Recent trends in high-energy materials

Agrawal, J. P.

doi:10.1016/s0360-1285(97)00015-4

Cited by 331 publications

(119 citation statements)

References 92 publications

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“…The thermal stability of explosive molecules can be achieved by the introduction of amino groups at the aromatic ring [6][7][8]. 4-Chloro-3,5-dinitroaniline is an important precursor with the amino groups and nitroaryl for the synthesis of the derivatives of 2,2′,3,3′,5,5′,6,6′-octanitroazo-benzene (DCONAB), which is a kind of new thermally stable insensitive high explosive [9,10].…”

Section: Discussionmentioning

confidence: 99%

The crystal structure of 4-chloro-3,5-dinitroaniline, C₆H₄ClN₃O₄

Wang

Zhang

Chen

2017

Zeitschrift Für Kristallographie - New Crystal Structures

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CCDC no.: 1528750The two crystallographically independent molecules of the title crystal structure are shown in the figure. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters. Source of materialThe title compound was prepared from 4-chloro-3,5-dinitrobenzoic acid by a Schmidt reaction. It was recrystallized from ethyl acetate to give brownish-red crystals suitable for single-crystal X-ray diffraction.

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Section: Discussionmentioning

confidence: 99%

The crystal structure of 4-chloro-3,5-dinitroaniline, C₆H₄ClN₃O₄

Wang

Zhang

Chen

2017

Zeitschrift Für Kristallographie - New Crystal Structures

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“…Since experimental conditions can exert a strong influence on the crystal density, all of the experimental values used in the fitting procedure should be obtained under the same conditions, to ensure reliability and compatibility. The experimental densities of all of the molecules have been taken from different sources [3,6,15,[44][45][46][47]. The molecular structures of these energetic compounds are given in Figure 1.…”

Section: Methodsmentioning

confidence: 99%

Prediction of the Density of Energetic Materials on the Basis of their Molecular Structures

Rahimi

Keshavarz

Akbarzadeh

2016

Cent. Eur. J. Energ. Mater.

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Abstract:The density of an energetic compound is an essential parameter for the assessment of its performance. A simple method based on quantitative structureproperty relationship (QSPR) has been developed to give an accurate prediction of the crystal density of more than 170 polynitroarenes, polynitroheteroarenes, nitroaliphatics, nitrate esters and nitramines as important classes of energetic compounds, by suitable molecular descriptors. The evaluation techniques included cross-validation, validation through an external test set, and Y-randomization for multiple linear regression (MLR) and training state analysis for artificial neural network (ANN), and were used to illustrate the accuracy of the proposed models. The predicted MLR results are close to the experimental data for both the training and the test molecular sets, and for all of the molecular sets, but not as close as the ANN results. The ANN model was also used with 20 hidden neurons that gave good result. The results showed high quality for nonlinear modelling according to the squared regression coefficients for all of the training, validation and the test sets (R 2 = 0.999, 0.914 and 0.931, respectively). The calculated results have also been compared with those from several of the best available predictive methods, and were found to give more reliable estimates.

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“…In the field of energetic materials, high performance and insensitive explosives have always attracted much attention by researchers [1]. For the current single compound explosives, high performance and safety are somewhat mutually exclusive, which seriously limits their development and applications [2].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

Sun¹,

Xiao²,

Ji³

et al. 2016

Cent. Eur. J. Energ. Mater.

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Molecular dynamics (MD) simulation was conducted for a DNB (1,3-dinitrobenzene) crystal, a ε- 4,6,8,10,4,6,8,10, crystal, a CL-20/DNB co-crystal and a CL-20/DNB composite. From the calculated maximum bond length (Lmax) of the N−NO2 trigger bond, the cohesive energy density (CED) and the binding energy (Ebind), it was found that the CL-20/DNB co-crystal is more insensitive than its composite. Its thermal stability is also better than that of its composite. The pair correlation function (PCF) analysis method was applied to investigate the interfaces between different molecular layers in the CL-20/DNB co-crystal, and in the composite. Additionally, the calculated mechanical data showed that the moduli of the CL-20/DNB co-crystal and its composite are smaller and their elastic elongation and ductility are better than those of the ε-CL-20 and DNB crystals.

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Recent trends in high-energy materials

Cited by 331 publications

References 92 publications

The crystal structure of 4-chloro-3,5-dinitroaniline, C₆H₄ClN₃O₄

The crystal structure of 4-chloro-3,5-dinitroaniline, C₆H₄ClN₃O₄

Prediction of the Density of Energetic Materials on the Basis of their Molecular Structures

Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

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Recent trends in high-energy materials

Cited by 331 publications

References 92 publications

The crystal structure of 4-chloro-3,5-dinitroaniline, C6H4ClN3O4

The crystal structure of 4-chloro-3,5-dinitroaniline, C6H4ClN3O4

Prediction of the Density of Energetic Materials on the Basis of their Molecular Structures

Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

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The crystal structure of 4-chloro-3,5-dinitroaniline, C₆H₄ClN₃O₄

The crystal structure of 4-chloro-3,5-dinitroaniline, C₆H₄ClN₃O₄