Pub Date : 2024-12-01DOI: 10.1016/j.enmf.2024.07.001
Guan-chen Dong , Jia-lu Guan , Ling-hua Tan , Jing Lv , Xiao-na Huang , Guang-cheng Yang
1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies on research into intrinsic behavior under shock loading, which needs further investigation. Here, we study the shock response in oriented supercells of the highly anisotropic TATB based on reactive molecular dynamics simulations and multi-scale shock technique. Results demonstrate that the mechanical response primarily consists of adiabatic compression and plastic deformation. The system is more susceptible to be compressed rather than plastic deformed when shocked direction to the molecular layer at a 45° angle, resulting in the most obvious initial temperature increase. The chemical reaction pathways are similar in our simulations. Under shock loading, polymerization occurs first and then decomposition begins. However, the overall chemical kinetics response intensifies, as the angle between the shock direction and molecular layer decreases. Nonetheless, the rate of decomposition does not strictly correlate with shock direction. Moreover, clusters evolution shows different reactivity based on shock direction and velocity, which makes anisotropy weak at high shock velocity.
{"title":"Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations","authors":"Guan-chen Dong , Jia-lu Guan , Ling-hua Tan , Jing Lv , Xiao-na Huang , Guang-cheng Yang","doi":"10.1016/j.enmf.2024.07.001","DOIUrl":"10.1016/j.enmf.2024.07.001","url":null,"abstract":"<div><div>1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies on research into intrinsic behavior under shock loading, which needs further investigation. Here, we study the shock response in oriented supercells of the highly anisotropic TATB based on reactive molecular dynamics simulations and multi-scale shock technique. Results demonstrate that the mechanical response primarily consists of adiabatic compression and plastic deformation. The system is more susceptible to be compressed rather than plastic deformed when shocked direction to the molecular layer at a 45° angle, resulting in the most obvious initial temperature increase. The chemical reaction pathways are similar in our simulations. Under shock loading, polymerization occurs first and then decomposition begins. However, the overall chemical kinetics response intensifies, as the angle between the shock direction and molecular layer decreases. Nonetheless, the rate of decomposition does not strictly correlate with shock direction. Moreover, clusters evolution shows different reactivity based on shock direction and velocity, which makes anisotropy weak at high shock velocity.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 4","pages":"Pages 318-328"},"PeriodicalIF":3.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770485","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}
Pub Date : 2024-12-01DOI: 10.1016/j.enmf.2024.09.002
Hua-peng Liu , Qian-qian Wen , Wei Tang , Hong Wang , Xi-lin Yan
TATB-based polymer-bonded explosives (PBXs) exhibit intricate internal stress distributions due to crystal anisotropy. When diffraction techniques are employed to measure these internal residual stresses, it is critical to identify the discrepancy between the diffraction elastic constants (DEC) of particular crystal planes of a TATB-based PBX and the macroscopic elastic constant of the PBX. This study introduced various micromechanical models to describe the mechanical behavior of TATB-based PBXs, as well as assessing their accuracy in predicting the elastic properties of the PBXs and calculating the DECs of different crystal planes. Using in situ tensile experiments, this study obtained accurate DECs of the crystal plane of TATB-based PBXs and revised the residual stress measurements of the PBXs. The comparison between experimental results indicates that the two-phase and double-inclusion micromechanical models proposed in this study exhibit higher precision in predicting both the quasi-static mechanical properties of the PBXs and the DECs of the crystal plane. Furthermore, the DECs of the PBXs with high volume fractions of TATB are close to those of pure TATB crystals. Based on the established double-inclusion model, it can be inferred that the DECs of different crystal planes vary as a function of the TATB volume fraction. This study lays the foundation for profound analyses of the mechanical characteristics of TATB-based PBXs using diffraction techniques.
