Energetic Materials Frontiers最新文献

{"title":"Influence of nitroamino−nitroimino tautomerism: A useful theoretical supplement for nitroamino-based energetic materials","authors":"Ya-xi Wang,&nbsp;Xun Zhang,&nbsp;Jun-liang Liu,&nbsp;Meng-xin Xue,&nbsp;Lu Hu,&nbsp;Si-ping Pang","doi":"10.1016/j.enmf.2023.11.002","DOIUrl":"10.1016/j.enmf.2023.11.002","url":null,"abstract":"<div><div>Nitroamino is an ideal high-energy group for constructing energetic compounds. The skeletal isomerization of nitroamino to nitroimino forms intramolecular HBs, thus resulting in better density, thermal stability and sensitivity. However, it is difficult to find nitroamino and nitroimino in the same environment for comparative analysis. A new compound, 5-Nitroamino-8-nitroimino-1,4-dihydropyrazino [2,3-<em>d</em>]pyridazine-2,3-dione (<strong>3</strong>), was designed and synthesized. The symmetric skeleton of pyrazino [2,3-<em>d</em>]pyridazine provides the same environment for both nitroamino and nitroimino groups. By using a variety of computational and graphical methods, a theoretical support for nitroamino-based energetic materials was produced by thoroughly examining the influence between nitroamino and nitroimino.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 4","pages":"Pages 229-234"},"PeriodicalIF":3.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135763505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of Al powder on the reaction process and reactivity of B/KNO3 energetic sticks","authors":"Chen-yang Li ,&nbsp;Min-jie Li ,&nbsp;Hao-yu Song ,&nbsp;Chuan-hao Xu ,&nbsp;Lei Gao ,&nbsp;Bao-yun Ye ,&nbsp;Jing-yu Wang ,&nbsp;Chong-wei An","doi":"10.1016/j.enmf.2023.10.004","DOIUrl":"10.1016/j.enmf.2023.10.004","url":null,"abstract":"<div><div>Boron/potassium nitrate (B/KNO₃) is a type of critical energetic composite material (ECM). However, the inert oxide layer on the B surface of B/KNO₃ hinders the contact between pure fuel and oxidant, thus limiting energy release This limitation could be eliminated by adding highly reactive Al powder. To discern the effects of Al powder size on the reaction process and reactivity of B/KNO₃, this study prepared Al/B/KNO₃/polyvinylidene fluoride (PVDF) energetic sticks using the direct ink writing (DIW) technology. This study characterized the macroscopic morphology and structure of the energetic sticks using a laser scanning microscope and a scanning electron microscope, examined the reaction process of the composites using a differential scanning calorimeter and a thermogravimetric analyzer, and observed the flame propagation behavior of energetic sticks and energetic architectures using a high-speed camera. Furthermore, it tested the pressure output characteristics of the energetic composites using a closed volume tank. The results show that adding Al powder can improve the combustion efficiency of B/Al composite fuels and reduce the agglomeration of the combustion products. The Al powder with various particle sizes affects various reaction stages of the composite. The combustion and pressure output tests suggest that adding Al powder with a particle size of 1 μm yielded high reactivity and that flame jump propagation appeared in energetic architectures when the channel spacing was below 10 mm. These findings provide a guide for modifying the B/KNO₃ energetic composites and regulating the reactivity of energetic sticks.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 4","pages":"Pages 235-246"},"PeriodicalIF":3.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135809626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of NCh-B and NCh-B-Ti nanocomposites and their ignition and combustion performances","authors":"Yu-shu Xiong ,&nbsp;Yong-qi Wang ,&nbsp;Chong Wan ,&nbsp;Wen-zhen Zhang ,&nbsp;Zhao Qin ,&nbsp;Su-hang Chen ,&nbsp;Kang-zhen Xu","doi":"10.1016/j.enmf.2023.11.001","DOIUrl":"10.1016/j.enmf.2023.11.001","url":null,"abstract":"<div><div>To overcome the agglomeration and insufficient combustion of nano-boron (n-B) powders, this study successfully prepared two novel types of boron-based nanocomposites using the