Alleviating the energy &amp; safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering

Jiao, Fangbao; Xiong, Ying; Li, Hongzhen; Zhang, Chaoyang

doi:10.1039/c7ce01993a

Cited by 100 publications

(105 citation statements)

References 35 publications

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“…Possibly, the extremely high hazard involved and the high cost of the experimental research on HEDMs, as well as the long-term life cycle of their characterization, manufacturing, testing, and inspection, could be the excuses for the slow development of HEDMs ( Wejsa, 2014 ). Furthermore, one more important reason for the slow development of HEDMs is the contradiction between their high detonation performance and high stability ( Shukla et al., 2017 ; Sabin, 2014 ; Yu et al., 2020 ; Zhang et al., 2014 ; Tang et al., 2020 ; Jiao et al., 2018 ). A high detonation performance of HEDMs relies on the large energy difference between the reactants and the reaction products, whereas the high stability of HEDMs requires a sufficiently high energy barrier to prevent the uncontrolled initiation of such reactions ( Jiao et al., 2018 ).…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, one more important reason for the slow development of HEDMs is the contradiction between their high detonation performance and high stability ( Shukla et al., 2017 ; Sabin, 2014 ; Yu et al., 2020 ; Zhang et al., 2014 ; Tang et al., 2020 ; Jiao et al., 2018 ). A high detonation performance of HEDMs relies on the large energy difference between the reactants and the reaction products, whereas the high stability of HEDMs requires a sufficiently high energy barrier to prevent the uncontrolled initiation of such reactions ( Jiao et al., 2018 ). Known molecular design strategies in reaching high detonation performance of HEDMs, in many perspectives, conflict with those in reaching high stability.…”

Section: Introductionmentioning

confidence: 99%

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Applying machine learning to balance performance and stability of high energy density materials

Huang

Tan

et al. 2021

iScience

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Summary The long-standing performance-stability contradiction issue of high energy density materials (HEDMs) is of extremely complex and multi-parameter nature. Herein, machine learning was employed to handle 28 feature descriptors and 5 properties of detonation and stability of 153 HEDMs, wherein all 21,648 data used were obtained through high-throughput crystal-level quantum mechanics calculations on supercomputers. Among five models, namely, extreme gradient boosting regression tree (XGBoost), adaptive boosting, random forest, multi-layer perceptron, and kernel ridge regression, were respectively trained and evaluated by stratified sampling and 5-fold cross-validation method. Among them, XGBoost model produced the best scoring metrics in predicting the detonation velocity, detonation pressure, heat of explosion, decomposition temperature, and lattice energy of HEDMs, and XGBoost predictions agreed best with the 1,383 experimental data collected from massive literatures. Feature importance analysis was conducted to obtain data-driven insight into the causality of the performance-stability contradiction and delivered the optimal range of key features for more efficient rational design of advanced HEDMs.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Applying machine learning to balance performance and stability of high energy density materials

Huang

Tan

et al. 2021

iScience

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“…We need to control the crystal morphology of energetic materials in order to satisfy high bulk density and to reduce sensitivity 26,27 . According to the generally accepted "hot spot" theory, it is believed that the explosive detonation is divided into the hot spot formation stage and the hot spot growth into the explosion stage 28,29 .…”

mentioning

confidence: 99%

Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

Song

Zhao²,

Xu³

et al. 2020

Sci Rep

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Temperature-induced morphological changes are one of the strategies for designing crystal shapes, but the role of temperature in enhancing or inhibiting crystal growth is not well understood yet. To meet the requirements of high density and low sensitivity, we need to control the crystal morphology of the energetic materials. We studied the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) in dimethyl sulfoxide/water mixed solvent by using the modified Hartman-Perdok theorem. Molecular dynamics simulations were used to determine the interaction of FOX-7 and solvents. The results showed that the crystal shape of FOX-7 is hexagonal, the (101) face is the largest exposed face and is adjacent to six crystal faces at 354 K. As the temperature goes down, the area of the (001) face is significantly reduced. The crystal morphology of FOX-7 at 324 K has a smaller aspect ratio of 4.72, and this temperature is suitable for tuning the morphology from slender hexagon into diamond. The prediction results are in remarkable agreement with the experiments. Moreover, we predicted the evolution path of FOX-7 morphology by Gibbs-Curie-Wulff theorem and explained the variation of crystal shape caused by different external conditions in the actual crystallization process. Crystallization as a green separation process is characterized by low energy consumption and high efficiency 1-3. The growth shape that a crystal obtains in the course of its formation is also highly sensitive to growth conditions, and reflects the growth mechanism, as does the surface morphology 4-7. Therefore, the growth shapes make it possible to judge the formation conditions and to correct the growth parameters in experiment. Based on the periodic bond chain (PBC) theory, Hartman and Perdok stated that the growth rate of a face is lower if fewer chains of strong bonds cross this face 8,9. This is the well-known Hartman-Perdok theorem (H-P theorem). The equilibrium crystal morphology can be determined by calculating the attachment energy. Gibbs stated that the polyhedral features of the crystal shape reduce the total surface energy. Curie defined that the normal growth rate of the crystal face is in proportion to the surface free energy 10. Wulff further proved that the distance from the crystal center to crystal face is proportional to the specific surface free energy in equilibrium 11. This relationship is also called the Gibbs-Curie-Wulff theorem 12,13. The prediction and regulation of crystal morphology is essential in the fields of pharmaceuticals 14,15 , catalysis 16,17 , functional ceramics 18 , thin film materials 19 , energetic materials 20,21 , etc. For example, the crystal morphologies influence the sensitivity of the energetic materials. In the formation of a drug product, crystals with high aspect ratio shapes are troublesome in the subsequent processing steps. In the field of catalysis, it is efficient for the catalyst to expose more active crystal face. Anisotropic morphologies, especially the large aspect ratio of one-dimensional needl...

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“…Thus, exploration of new EMs with low sensitivity and high thermal stability is very important and meaningful to improve their performance, as well as their safety in transport and storage. The sensitivity of EMs involves many factors, including molecular and crystalline structure, preliminary temperature, and external stimulus [3,4,5,6]. Among them, molecular and crystal structures, including chemical composition, crystal packing, crystal morphology, size, shape, purity, and defects, are strongly related to the intrinsic qualities of the materials.…”

Section: Introductionmentioning

confidence: 99%

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

Sun

Zhao

2019

Nanomaterials

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Energetic material–graphene oxide (EM–GO) composites exhibit excellent thermal stability and insensitivity to mechanical stimuli. The interfacial interactions play an important role in affecting the structural and electrical properties of EM–GO composites. FOX-7 crystal with a wave-shaped layer structure is an ideal prototype system for matching with oxygen-rich GO monolayers to form FOX-7–GO composites. Here, we conducted a systematic investigation on FOX-7–GO composites by dispersion-corrected density functional approach. Our results revealed that there exists relatively strong interaction in the FOX-7–GO interface, which stems from the synergistic effect of interfacial charge transfer and hydrogen bonds. The electronic structure analyses demonstrated that GO can hybridize with FOX-7 to reduce charge accumulation on the FOX-7 surface. These theoretical results are useful for clarifying the interfacial effects on the sensitivity of FOX-7–GO composites.

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Alleviating the energy & safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering

Abstract: Alleviating the energy & safety contradiction of energetic materials through crystal engineering.

Cited by 100 publications

References 35 publications

Applying machine learning to balance performance and stability of high energy density materials

Applying machine learning to balance performance and stability of high energy density materials

Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

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