A dynamic prediction of stability for nitromethane in external electric field

Ren, Fangfang; Cao, Duanlin; Shi, Wei; You, Min

doi:10.1039/c7ra06290g

Cited by 23 publications

(9 citation statements)

References 32 publications

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“…The results suggested that the strength of these trigger bonds can be improved along the external electric field direction owing to the enhancement of intrinsic molecular polarities. Ren et al. − found that external electric field could lead to the N–O bond breaking as an initial decomposition pathway for some energetic materials. However, there is a lack of knowledge about the influence of external electric field on intermolecular interactions in energetic materials.…”

Section: Introductionmentioning

confidence: 99%

External Electric Field-Induced Phase Transition of a Series of Energetic Pentazole Crystals: A First-Principles Study

Dong

et al. 2022

Crystal Growth & Design

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A first-principles study was performed to investigate the gradient rule of crystal and electronic features, nonbonded interactions, and vibrational characteristics of series of energetic pentazole crystals (N2H5)+N5 –, (NH3OH)+N5 –, and (NH4)+N5 – under external electric fields. It is found that phase transition of (N2H5)+N5 – occurred at 0.006 a.u. and that of (NH4)+N5 – occurred at 0.01 a.u., and the phase transition are reflected in almost all properties of these energetic pentazole crystals. The analysis on electronic structure indicates that external electric field could make it easier for electrons to transition from the occupied orbitals to empty ones for (N2H5)+N5 – and (NH3OH)+N5 –, while making it more difficult for that for (NH4)+N5 –. The discussion on intermolecular interactions shows that the rearrangement and the change in the hydrogen bond network occurred. Besides, external electric field could enhance the hydrogen bond interactions for (N2H5)+N5 –, while it could weaken the hydrogen bond interactions for (NH3OH)+N5 – and (NH4)+N5 –. The analysis on vibrational properties reveals that most vibrational modes present redshift for all pentazole crystals. Our findings lay the theoretical foundation for the application of energetic pentazole materials under extreme conditions.

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Section: Introductionmentioning

confidence: 99%

External Electric Field-Induced Phase Transition of a Series of Energetic Pentazole Crystals: A First-Principles Study

Dong

et al. 2022

Crystal Growth & Design

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“…In recent years, energetic cocrystal materials have attracted much attention due to their excellent detonation properties [1][2][3][4]. Studying the effect of external electric eld on energetic cocrystal molecules will help us understand the characteristics of this material and help us purposefully synthesize highperformance new explosives [5][6].…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystal Compounds in an External Electric Field

Zhang

Xia

et al. 2021

Preprint

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The external electric field has a significant influence on the sensitivity of the energetic cocrystal materials. In order to find out the relationship between the external electric field and sensitivity of energetic cocrystal compounds 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-2,4-dinitro-1H-imidazole (CL-20/2,4-MDNI) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-4,5-dinitro-1H-imidazole (CL-20/4,5-MDNI). In this work, density functional theory (DFT) at B3LYP-D3/6-311+G(d,p) and M062X-D3/ma-def2 TZVPP levels was employed to calculate the bond dissociation energies (BDEs) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (QNO2) under different external electric field. The results show that as the positive electric field intensity increases, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and BDEs become smaller, and the local positive ESPs becomes larger, so that the energetic cocrystals tends to have higher sensitivity. In addition, the linear fitting results show that the trigger bond length and nitro group charge changes are closely related to the external electric field strength.

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“…High energy density materials have attracted considerable attention because of their good properties. − The study of the external electric field effect on a molecule has critical guiding significance for the study of the properties of energetic materials and the purposeful synthesis of new explosives with high-performance indices, , such as safety and stability, difficulty in trigger, and more energy when they explode.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

et al. 2020

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A dynamic prediction of stability for nitromethane in external electric field

Abstract: Adding an external electric field into an energetic material system can increase the energy but the stability may be reduced.

Cited by 23 publications

References 32 publications

External Electric Field-Induced Phase Transition of a Series of Energetic Pentazole Crystals: A First-Principles Study

External Electric Field-Induced Phase Transition of a Series of Energetic Pentazole Crystals: A First-Principles Study

Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystal Compounds in an External Electric Field

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

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