{"title":"Micromechanical models and experiments for diffractive elastic constants of TATB-based polymer-bonded explosives","authors":"Hua-peng Liu , Qian-qian Wen , Wei Tang , Hong Wang , Xi-lin Yan","doi":"10.1016/j.enmf.2024.09.002","DOIUrl":"10.1016/j.enmf.2024.09.002","url":null,"abstract":"<div><div>TATB-based polymer-bonded explosives (PBXs) exhibit intricate internal stress distributions due to crystal anisotropy. When diffraction techniques are employed to measure these internal residual stresses, it is critical to identify the discrepancy between the diffraction elastic constants (DEC) of particular crystal planes of a TATB-based PBX and the macroscopic elastic constant of the PBX. This study introduced various micromechanical models to describe the mechanical behavior of TATB-based PBXs, as well as assessing their accuracy in predicting the elastic properties of the PBXs and calculating the DECs of different crystal planes. Using in situ tensile experiments, this study obtained accurate DECs of the <span><math><mrow><mn>06</mn><mover><mn>2</mn><mo>‾</mo></mover></mrow></math></span> crystal plane of TATB-based PBXs and revised the residual stress measurements of the PBXs. The comparison between experimental results indicates that the two-phase and double-inclusion micromechanical models proposed in this study exhibit higher precision in predicting both the quasi-static mechanical properties of the PBXs and the DECs of the <span><math><mrow><mn>06</mn><mover><mn>2</mn><mo>‾</mo></mover></mrow></math></span> crystal plane. Furthermore, the DECs of the PBXs with high volume fractions of TATB are close to those of pure TATB crystals. Based on the established double-inclusion model, it can be inferred that the DECs of different crystal planes vary as a function of the TATB volume fraction. This study lays the foundation for profound analyses of the mechanical characteristics of TATB-based PBXs using diffraction techniques.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 4","pages":"Pages 343-352"},"PeriodicalIF":3.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143230256","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}
Pub Date : 2024-12-01DOI: 10.1016/j.enmf.2024.09.004
Bao-yue Guo , Ke-rong Ren , Xia-yin Ma , Gan Li , Cai-min Huang , Zhi-bin Li , Rong Chen
Metal/polymer reactive materials are inert under normal temperature and pressure conditions and possess a certain level of structural strength, allowing them to be fabricated into components such as fragments. However, under strong impact, they can undergo intense reactions and release a large amount of chemical energy. Al/PTFE is one of the most typical metal/polymer reactive materials. When reactive materials are used to make warhead fragments, they can deliver a significant amount of chemical energy to the target in addition to the kinetic energy damage. When used as the core of a PELE (Penetrator with Enhanced Lateral Efficiency) projectile, reactive materials can enhance the fragmentation of the projectile shell after penetrating the target, causing both physical and chemical damage. The reaction mechanism of these materials is complex, and it is difficult to directly monitor the chemical reaction process. The shock energy release process of reactive materials is different from the shock detonation process of traditional high explosives. Therefore, the existing reaction models describing the shock detonation process of explosives are not applicable to describe reactive substances. Consequently, understanding and describing the shock reaction characteristics of reactive materials on a macroscopic scale is crucial for promoting their engineering applications. Based on the plate impact experiments and thermal analysis of typical Al/PTFE reactive materials (with a mass ratio of Al to PTFE of 26.5:73.5), this paper proposes a phenomenological shock reaction model. The shock reaction model can describe the chemical reaction behavior of materials during shock compression. The mathematical expressions, programming implementation principles, and methods for obtaining model parameters of the shock reaction model are elaborated. At the same time, the shock reaction model is embedded into the material library of the LS-DYNA nonlinear dynamic simulation software as a secondary development. Numerical simulations of the behavior of Al/PTFE reactive materials in several typical applications are carried out. The results show that the shock reaction model can well describe the mechanical-thermal-chemical coupling behavior of Al/PTFE reactive materials under shock compression. This is of great significance for accelerating the engineering application of reactive materials in military fields such as weapon damage.
