Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-Trinitroimidazole

Xu, Xiaosong; Zhang, Renfa; Xia, Wenxin; Ma, Pengtao; Ma, Congming

doi:10.1016/j.jmgm.2022.108237

Cited by 4 publications

(3 citation statements)

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“…Previous studies have demonstrated that external electric fields (EEFs) can impact the reactivity of trigger bonds in energetic materials, thereby affecting their sensitivity. , As β-HMX is a nitro compound, the trigger bond typically involves N–NO2, , with the N1–N3 (N1′–N3′) bonds being more easily triggered. Figure shows significant changes in the N1–N3 (N1′–N3′), N2–N4 (N2′–N4′), and C2–N2 (C2′–N2′) bonds in β-HMX with increasing electric field.…”

Section: Results and Discussionmentioning

confidence: 99%

“…From the perspective of atomic forces, considering that the force vector f experienced by a particle with charge q under an electric field vector F is given by f = q * F, atoms with a net charge will experience the Coulomb force of the electric field, resulting in an elongation of the bond length. 16 Therefore, this may also be related to the varying extent of charge changes along different directions. Later discussions will mention that the fastest charge changes occur along the [010] direction.…”

Section: Resultsmentioning

confidence: 99%

“…Electric field is more parallel to trigger bonds N1–N3 (N1′–N3′) along the [010] direction compared to other directions such as [100] or [001]. From the perspective of atomic forces, considering that the force vector f experienced by a particle with charge q under an electric field vector F is given by f = q * F , atoms with a net charge will experience the Coulomb force of the electric field, resulting in an elongation of the bond length . Therefore, this may also be related to the varying extent of charge changes along different directions.…”

Section: Results and Discussionmentioning

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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