Energetic Materials Frontiers最新文献_第7页

An USAXS-SAXS study of nano-TATB under uniaxial die pressures 单轴模具压力下纳米TATB的USAXS-SAXS研究

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.03.002

Yan Zhou , Jing Shi , Xiu-hong Li , Feng Tian , Mark Julian Henderson , László Almásy , Qiang Tian

{"title":"An USAXS-SAXS study of nano-TATB under uniaxial die pressures","authors":"Yan Zhou , Jing Shi , Xiu-hong Li , Feng Tian , Mark Julian Henderson , László Almásy , Qiang Tian","doi":"10.1016/j.enmf.2023.03.002","DOIUrl":"10.1016/j.enmf.2023.03.002","url":null,"abstract":"<div><p>The microstructure of a compressed explosive solid is closely related to its shock sensitivity and mechanical properties. In this study, ultra-small-angle and small-angle X-ray scattering (USAXS and SAXS) techniques were combined to explore the hierarchical microstructure of die-pressed 2,4,6-trinitro-1,3,5-benzenetriamine (TATB) discs obtained from nanostructured TATB (nano-TATB) powder as the precursor. Using the Guinier-Porod model, the pseudo-invariants, and Porod's law, this study analyzed the microstructures of the materials on a nanometer scale to track the changes in void size, porosity, and interfacial area, which reflected the response of TATB under applied pressures of 1, 2, 5, 10, 15 kN and 30 kN. Results show that there existed three populations of voids in the measured <em>q</em> range. The intergranular voids with sizes of tens of nanometers were sensitive to low pressures (<15 kN) and presented a smooth interface with the TATB matrix. The intragranular voids with sizes of 7–8 nm exhibited a fairly small volume-filling ratio under high pressures (>15 kN), as indicated by the decrease in the volume fractal dimension. Porosities of the voids with sizes of 1–900 nm, which were determined by the pseudo-invariants obtained from the scattering data, decreased from 6% to 1% as the pressures increased from 1 kN to 30 kN. The response of these structural parameters to external pressures implies that the main densification mechanisms under die compression include the flow, fracturing, and plastic deformation of the TATB granules. This study provides a direct insight into the structural evolution of TATB during compression.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47969210","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}

引用次数: 0

Graphical Abstract 图形抽象

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/S2666-6472(23)00050-7

引用次数: 0

Research progress in thermal expansion characteristics of TATB based polymer bonded explosives TATB基聚合物粘结炸药热膨胀特性研究进展

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.09.003

Cong-mei Lin , Liang-fei Bai , Zhi-jian Yang , Fei-yan Gong , Yu-shi Wen

{"title":"Research progress in thermal expansion characteristics of TATB based polymer bonded explosives","authors":"Cong-mei Lin , Liang-fei Bai , Zhi-jian Yang , Fei-yan Gong , Yu-shi Wen","doi":"10.1016/j.enmf.2023.09.003","DOIUrl":"https://doi.org/10.1016/j.enmf.2023.09.003","url":null,"abstract":"<div><p>Under complex temperature variations, the irreversible thermal expansion of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) based polymer bonded explosives (PBXs) results in decreased shape stability, directly impacting mechanical properties, safety performance during storage and use. In recent years, extensive and thorough researches have seen carried out on the thermal expansion characteristics of TATB based explosives. This paper summarizes the thermal expansion characteristics of TATB based PBXs, the influencing factors, as well as their suppression methods. Starting with the distinctive crystal structure of TATB, the thermal expansion mechanism of TATB based PBXs is introduced, the microstructural evolution during the thermal expansion process is summarized, and the effects of thermal expansion on comprehensive performance are analyzed. More attention to the influencing factors of thermal expansion and control methods are paid. Existing challenges are summarized with the recommendation for further exploration into the irreversible expansion mechanism of TATB based PBXs. It point out several key directions for future development: design and control of TATB crystal structure, construction and development of novel composites with integrated structural-functional properties, as well as the application of negative thermal expansion functional materials.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71761197","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}

引用次数: 0

Large-scale scientific facilities: Vital tools to keep pushing the boundaries of science in energetic materials 大型科学设施:推动高能材料科学发展的重要工具

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.10.001

Guang-ai SUN , Shi-chun LI

引用次数: 0

Machine learning-based prediction and interpretation of decomposition temperatures of energetic materials 基于机器学习的含能材料分解温度预测与解释

