The pressure effects and vibrational properties of energetic material: Hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (<i>α</i>‐RDX)

Fan, Jing; Su, Yan; Zheng, Zhaoyang; Zhang, Qingyu; Zhao, Jijun

doi:10.1002/jrs.5589

Cited by 14 publications

(9 citation statements)

References 39 publications

(45 reference statements)

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“…Vibrational spectrum is an intuitionistic method, providing deeper insight into structure differences and non-covalent interactions (Fan et al, 2019), especially O–H stretching vibration modes for hydrated sodium ion clusters. Therefore, the experimental Na + (H 2 O) n isomers can be determined by comparing the simulated IR spectra and experimental spectra.…”

Section: Vibrational Spectramentioning

confidence: 99%

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction

Wang

Shi

et al. 2019

Front. Chem.

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Structural, thermodynamic, and vibrational characteristics of water clusters up to six water molecules incorporating a single sodium ion [Na+(H2O)n (n = 1–6)] are calculated using a comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level ab initio calculation. For n ≥ 4, the coordinated water molecules number for the global minimum of clusters is 4 and the outer water molecules connecting with coordinated water molecules by hydrogen bonds. The charge analysis reveals the electron transfer between sodium ions and water molecules, providing an insight into the variations of properties of O–H bonds in clusters. Moreover, the simulated infrared (IR) spectra with anharmonic correction are in good agreement with the experimental results. The O–H stretching vibration frequencies show redshifts comparing with a free water molecule, which is attributed to the non-covalent interactions, including the ion–water interaction, and hydrogen bonds. Our results exhibit the comprehensive geometries, energies, charge, and anharmonic vibrational properties of Na+(H2O)n (n = 1–6), and reveal a deeper insight of non-covalent interactions.

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Section: Vibrational Spectramentioning

confidence: 99%

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction

Wang

Shi

et al. 2019

Front. Chem.

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“…Their study demonstrates that excessively reducing the space between hydrogen‐bonded chains will rearrange the self‐assembly of supramolecular materials. Fan et al [ 179 ] described the pressure effects and vibrational properties of the energetic material hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (α‐RDX). Their results show the pressure responses and anisotropy of α‐RDX on the atomic level.…”

Section: High Pressure Temperature Studies Phase Transitions and Gmentioning

confidence: 99%

Recent advances in linear and nonlinear Raman spectroscopy. Part XIV

Nafie

2020

J Raman Spectroscopy

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This article is an overview of advances in Raman spectroscopy published in 2019 in the Journal of Raman Spectroscopy (JRS) and, in addition, trends over the past decade across journals that have published papers important to the field of Raman spectroscopy. The trends are based on statistical data of article counts obtained from Clarivate Analytic's Web of Science Core Collection by year and by subfield of Raman spectroscopy. Normally in this review, coverage would be provided for presentations involving Raman Spectroscopy at the following four international conferences previously scheduled for this year: the

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“…The reactions of energetic materials can be triggered by heat, electricity, mechanical impact, shock wave, light, and so on. [ 1,2 ] These initiation ways can be classified into two mechanisms: one is thermal effect, and the other is pressure effect. For the thermal effect, the classical “hot spot” model [ 3 ] and molecular simulation methods are widely used to study the initial chemical reaction mechanism of energetic materials.…”

Section: Introductionmentioning

confidence: 99%

Phase transition and trigger mechanism of initial reaction under pressure for benzofuroxan energetic materials: Raman spectroscopy and first‐principle calculations

Peng

Sun

Meng

et al. 2021

J Raman Spectroscopy

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Low‐pressure (below 2 GPa) Raman spectra of benzofuroxan are investigated using a gasketed Mao–Bell‐type sapphire anvil cell and Raman spectrometer to clarify the pressure‐induced structural change and molecular vibration behavior. The first‐principle calculations are performed to compare with the experimental data and to analyze the phase transition and trigger mechanism of initial reaction. Variations of pressure‐induced Raman band width, shift, and intensity are examined. The results show that the benzofuroxan molecule will become nonplanar with increasing pressure. A phase transition occurs because of an abrupt redshift in shift–pressure relationship and reduction of the cell volume, appearing of a new vibration band above 0.13 GPa. Several active vibration modes are found, and the effects of the active mode vibrations on the initial decomposition of benzofuroxan are analyzed using the relaxed scan method for the main change in bond length, bond angle, or dihedral angle to obtain the optimal reaction channel leading to initial decomposition. The results demonstrate that the initial decomposition is the open‐loop reaction in N(O)–O position, which is originated from the increase of dihedral angle O‐C‐N(O)‐O from the out‐of‐plane torsional vibration of furoxan ring (518 cm−1). The scanning energy barrier related to dihedral angle O‐C‐N(O)‐O is about 22.6 kcal/mol, which is consistent with the calculated activation barrier (18.1 kcal/mol) of open‐loop reaction. This proves the reliability of our conclusions.

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The pressure effects and vibrational properties of energetic material: Hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (α‐RDX)

Cited by 14 publications

References 39 publications

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction

Recent advances in linear and nonlinear Raman spectroscopy. Part XIV

Phase transition and trigger mechanism of initial reaction under pressure for benzofuroxan energetic materials: Raman spectroscopy and first‐principle calculations

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