金属/聚合物反应材料在常温常压条件下是惰性的,并具有一定的结构强度,使其能够被制造成碎片等组件。然而,在强烈的冲击下,它们会发生激烈的反应,释放出大量的化学能。Al/PTFE是最典型的金属/聚合物反应材料之一。当使用反应性材料制造战斗部破片时,除了动能破坏外,还能向目标输送大量的化学能。反应材料作为PELE (Penetrator with Enhanced Lateral Efficiency)弹丸的核心材料,在穿透目标后可以增强弹壳的破片,造成物理和化学损伤。这些材料的反应机理复杂,难以对化学反应过程进行直接监测。反应物质的激波能量释放过程不同于传统烈性炸药的激波爆轰过程。因此,现有的描述炸药激波爆轰过程的反应模型不适用于描述反应性物质。因此,在宏观尺度上理解和描述反应材料的冲击反应特性对于促进其工程应用至关重要。基于典型Al/PTFE反应材料(Al/PTFE质量比为26.5:73.5)的板冲击实验和热分析,提出了一种现象学冲击反应模型。冲击反应模型可以描述材料在冲击压缩过程中的化学反应行为。阐述了冲击反应模型的数学表达式、编程实现原理和模型参数的获取方法。同时,将冲击反应模型作为二次开发嵌入到LS-DYNA非线性动态仿真软件的素材库中。对Al/PTFE反应材料在几种典型应用中的行为进行了数值模拟。结果表明,冲击反应模型能较好地描述Al/PTFE反应材料在冲击压缩下的力学-热-化学耦合行为。这对于加快反应材料在武器损伤等军事领域的工程应用具有重要意义。
{"title":"Shock reaction model for impact energy release behavior of Al/PTFE reactive material","authors":"Bao-yue Guo , Ke-rong Ren , Xia-yin Ma , Gan Li , Cai-min Huang , Zhi-bin Li , Rong Chen","doi":"10.1016/j.enmf.2024.09.004","DOIUrl":"10.1016/j.enmf.2024.09.004","url":null,"abstract":"<div><div>Metal/polymer reactive materials are inert under normal temperature and pressure conditions and possess a certain level of structural strength, allowing them to be fabricated into components such as fragments. However, under strong impact, they can undergo intense reactions and release a large amount of chemical energy. Al/PTFE is one of the most typical metal/polymer reactive materials. When reactive materials are used to make warhead fragments, they can deliver a significant amount of chemical energy to the target in addition to the kinetic energy damage. When used as the core of a PELE (Penetrator with Enhanced Lateral Efficiency) projectile, reactive materials can enhance the fragmentation of the projectile shell after penetrating the target, causing both physical and chemical damage. The reaction mechanism of these materials is complex, and it is difficult to directly monitor the chemical reaction process. The shock energy release process of reactive materials is different from the shock detonation process of traditional high explosives. Therefore, the existing reaction models describing the shock detonation process of explosives are not applicable to describe reactive substances. Consequently, understanding and describing the shock reaction characteristics of reactive materials on a macroscopic scale is crucial for promoting their engineering applications. Based on the plate impact experiments and thermal analysis of typical Al/PTFE reactive materials (with a mass ratio of Al to PTFE of 26.5:73.5), this paper proposes a phenomenological shock reaction model. The shock reaction model can describe the chemical reaction behavior of materials during shock compression. The mathematical expressions, programming implementation principles, and methods for obtaining model parameters of the shock reaction model are elaborated. At the same time, the shock reaction model is embedded into the material library of the LS-DYNA nonlinear dynamic simulation software as a secondary development. Numerical simulations of the behavior of Al/PTFE reactive materials in several typical applications are carried out. The results show that the shock reaction model can well describe the mechanical-thermal-chemical coupling behavior of Al/PTFE reactive materials under shock compression. This is of great significance for accelerating the engineering application of reactive materials in military fields such as weapon damage.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 4","pages":"Pages 329-342"},"PeriodicalIF":3.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143230257","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}
In this work, a high-throughput computation (HTC) and machine learning (ML) combined method was applied to identify the determining factors of the detonation velocity () and detonation pressure () of energetic molecules and screen potential high-energy molecules with acceptable stability in a high-throughput way. The HTC was performed based on 1725 sample molecules abstracted from a dataset of over 106 linear nitroaliphatics with 1- to 6-membered C backbones and three types of substituents, namely single nitro group (-NO2), nitroamine (-NNO2), and nitrate ester (-ONO2). ML models were established based on the HTC results to screen high-energy molecules and to identify the determining factors of and . Compared with quantum chemistry calculation results, the absolute relative errors of and obtained using the ML models were less than 3.63% and 5%, respectively. Furthermore, eight molecules with high energy and acceptable stability were selected as potential candidates. This study shows the high efficiency of the combination of HTC and ML in high-throughput screening.