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.09.001

Jun-nan Wu, Si-wei Song, Xiao-lan Tian, Yi Wang, Xiu-juan Qi

引用次数: 0

Polymeric nitrogen: A review of experimental synthesis method, structure properties and lattice dynamic characterization from large scientific facilities and extreme spectroscopy perspectives 高分子氮:从大型科研设备和极端光谱角度综述了高分子氮的实验合成方法、结构性质和晶格动力学表征

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.09.005

Li Lei, Jing-yi Liu, Heng-yuan Zhang

{"title":"Polymeric nitrogen: A review of experimental synthesis method, structure properties and lattice dynamic characterization from large scientific facilities and extreme spectroscopy perspectives","authors":"Li Lei, Jing-yi Liu, Heng-yuan Zhang","doi":"10.1016/j.enmf.2023.09.005","DOIUrl":"https://doi.org/10.1016/j.enmf.2023.09.005","url":null,"abstract":"<div><p>Single-bonded polymeric nitrogen (PN) synthesized under high pressure was highly delivered for its valuable application prospects on high-energy-density materials (HEDM) and profound effects for understanding the interaction behavior of simple diatomic. Since the 1980s, polymeric phases of nitrogen have displayed remarkable complexity under extreme conditions of pressure and temperature that fascinated theoreticians and experimentalists. The high-pressure X-ray diffraction (XRD) and Raman spectroscopy experiments on PN made it possible to elucidate their evolution, in particular, to measure important structural information through scientific facilities. Here, the synthesized PN hitherto, including cubic gauche nitrogen (cg-N), layered polymeric nitrogen (LP-N), hexagonal layered polymeric nitrogen (HLP-N), post-layered-polymeric nitrogen (PLP-N), and black phosphorous structure nitrogen (BP–N) are reviewed. The synthesized methods, diagnosed technologies, lattice dynamics, and experimental challenges are introduced, with a particular focus on their structural similarity and lattice dynamic characterization, and the Raman criterion for nitrogen polymerization is also given. Finally, we propose the expectation of developing free-electron laser (FEL) and high-pressure neutron technology which is a potential key in the research of fundamental elements under high pressure.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71761196","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}

引用次数: 0

A review of small angle scattering, neutron reflection, and neutron diffraction techniques for microstructural characterization of polymer-bonded explosives 小角散射、中子反射和中子衍射技术在聚合物粘结炸药微观结构表征中的研究进展

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.01.001

Liang-fei Bai , Xin-xi Li , Hao Li , Guang-ai Sun , Dong Liu , Zhan-yu wu , Mei Peng , Zhi-chao Zhu , Chao-qiang Huang , Fei-yan Gong , Shi-chun Li

{"title":"A review of small angle scattering, neutron reflection, and neutron diffraction techniques for microstructural characterization of polymer-bonded explosives","authors":"Liang-fei Bai , Xin-xi Li , Hao Li , Guang-ai Sun , Dong Liu , Zhan-yu wu , Mei Peng , Zhi-chao Zhu , Chao-qiang Huang , Fei-yan Gong , Shi-chun Li","doi":"10.1016/j.enmf.2023.01.001","DOIUrl":"10.1016/j.enmf.2023.01.001","url":null,"abstract":"<div><p>To better understand the structure-activity relationship and enhance the overall performance of polymer-bonded explosives (PBXs), the neutron and X-ray scattering techniques, which utilize neutron or X-ray radiation as probes, are unique and useful methods for quantifying the inherent hierarchical microstructures and components of PBXs. This review focuses on a series of scattering techniques and their typical applications in PBXs and includes a brief introduction of large neutron and X-ray scientific facilities in China. It describes the basic principles, instrumentation, sample environment, and empirical approaches of small-angle scattering (SAS), neutron reflection (NR), and neutron diffraction (ND). Additionally, it reviews common applications of these scattering techniques in the fields of PBXs. Combining the scattering techniques with complementary methods yields several valuable parameters that account for the microstructural features of PBXs. The combination can be used to establish multi-scale structure-activity relationships of PBXs and optimize the preparation process, numerical simulations, and performance prediction of PBXs. More efforts should be made to (1) gather the comprehensive multi-scale microstructural parameters for certain PBXs and add them to corresponding characteristic databases; (2) further investigate the dependence of the microstructural features on the preparation conditions of PBXs; (3) establish multi-factor correlations between the multi-scale microstructural features and the multiple performances obtained from experiments; (4) incorporate the microstructural parameters into various theoretical computational models.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46243500","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}