acoustic resonance technology, namely high-substitute nitrochitosan/nano-boron (NCh-B) with ratios of 1:3, 1:5, 1:7 and 1:9, and nitrochitosan/nano-boron powder/nano-titanium (NCh-B-Ti) with Ti contents of 5 wt%, 10 wt%, 15 wt% and 20 wt%. The structural morphologies, laser ignition and combustion properties of the composites were systematically investigated. The results suggest that the addition of NCh can significantly improve the dispersion of n-B. NCh-B exhibited a higher combustion performance than n-B, as evidenced by their ignition delay and flame areas. When the laser power density was 81 W, NCh-B₅-Ti_15% exhibited a combustion time and an ignition delay of 240 ms and 5.5 ms respectively, which were higher and lower than those of NCh-B₅ (199 ms and 17 ms, respectively). Furthermore, NCh-B₅-Ti_15% displayed a lower ignition delay than both n-B powders (12 ms) and NCh-B (11 ms), as well as brighter flames and a larger combustion area. Therefore, the addition of n-Ti can promote the combustion of n-B powders, with the combustion products of NCh-B-Ti including H₃BO₃, B₂O₃, TiB₂, and TiO. This study provides a new method for improving the ignition performance and combustion efficiency of n-B powders.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 4","pages":"Pages 247-253"},"PeriodicalIF":3.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135516019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning-based prediction and interpretation of decomposition temperatures of energetic materials","authors":"Jun-nan Wu ,&nbsp;Si-wei Song ,&nbsp;Xiao-lan Tian ,&nbsp;Yi Wang ,&nbsp;Xiu-juan Qi","doi":"10.1016/j.enmf.2023.09.001","DOIUrl":"10.1016/j.enmf.2023.09.001","url":null,"abstract":"<div><div>Exploring the application of machine learning (ML) in energetic materials (EMs) has been a hot research topic. Accordingly, the prediction of the detonation properties of EMs using ML methods has attracted much attention. However, the predictive models for the thermal decomposition temperatures (<em>T</em>_d) of EMs have been scarcely reported. Furthermore, the small datasets used in these reports lead to a weak generalization ability of the predictive models. This study created a dataset containing 1022 energetic molecules with <em>T</em>_d values of 38–425 ​°C and determined an optimal predictive model through training. The gradient boost machine for regression (GBR) model yielded a coefficient of determination (<em>R</em>^<em>2</em>) of 0.65 and a mean absolute error (MAE) of 27.7 for the test set. This study further explored critical features, determining that the prediction accuracy of the models was significantly influenced by descriptors representing molecular bond stability (i.e., the BCUT metrics) and atomic composition (i.e., the Molecular ID). Finally, the analysis of the outlier structure indicated that the model accuracy can be further improved by incorporating features related to molecular interactions. The results of this study help gain a deep understanding of the application of ML in the prediction of EM properties, particularly in dataset construction and feature selection.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 4","pages":"Pages 254-261"},"PeriodicalIF":3.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42414226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Graphical Abstract","authors":"","doi":"10.1016/S2666-6472(23)00075-1","DOIUrl":"10.1016/S2666-6472(23)00075-1","url":null,"abstract":"","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 4","pages":"Pages iii-iv"},"PeriodicalIF":3.