{"title":"Identifying the determining factors of detonation properties for linear nitroaliphatics with high-throughput computation and machine learning","authors":"Wen Qian , Jing Huang , Shi-tai Guo , Bo-wen Duan , Wei-yu Xie , Jian Liu , Chao-yang Zhang","doi":"10.1016/j.enmf.2023.05.002","DOIUrl":"10.1016/j.enmf.2023.05.002","url":null,"abstract":"<div><div>In this work, a high-throughput computation (HTC) and machine learning (ML) combined method was applied to identify the determining factors of the detonation velocity (<span><math><mrow><msub><mi>v</mi><mi>d</mi></msub></mrow></math></span>) and detonation pressure (<span><math><mrow><msub><mi>p</mi><mi>d</mi></msub></mrow></math></span>) of energetic molecules and screen potential high-energy molecules with acceptable stability in a high-throughput way. The HTC was performed based on 1725 sample molecules abstracted from a dataset of over 10<sup>6</sup> linear nitroaliphatics with 1- to 6-membered C backbones and three types of substituents, namely single nitro group (-NO<sub>2</sub>), nitroamine (-NNO<sub>2</sub>), and nitrate ester (-ONO<sub>2</sub>). ML models were established based on the HTC results to screen high-energy molecules and to identify the determining factors of <span><math><mrow><msub><mi>v</mi><mi>d</mi></msub></mrow></math></span> and <span><math><mrow><msub><mi>p</mi><mi>d</mi></msub></mrow></math></span>. Compared with quantum chemistry calculation results, the absolute relative errors of <span><math><mrow><msub><mi>v</mi><mi>d</mi></msub></mrow></math></span> and <span><math><mrow><msub><mi>p</mi><mi>d</mi></msub></mrow></math></span> obtained using the ML models were less than 3.63% and 5%, respectively. Furthermore, eight molecules with high energy and acceptable stability were selected as potential candidates. This study shows the high efficiency of the combination of HTC and ML in high-throughput screening.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 4","pages":"Pages 283-292"},"PeriodicalIF":3.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43681792","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}
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.
{"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":"10.1016/j.enmf.2023.09.002","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 4","pages":"Pages 267-273"},"PeriodicalIF":3.3,"publicationDate":"2024-12-01","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":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-12-01DOI: 10.1016/j.enmf.2024.03.001
Wen-yu Zhou , Hua-rong Li , Yong Han , Liu Liu , Hong Yang , Yang Zhou
Fluoropolymers play a crucial role as binders in polymer-bonded explosive (PBX) formulations. However, there is a lack of clear understanding of the effects of increased fluoropolymer crystallinity on the shock response of PBXs in the service environment. This study investigated the shock Hugoniots of two widely applied fluoropolymer binders: (1) F2314 from China—a copolymer with a molar ratio of vinylidene fluoride (VDF) to chlorotrifluoroethylene (CTFE) of 1:4 and (2) F2313 from the United States, also known as Kel F-800, with a VDF to CTFE molar ratio of 1:3. The Hugoniot curves of both fluoropolymers were calculated based on equilibrium molecular dynamics (MD) and a mixing rule. Furthermore, the corresponding P–V curves were obtained through fitting using the Tait equation of state (EOS). Their calculated parameters, including zero-pressure bulk modulus (κo) and sound velocity (co), agreed well with experimental data. The results reveal that the Hugoniots of amorphous F2314 and F2313 exhibited negligible differences. However, increasing crystallinity significantly impacted the Hugoniot curves of both fluoropolymers, especially for F2314 with high crystallinity. The obtained macroscopic characteristic parameters, namely κo and co, exhibited an exponential dependence on crystallinity. Physically, this phenomenon can be attributed to a reduction in the compressible free volume of the fluoropolymers due to a more orderly chain arrangement. Additionally, under the same compression ratio, the shock temperature of the fluoropolymers increased with the crystallinity, posing potential safety risks to explosives. These findings establish a correlation between the crystallinity of fluoropolymers and the shock properties of PBXs, providing a theoretical reference for the formulation design of fluoropolymer-based PBXs.
