 citation statements)

References 15 publications

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“…Studies have indicated that the bond dissociation energy (EBDE) serves as a criterion for assessing the thermal stability of materials . In the case of energetic materials, lower EBDE values of pyrolysis initiation bonds correspond to reduced thermal stability and increased sensitivity . To investigate the influence of external electric fields on β-HMX’s thermal stability, the Dmol3 module is utilized to calculate changes in dissociation energy for trigger bonds N1–N3 (N1′–N3′) after applying electric fields in various directions, as presented in Table . , However, it is observed that both increases and decreases in bond dissociation energy occurred under external electric fields along the [100], [010], and [001] directions.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

Liu,

Zeng,

Liu

et al. 2024

J. Phys. Chem. A

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In order to investigate the impact of an external electric field on the sensitivity of β-HMX explosives, we employ first-principles calculations to determine the molecular structure, dipole moment, and electronic properties of both β-HMX crystals and individual β-HMX molecules under varying electric fields. When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main Q nitro (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. Among these directions, the [010] direction exhibits the highest sensitivity, which can be attributed to the significantly smaller effective mass along the [010] direction compared with the [001] and [100] directions. Moreover, the application of an external electric field along the Y direction of the coordinate system on individual β-HMX molecules reveals that the strong polarization effect induced by the electric field enhances the decomposition of the N1–N3 bonds. In addition, due to the periodic potential energy of β-HXM crystal, the polarization effect of β-HMX crystal caused by an external electric field is much smaller than that of a single β-HXM molecule.

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Section: Results and Discussionmentioning

confidence: 99%

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

Liu,

Zeng,

Liu

et al. 2024

J. Phys. Chem. A

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“…Fifth, eliminate molecules with a BDE < 300 kJ•mol −1 . BDE has a high correlation with thermal decomposition temperature, 35 making it a reliable indicator for characterizing molecular thermal stability. As a reference, the BDE of HNS, with a decomposition temperature of 318 °C, was calculated using the same method and found to be 293 kJ•mol −1 .…”

Section: Design and Generation Of Molecular Librarymentioning

confidence: 99%

From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening

Lu,

Hu,

Dong

et al. 2023

J. Phys. Chem. C

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In this paper, we investigate the utilization of highthroughput virtual screening (HTVS) to identify and develop novel heat-resistant high explosives (HRHEs) that possess a decomposition temperature exceeding 300 °C and a detonation velocity surpassing 8000 m•s −1 . To achieve this, we constructed a molecular library composed of pyrimidine as the parent ring and various five-membered heterocycles as guest rings connected by an amino bridge. The GFN-xTB method, an extended tight binding method, is employed to facilitate geometry optimization and vibrational analysis, thereby enabling the application of more precise and versatile quantum chemical calculation in the HTVS workflow. Our screening efforts resulted in the synthesis of three compounds that exhibited remarkable stability with decomposition temperatures exceeding 320 °C, suggesting their potential as HRHEs. Notably, compound K19-21 demonstrated a decomposition temperature of 324.6 °C and a detonation velocity of 8293 m• s −1 , surpassing both 2,2′,4,4′,6,6′-hexanitrostilbene (HNS) and 2,6-bis(picrylamino)-3,5-dinitropyridine (PYX) and rivaling l,3,5triamino-2,4,6-trinitrobenzene (TATB). These results support the efficacy of our molecular library design concepts and screening workflow. Overall, our study underscores the importance and potential of HTVS in accelerating the discovery of new materials possessing the desired properties, especially in the field of energetic materials.

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“…It is obvious that the high thermal stability of explosives can be attributed to increased interaction between molecules and planar accumulation of crystal configurations. [10][11][12][13] In traditional energetic materials, such as 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), etc., the thermal decomposition temperature is above 200 1C, with TATB having a particularly high thermal decomposition temperature of up to 360 1C (Fig. 1).…”

Section: Xinbo Yangmentioning

confidence: 99%

“…It is obvious that the high thermal stability of explosives can be attributed to increased interaction between molecules and planar accumulation of crystal configurations. 10–13…”

Section: Introductionmentioning

confidence: 99%

Thermal stability of azole-rich energetic compounds: their structure, density, enthalpy of formation and energetic properties

Li¹,

Pang²,

Miao³

et al. 2023

Phys. Chem. Chem. Phys.

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Bond dissociation energy and thermal stability of energetic materials

Cited by 22 publications

References 15 publications

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening

Thermal stability of azole-rich energetic compounds: their structure, density, enthalpy of formation and energetic properties

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