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139649488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Achieving superior thermal conductivity in polymer bonded explosives using a preconstructed 3D graphene framework","authors":"Guan-song He,&nbsp;Yu Dai,&nbsp;Peng Wang,&nbsp;Chao-yang Zhang,&nbsp;Cong-mei Lin,&nbsp;Kun Yang,&nbsp;Jian-hu Zhang,&nbsp;Ruo-lei Zhong,&nbsp;Shi-jun Liu,&nbsp;Zhi-jian Yang","doi":"10.1016/j.enmf.2023.07.002","DOIUrl":"10.1016/j.enmf.2023.07.002","url":null,"abstract":"<div><p>When subjected to complicated thermal alternation, the low thermal conductivity (<em>k</em>) of polymerbonded explosives (PBXs) will induce high thermal stress, which will undermine the safety and reliability of the explosives by causing cracks or damage. However, it has been proven to be a challenge to efficiently increase the <em>k</em> of PBXs due to the high interfacial thermal resistance (<em>ITR</em>) and intrinsic defects of their conductive nanofillers. By introducing AgNWs with a high aspect ratio into graphene, this study constructed a novel multi-dimensional high-<em>k</em> nanofiller composed of one-dimensional (1D) silver nanowires (AgNWs) and two-dimensional (2D) graphene, namely gra@AgNWs. The AgNWs decorated could remedy the intrinsic defects of graphene by passing through the interspaces within graphene nanosheets to form connections as bridges. Consequently, the <em>k</em> of energetic polymer composites increased significantly by 89% from 0.425 ​W ​m⁻¹ ​K⁻¹ to 0.805 ​W ​m⁻¹ ​K⁻¹ at ultralow filler loading of 0.5 ​wt%. Furthermore, the temperature gradients and thermal stress in the composite cylinder decreased significantly under complicated thermal changes owing to the enhanced <em>k</em>. As quantitatively demonstrated through the fitting of experimental data using a theoretical model, AgNWs significantly decreased the <em>ITR</em>, paving highways” for phonon transfer between adjacent graphene nanosheets. Hence an expected synergistic effect of heat transfer was produced in the composites. This study provides new insights into the design and preparation of highly thermally conductive composites.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 3","pages":"Pages 202-212"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44527502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Deuterated energetic materials: Syntheses, structures, and properties","authors":"Zheng-hang Luo ,&nbsp;Jia-jun Zhou ,&nbsp;Hao Li ,&nbsp;Yuan-hua Xia ,&nbsp;Liang-fei Bai ,&nbsp;Hai-jun Yang","doi":"10.1016/j.enmf.2023.08.001","DOIUrl":"10.1016/j.enmf.2023.08.001","url":null,"abstract":"<div><p>The deuteration of energetic materials contributes to high signal-to-noise ratios (SNRs) in neutron diffraction, thus allowing the structures of energetic materials to be effectively investigated. This study developed the synthesis methods of deuterated energetic materials through chemical synthesis or newly developed one-pot H/D exchange. Using these methods, it synthesized nine deuterated energetic materials in a concise and low-cost manner: deuterated 1,3,5-triamino-2,4,6-trinitrobenzene (TATB-<em>d</em>₆, <strong>1</strong>), 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX-<em>d</em>₈, <strong>2</strong>), 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX-<em>d</em>₆, <strong>3</strong>), dihydroxylammonium 5,5′-bis(tetrazole-1-oate) (TKX-50-<em>d</em>₈, <strong>4</strong>), nitroguanidine (NQ-<em>d</em>₄, <strong>5</strong>), 1,1-diamino-2,2-dinitroethylene (FOX-7-<em>d</em>₄, <strong>6</strong>), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105-<em>d</em>₄, <strong>7</strong>), trinitrotoluene (TNT-<em>d</em>₃, <strong>8</strong>), and 3-nitro-1,2,4-triazol-5-one (NTO-<em>d</em>₂, <strong>9</strong>). Furthermore, the single crystals of HMX-<em>d</em>₈ (<strong>2</strong>) and RDX-<em>d</em>₆ (<strong>3</strong>) were obtained, and the <em>α-</em>, <em>β-</em>, <em>γ-</em>, and <em>δ-</em>polymorphs of HMX-<em>d</em>₈ (<strong>2</strong>) were prepared accordingly. The deuterated energetic materials were characterized and analyzed using infrared spectroscopy (IR), nuclear magnetic resonance (NMR) spectroscopy, differential scanning calorimetry (DSC), thermogravimetry (TG), X-ray diffraction (XRD), and neutron diffraction. Besides, this study determined the decomposition activation energy (<em>E</em>_a), pre-exponential factor (A), decomposition rate constant (<em>k</em>), and critical explosion temperature (<em>T</em>_b) of TATB-<em>d</em>₆ (<strong>1</strong>), HMX-<em>d</em>₈ (<strong>2</strong>), and RDX-<em>d</em>₆ (<strong>3</strong>) via DSC experiments at different heating rates. The NMR and neutron diffraction data show that these deuterated energetic materials have high deuteration rates of more than 95%. The DSC and TG analyses indicate that the deuterated energetic materials exhibit slightly higher decomposition temperatures than their nondeuterated counterparts. Furthermore, neutron diffraction shows that the deuterated energetic materials feature high SNRs.