{"title":"Effects of the crystallinity of fluoropolymer binders components in polymer-bonded explosives on shock Hugoniots: A computational study","authors":"Wen-yu Zhou , Hua-rong Li , Yong Han , Liu Liu , Hong Yang , Yang Zhou","doi":"10.1016/j.enmf.2024.03.001","DOIUrl":"10.1016/j.enmf.2024.03.001","url":null,"abstract":"<div><div>Fluoropolymers play a crucial role as binders in polymer-bonded explosive (PBX) formulations. However, there is a lack of clear understanding of the effects of increased fluoropolymer crystallinity on the shock response of PBXs in the service environment. This study investigated the shock Hugoniots of two widely applied fluoropolymer binders: (1) F2314 from China—a copolymer with a molar ratio of vinylidene fluoride (VDF) to chlorotrifluoroethylene (CTFE) of 1:4 and (2) F2313 from the United States, also known as Kel F-800, with a VDF to CTFE molar ratio of 1:3. The Hugoniot curves of both fluoropolymers were calculated based on equilibrium molecular dynamics (MD) and a mixing rule. Furthermore, the corresponding <em>P</em>–<em>V</em> curves were obtained through fitting using the Tait equation of state (EOS). Their calculated parameters, including zero-pressure bulk modulus (<em>κ</em><sub>o</sub>) and sound velocity (<em>c</em><sub>o</sub>), agreed well with experimental data. The results reveal that the Hugoniots of amorphous F2314 and F2313 exhibited negligible differences. However, increasing crystallinity significantly impacted the Hugoniot curves of both fluoropolymers, especially for F2314 with high crystallinity. The obtained macroscopic characteristic parameters, namely <em>κ</em><sub>o</sub> and <em>c</em><sub>o</sub>, exhibited an exponential dependence on crystallinity. Physically, this phenomenon can be attributed to a reduction in the compressible free volume of the fluoropolymers due to a more orderly chain arrangement. Additionally, under the same compression ratio, the shock temperature of the fluoropolymers increased with the crystallinity, posing potential safety risks to explosives. These findings establish a correlation between the crystallinity of fluoropolymers and the shock properties of PBXs, providing a theoretical reference for the formulation design of fluoropolymer-based PBXs.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 4","pages":"Pages 309-317"},"PeriodicalIF":3.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140128400","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}
Pub Date : 2024-09-01DOI: 10.1016/j.enmf.2024.03.002
Neutral polymer bonding agents (NPBAs) have proven highly effective in enhancing the interfacial bonding between the bonding matrix and nitramine explosives such as cyclic trimethylene trinitramine (RDX) and cyclic tetramethylene trinitramine (HMX). However, there is a lack of clear understanding of the mechanisms behind their interactions, and it has been found that NPBAs produce different interfacial bonding effects on RDX and HMX. To gain deeper insights into the molecular-scale interfacial interactions of nitramine explosives/NPBAs, this study investigated the molecular electrostatic potentials, intermolecular interactions, surface structural features, and interfacial adsorption of a NPBA onto nitramine explosives using the density functional theory and molecular dynamics (MD) technique. The results indicate that the N atom on the cyano group of the NPBA molecule can form weak hydrogen bonds C–H⋅⋅⋅NC and C–H⋅⋅⋅O with the H atoms in the RDX and HMX molecules. The strength of such weak hydrogen bonding interactions is affected by the electrostatic potential range of nitramine molecules. Additionally, the surface structure of the nitramine plays a critical role in the NPBA adsorption strength. Compared to HMX, RDX exhibits a narrower surface electrostatic potential range and smoother crystal surface, resulting in weaker intermolecular interactions between the NPBA and the RDX surface.
