Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

Dong, Xiang; Wu, Qiong; Liu, Zhichao; Zhu, Weihua; Xiao, Heming

doi:10.1007/s12039-015-0938-3

Cited by 4 publications

(1 citation statement)

References 27 publications

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“…[ 21 ] In general, as the pressure increases, the weak inter‐/intramolecular interactions molecules would be stronger. [ 3,33,34 ] For TEX, the molecule cannot withstand the continuously increased pressure. This results in the distortion of its molecular structure and a corresponding adjustment to achieve a new equilibrium structure.…”

Section: Resultsmentioning

confidence: 99%

High‐Pressure Characterization of the Cage‐Structured Explosive TEX by Dispersion‐Corrected DFT Calculations

Wang

Liu

et al. 2020

Physica Status Solidi (b)

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4,10‐Dinitro‐2,6,8,12‐tetraoxa‐4,10‐diazaisowurtzitane (TEX) is one of the densest N‐nitramine explosives. This work reports the structure, molecular interactions, equation of state, and electronic properties of TEX using dispersion‐corrected density functional theory (DFT‐D) calculations. The simulated lattice parameters and molecular interactions are in good agreement with the experimental data at ambient pressure. Furthermore, the high‐pressure characterization of TEX is studied as well. A good agreement of the simulated and experimental unit‐cell constants is obtained as a function of pressure up to 10 GPa, and a structural change is identified at around 1.5 GPa. The pressure dependence of the molecular geometries and interactions confirm this change and suggest that it involves a pressure‐induced distorted nitro functional group. Moreover, the equation of state of TEX in the range of 0–10 GPa is determined by fitting the pressure–volume (P–V) data to the Birch–Murnahan equation of state. From the first‐principles bandgap criterion, the impact sensitivity of TEX under high pressure is predicted.

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Section: Resultsmentioning

confidence: 99%

High‐Pressure Characterization of the Cage‐Structured Explosive TEX by Dispersion‐Corrected DFT Calculations

Wang

Liu

et al. 2020

Physica Status Solidi (b)

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Effects of oxidant molecules on the thermal decomposition of 4,7‐diaminopyridazino[4,5‐c]furanoxane crystal: Ab initio molecular dynamics simulations

Cheng,

Zhu

2023

J Chinese Chemical Soc

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Inserting oxidant molecules into the crystal voids to form oxidant cocrystal can greatly enhance the detonation properties of energetic materials. Therefore, oxidant cocrystals are regarded as one type of potential candidates of high energy density materials. The effects of the oxidants (HNO3 and HClO4) on the thermal decomposition mechanisms of two oxidant cocrystals (DPF(4,7‐diaminopyridazino[4,5‐c] furanoxane):HNO3 and DPF:HClO4) were investigated by ab initio molecular dynamics (AIMD). AIMD simulations are performed using a NVT ensemble. The temperature was controlled by a Nosé thermostat. First, we performed 5 ps simulations at 298.15 K to get an equilibrium system. Then, the simulations were performed at 3000 K with a time step of 1 fs and a total time of 15 ps. The initial degradation pathways of the two cocrystals have the same and involve the cleavage of the N–H and N–O bonds. Five different decay pathways were found in the subsequent reactions: intermolecular H transfer, N–O bond cleavage, N–N bond cleavage, and C–C bond formation and cleavage. Both HNO3 and HClO4 can promote the formation of N2, H2O and CO2, but only have a certain effect. Different oxidant molecules hardly affect the initial and subsequent decomposition paths of DPFH.

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Periodic density functional theory study of the high‐pressure behavior of crystalline 7,2′‐anhydro‐β‐d‐arabinosylorotidine

Guo

Liu

Zhao

2016

J of Physical Organic Chem

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In this work, a detailed study of the structural, electronic, and absorption properties of crystalline 7,2′‐anhydro‐β‐d‐arabinosylorotidine (Cyclo ara‐O) in the pressure range of 0–350 GPa is performed by density functional theory calculations. The detail analysis of the crystal with increasing pressure shows that complex transformations occur in Cyclo ara‐O under compression. In addition, the b‐direction is much stiffer than the a‐ and c‐axis at 0–330 GPa, suggesting that the Cyclo ara‐O crystal is anisotropic in the certain pressure region. In the pressure range of 110–290 GPa, repeated formations and disconnections of covalent bonds in O7–O6* and C3–C6* occur several times, resulting in a new six‐atom ring that forms at 220, 270, and 290 GPa, while a five‐atom ring and seven‐atom ring form between two adjacent molecules at 300 and 340 GPa, respectively. Then, the analysis of the band gap and DOS (PDOS) of Cyclo ara‐O indicates that its electronic character has changed at 300 GPa into an excellent insulator, but the electron transition is much easier at 350 GPa. Moreover, the relatively high optical activity with the pressure increases of Cyclo ara‐O is seen from the absorption spectra, and two obvious structural transformations are also observed at 180 and 230 GPa, respectively. Copyright © 2016 John Wiley & Sons, Ltd.

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Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

Cited by 4 publications

References 27 publications

High‐Pressure Characterization of the Cage‐Structured Explosive TEX by Dispersion‐Corrected DFT Calculations

High‐Pressure Characterization of the Cage‐Structured Explosive TEX by Dispersion‐Corrected DFT Calculations

Effects of oxidant molecules on the thermal decomposition of 4,7‐diaminopyridazino[4,5‐c]furanoxane crystal: Ab initio molecular dynamics simulations

Periodic density functional theory study of the high‐pressure behavior of crystalline 7,2′‐anhydro‐β‐d‐arabinosylorotidine

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