Regulation of external electric field on sensitivity of ICM energetic materials

Zhang, Renfa; Zhao, Meihua; Xia, Wenxin; Ma, Pengtao; Ma, Congming

doi:10.1007/s00894-023-05452-4

Cited by 2 publications

(4 citation statements)

References 34 publications

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“…In addition, studies have shown that FMO plays an important role in chemical reactions. Large HOMO and LUMO gaps will reduce the chemical reaction rate and make the molecular structure not easy to change . This is because the energy gap represents the ability of electrons to transition from occupied orbits to empty orbitals, which reflects the ability of molecules to participate in chemical reactions.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Large HOMO and LUMO gaps will reduce the chemical reaction rate and make the molecular structure not easy to change. 5 This is because the energy gap represents the ability of electrons to transition from occupied orbits to empty orbitals, which reflects the ability of molecules to participate in chemical reactions. It can be seen from Figure 9 that the EEF along [010] and [001] significantly reduces the energy gap value of the material, and the EEF along [001] does not significantly reduce the energy gap value relative to the other two directions.…”

Section: Band Gap and Effective Massmentioning

confidence: 99%

“…Previous studies have demonstrated that external electric fields can induce structural changes in molecules, thereby altering specific properties such as sensitivity. − Some investigations have reported significant effects on the structure and properties of various high-energy molecules when different magnitudes and orientations of electric fields are applied. , Other research has shown that organic molecules become polarized upon exposure to external electric fields, facilitating ionization and participation in chemical reactions. , Furthermore, studies have indicated that applied electric fields exert a substantial influence on the trigger bond of high-energy molecules, potentially modifying the decomposition reaction process of energetic substances and their sensitivity. , These findings highlight the profound impact of applied electric fields on the individual energetic molecules. However, there is a limited understanding regarding the physicochemical reaction mechanism of energetic material crystals under electric fields.…”

Section: Introductionmentioning

confidence: 99%

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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%

Section: Band Gap and Effective Massmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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“…Essential in many chemical and physical phenomena and processes, the impact of external fields has attracted noticeable attention lately in the literature 1–16 because it can influence the molecular structure, 17–22 chemical reactivity, 23–28 and other electronic properties. 29–34 In a previous study, we investigated the impact of uniform external electric fields on molecular acidity and aromaticity propensities for the benzoic acid molecule.…”

Section: Introductionmentioning

confidence: 99%