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 3","pages":"Pages 125-133"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49376150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover Story","authors":"","doi":"10.1016/S2666-6472(23)00049-0","DOIUrl":"https://doi.org/10.1016/S2666-6472(23)00049-0","url":null,"abstract":"","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 3","pages":"Page ii"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71761255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Graphical Abstract","authors":"","doi":"10.1016/S2666-6472(23)00050-7","DOIUrl":"https://doi.org/10.1016/S2666-6472(23)00050-7","url":null,"abstract":"","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 3","pages":"Pages iii-vi"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71761254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent progress in research on the dynamic process of high-energy explosives through pump-probe experiments at high-intensity laser facilities","authors":"Gen-bai Chu ,&nbsp;Tao Xi ,&nbsp;Shao-yi Wang ,&nbsp;Min Shui ,&nbsp;Yong-hong Yan ,&nbsp;Guo-qing Lv ,&nbsp;Yao Wang ,&nbsp;Ming-hai Yu ,&nbsp;Xiao-hui Zhang ,&nbsp;Fang Tan ,&nbsp;Jian-ting Xin ,&nbsp;Liang Wang ,&nbsp;Yu-chi Wu ,&nbsp;Jing-qin Su ,&nbsp;Wei-min Zhou","doi":"10.1016/j.enmf.2023.06.003","DOIUrl":"10.1016/j.enmf.2023.06.003","url":null,"abstract":"<div><p>To accurately predict the detonation and safety performances of high-energy explosives, it is necessary to investigate their reaction mechanisms on different scales, which, however, presents a challenge due to the complex reaction kinetics of the explosives and a lack of experimental methods presently. This work introduces the time-resolved pump-probe experiments capabilities aiming at high-energy explosives based on large-scale laser facilities and presents the recent progress in research on the dynamic process of the explosives, obtaining the following understandings: (1) First, the micron-sized single-crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) can be compressed to an overdriven detonation state at a laser facility, followed by the shock Hugoniot measurements of TATB; (2) Second, high resolution transient X-ray radiography makes it possible to achieve the dynamic imaging of the internal deformation, damage, and reaction dynamics of high-energy explosive under dynamic loading; (3) Third, the phase transformation and chemical reaction products of the shock-compressed explosives can be investigated using dynamic X-ray diffraction or scattering spectra; (4) Finally, the structural changes, molecular reactions, molecular bond cleavage, and intermediate product components of explosives under ultrafast pumping can be explored using ultrafast laser spectroscopy. Large-scale laser facilities can provide various flexible pump-probe methods, including laser shock loading, transient X-ray imaging, dynamic X-ray diffraction, and ultrafast spectroscopy, allowing a series of experiments to be carried out to evaluate different levels of ignitions from low-pressure to overdriven detonations. Furthermore, the facilities also enable <em>in situ</em>, real-time investigations of the internal deformation, phase transition, and ultrafast dynamics of explosives under dynamic loading at high spatial and temporal resolutions. The study of the reaction kinetics and mechanisms of high-energy explosives on microscopic-mesoscopic scales provides an efficient means to unravel the mystery of explosive reactions.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"4 3","pages":"Pages 169-177"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44839147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}