Quantum chemical investigations of reaction mechanism

Zhu, Weihua

doi:10.1016/b978-0-12-822971-2.00004-8

Cited by 6 publications

(1 citation statement)

References 90 publications

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“…This view is supported by the fact that although proton abstraction is energetically underprivileged according to gas-phase calculations, such reactions are believed to be critical in the initiation of various explosives. 66 By contrast, the lack of labile protons on the compounds shown in Fig. 6 might contribute to their unexpectedly low sensitivity, in addition to the above mentioned buffering effect of nitroso formation.…”

Section: Resultsmentioning

confidence: 91%

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Claveau

Glorian

Mathieu

2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 91%

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Claveau

Glorian

Mathieu

2023

Phys. Chem. Chem. Phys.

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Detecting Common Explosive Molecules Using a Wavy Monolayer Arsenene: A Density Functional Theory Study

et al. 2022

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A wavy arsenene endowed with a thickness of single atom was adopted to detect various common explosive molecules by density functional theory (DFT) calculations. As expected, the monolayer arsenene has a remarkable distinguishing function to these explosives due to their unique electron mediation mechanisms via van der Waals heterogeneous adsorption behavior, in terms of the variation of work function. More importantly, a novel sensitive indicator S was put forward, being helpful to sense the explosives. This finding may not only broaden the development of electronic explosion-proof sensitive device, but also enrich basic theoretical insights.

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Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations

Tang

Zhu

2022

J Mol Model

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The decomposition mechanisms of energetic CL-20 : 2,4-dinitro-2,4-diazapentane (DNP) and CL-20 : 2,4dinitro-2,4-diazaheptane (DNG) co-crystals at high temperatures (1000, 2000 and 3000 K) were studied by density functional tight-binding molecular dynamics (DFTB-MD) simulation. At different temperatures, their decomposition mechanisms are very different. At 1000 K, CL-20:DNG co-crystal undergoes a conformational change from β-CL-20 to γ-CL-20, but CL-20:DNP co-crystal does not occur. When the temperature is increased to 2000 K, CL-20, DNP, and DNG begin to decompose, and there are ve paths for the main initial mechanisms. At 3000 K, the increasing temperature will promote decomposition and the decomposition will be more completely. The initial reaction of CL-20 in two co-crystals has two channels. There are two initial decomposition channels in DNP molecule and only one channel in DNG molecule. With the temperature increases, the decomposition products of two co-crystals are different.Our work contribute to the in-depth understanding of the decomposition mechanisms of high-energy CL-20-based co-crystals at high temperatures.

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Quantum chemical investigations of reaction mechanism

Cited by 6 publications

References 90 publications

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Detecting Common Explosive Molecules Using a Wavy Monolayer Arsenene: A Density Functional Theory Study

Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations

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