Theoretical insight into different energetic groups on the performance of energetic materials featuring RDX ring

Zhai, Diandian; Ma, Congming; Ma, Pengtao; Pan, Yong; Hao, Lina; Liu, Xuqin; Jiang, Juncheng

doi:10.1016/j.fuel.2021.120497

Cited by 24 publications

(4 citation statements)

References 34 publications

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“…It can be seen from Table 3 that with the increase of the electric eld intensity, the maximum and minimum surface ESP of CL-20/2,4-MDNI and CL-20/4,5-MDNI both increases. The change of surface ESP value is consistent with the gure of cocrystal surface ESP, which shows that the electric eld has a signi cant effect on the movement of the charge [33]. Under the external electric eld, combining Fig.…”

Section: Electrostatic Potentialsupporting

confidence: 86%

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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Section: Electrostatic Potentialsupporting

confidence: 86%

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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“…By introducing different functional groups on the RDX skeleton, Ma et al studied the molecular properties of 30 RDX analogues [20]: electronic structures, thermal stabilities, sensitivities, detonation performance, but their reaction process was not studied. In this paper, the comparison of the initial reaction energy barrier of RDX and its 30 analogues is studied.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on initial decomposition paths of energetic materials featuring RDX ring

Shang,

Shi,

Wang

et al. 2024

Int J of Quantum Chemistry

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The molecular properties of RDX are affected by the introduction of different functional groups, and the decomposition process of these analogues is studied in this paper. DFT method is used to study the initial decomposition reaction paths of 30 high energy materials based RDX skeleton. In the nitro cleavage reaction, the energy barrier become relatively low by introducing CH(NO2)2 or C(NO2)3 groups on the C site of the six membered ring. In the ring opening reaction, the ring opening process is easier to proceed by introducing NH2 or NHNH2 groups on the C site of the six membered ring.

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“…Taking propellant as an example, it is a polymer-based composite energetic material that can provide power for rocket and missile thrust. [21][22][23] High energy oxidizer is an integral part of propellant, and its structure and performance play a crucial role in the performance of the propellant. Redox reactions occur during the combustion of propellant, and the oxidizer provides an energy supply for the propellant.…”

Section: Introductionmentioning

confidence: 99%

New technology for preparing energetic materials by nanofiltration membrane (NF): rapid and efficient preparation of high-purity ammonium dinitramide (ADN)

et al. 2023

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Theoretical insight into different energetic groups on the performance of energetic materials featuring RDX ring

Cited by 24 publications

References 34 publications

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

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

Theoretical study on initial decomposition paths of energetic materials featuring RDX ring

New technology for preparing energetic materials by nanofiltration membrane (NF): rapid and efficient preparation of high-purity ammonium dinitramide (ADN)

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