引用次数: 4

EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials EM数据库v1.0:用于数据驱动的高能材料发现的基准信息学平台

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.09.002

Xin Huang, Wen Qian, Jian Liu, Jun-hong Zhou, Chao-yang Zhang

{"title":"EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials","authors":"Xin Huang, Wen Qian, Jian Liu, Jun-hong Zhou, Chao-yang Zhang","doi":"10.1016/j.enmf.2023.09.002","DOIUrl":"https://doi.org/10.1016/j.enmf.2023.09.002","url":null,"abstract":"Large-scale data demonstrates great significance for the discovery of novel energetic materials (EMs). However, the open-source databases of EMs are not readily available. In pursuit of high-performance EMs before synthetic attempts in the laboratory, the theoretically predicted properties and experimental results that can be easily accessed are desired. Herein, a benchmark informatics platform of EMs, namely EM Database, has been developed for the purpose of data storage and sharing. EM Database v1.0 currently contains the properties of approximately 100000 unique compounds obtained through quantum chemistry (QC) calculations and the experimental results of about 10000 unique compounds extracted from literature. The QC data in the database were extracted via ground-state density functional calculations using the B3LYP/6-31G(d,p) method. These data include geometrical conformation, electronic structures, and predicted properties (i.e., crystal density, enthalpy of sublimation, molar heat of formation, detonation pressure, detonation velocity, detonation heat, and detonation volume) obtained using models of quantitative structure-property relationships. The experimental data were manually collected from literature and were then doubly curated by our project team members. These data include the physicochemical, thermal, combustion, detonation, spectra, and sensitivity properties. In this paper, we also discuss the techniques for constructing the EM Database and present the fundamental features of the database. The EM Database is expected to serve as an effective benchmark informatics platform for forthcoming research on EMs.","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135889387","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}

引用次数: 1

Structure-activity relationship analysis and molecular structure construction of fused tricyclic energetic molecules containing flexible ring 含柔性环的熔融三环高能分子构效关系分析及分子结构构建

Energetic Materials Frontiers Pub Date : 2023-09-01 DOI: 10.1016/j.enmf.2023.08.002

Jun-hao Shi, Hong-lei Xia, Si-wei Song, Si-tong Chen, Zi-wu Cai, Yu-teng Cao, Wen-quan Zhang

{"title":"Structure-activity relationship analysis and molecular structure construction of fused tricyclic energetic molecules containing flexible ring","authors":"Jun-hao Shi, Hong-lei Xia, Si-wei Song, Si-tong Chen, Zi-wu Cai, Yu-teng Cao, Wen-quan Zhang","doi":"10.1016/j.enmf.2023.08.002","DOIUrl":"10.1016/j.enmf.2023.08.002","url":null,"abstract":"<div><p>A simple, mild and efficient method was proposed to construct fused tricyclic skeletons based on Mannich reaction. This work not only develops a new method to construct the tricyclic skeletons effectively, but also provides a new insight into the fused tricyclic skeletons containing flexible ring, which will greatly contribute to the research and development of the tricyclic energetic compounds. The relationship of structure-activity was studied by weak interactions calculation, single crystal structures analysis, electrostatic potentials calculation. The experimental and theoretical investigations suggest that the fused tricyclic skeleton containing flexible ring possesses better thermal stability and can be derivatized more easily compared with the similar aromatic fused tricyclic skeleton. Besides, the energetic derivates based on the fused tricyclic skeleton containing flexible ring possess good comprehensive properties: <strong>2</strong> (<em>D</em> = 7726 m s<sup>−1</sup>, <em>p</em> = 22.7 GPa) and <strong>4</strong> (<em>D</em> = 8151 m s<sup>−1</sup>, <em>p</em> = 26.3 GPa). All these results suggest that the fused tricyclic skeleton containing flexible ring is an ideal candidate to construct energetic compounds.</p></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43754645","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}

引用次数: 0

Nitrogen-rich tetracyclic-based heterocyclic energetic materials 富氮四环基杂环含能材料

Energetic Materials Frontiers Pub Date : 2023-06-01 DOI: 10.1016/j.enmf.2023.05.003

Jie Tang, Hong-wei Yang, Guang-bin Cheng

引用次数: 1