{"title":"Interactions between a neutral polymeric bonding agent and nitramine explosives and their influencing factors","authors":"","doi":"10.1016/j.enmf.2024.03.002","DOIUrl":"10.1016/j.enmf.2024.03.002","url":null,"abstract":"<div><div>Neutral polymer bonding agents (NPBAs) have proven highly effective in enhancing the interfacial bonding between the bonding matrix and nitramine explosives such as cyclic trimethylene trinitramine (RDX) and cyclic tetramethylene trinitramine (HMX). However, there is a lack of clear understanding of the mechanisms behind their interactions, and it has been found that NPBAs produce different interfacial bonding effects on RDX and HMX. To gain deeper insights into the molecular-scale interfacial interactions of nitramine explosives/NPBAs, this study investigated the molecular electrostatic potentials, intermolecular interactions, surface structural features, and interfacial adsorption of a NPBA onto nitramine explosives using the density functional theory and molecular dynamics (MD) technique. The results indicate that the N atom on the cyano group of the NPBA molecule can form weak hydrogen bonds C–H⋅⋅⋅N<img>C and C–H⋅⋅⋅O with the H atoms in the RDX and HMX molecules. The strength of such weak hydrogen bonding interactions is affected by the electrostatic potential range of nitramine molecules. Additionally, the surface structure of the nitramine plays a critical role in the NPBA adsorption strength. Compared to HMX, RDX exhibits a narrower surface electrostatic potential range and smoother crystal surface, resulting in weaker intermolecular interactions between the NPBA and the RDX surface.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 3","pages":"Pages 248-256"},"PeriodicalIF":3.3,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140128445","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}
Pub Date : 2024-09-01DOI: 10.1016/j.enmf.2024.04.002
Understanding the lattice evolution of hexanitrostilbene (HNS) is crucial for ensuring its safety and reliability under shock loading. However, the lack of in situ, real-time diagnostics has limited the availability of lattice parameters for shock-loaded explosives. In this study, we utilized dynamic X-ray diffraction technology to obtain the diffraction spectrum of laser shock-loaded HNS and to determine its temporal evolution. Additionally, by improving the laser energy, we initiated HNS and obtained the diffraction spectrum of detonation products during the detonation process. The experimental results showed the presence of a diamond structure in the detonation product, suggesting the existence of either diamond or diamond-like carbon. Our research not only elucidates the crystal structure of shock-loaded HNS and its detonation products but also provides an avenue for laboratory-scale investigations into dynamically loaded explosives, which furnishing an opportunity to unveil the underlying mechanism governing explosive dynamic response behavior.
了解己酮二苯乙烯(HNS)的晶格演变对于确保其在冲击载荷下的安全性和可靠性至关重要。然而,由于缺乏原位实时诊断技术,限制了冲击加载炸药晶格参数的可用性。在本研究中,我们利用动态 X 射线衍射技术获得了激光冲击加载 HNS 的衍射谱,并确定了其时间演变。此外,通过提高激光能量,我们启动了 HNS 并获得了引爆过程中引爆产物的衍射谱。实验结果表明,引爆产物中存在金刚石结构,这表明存在金刚石或类金刚石碳。我们的研究不仅阐明了冲击载荷 HNS 及其引爆产物的晶体结构,还为实验室规模的动态载荷炸药研究提供了途径,为揭示炸药动态响应行为的内在机制提供了机会。
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Pub Date : 2024-09-01DOI: 10.1016/j.enmf.2024.02.005
This study effectively synthesized thiazole-4-carbohydrazide (SZCA) and its ionic salt SZCA·HClO4 and energetic complex Cu(SZCA)2(ClO4)2 (ECC-1). The new compound SZCA, SZCA·HClO4 and ECC-1 were fully characterized through elemental analysis, infrared spectroscopy, 13C NMR spectroscopy and thermal stability analysis. The combustion heat of ECC-1 was measured by oxygen bomb calorimetry, and its detonation performance was predicted by Kamlet-Jacobs formula and EXPLO5, respectively. The mechanical sensitivity of ECC-1 was tested using BAM method. In particular, we comprehensively evaluated the initiation ability of ECC-1 through lead plate destruction experiment and laser initiation experiment. The results show that ECC-1 have a decomposition temperature of 236 °C, exhibits acceptable mechanical sensitivity (impact sensitivity: 3.4 J, friction sensitivity: 4 N), and decent detonation properties (D: 6.6 km s−1, P: 21.3 GPa). And ECC-1 could be initiated by a single-pulse laser (λ: 808 nm, P: 20 W, t: 3 ms), and successfully detonated the next charge, such as RDX and CL-20.
{"title":"A new sulfur-containing laser-sensitive primary explosive based on thiazole-4-carbohydrazide","authors":"","doi":"10.1016/j.enmf.2024.02.005","DOIUrl":"10.1016/j.enmf.2024.02.005","url":null,"abstract":"<div><div>This study effectively synthesized thiazole-4-carbohydrazide (SZCA) and its ionic salt SZCA·HClO<sub>4</sub> and energetic complex Cu(SZCA)<sub>2</sub>(ClO<sub>4</sub>)<sub>2</sub> (<strong>ECC-1</strong>). The new compound SZCA, SZCA·HClO<sub>4</sub> and <strong>ECC-1</strong> were fully characterized through elemental analysis, infrared spectroscopy, <sup>13</sup>C NMR spectroscopy and thermal stability analysis. The combustion heat of <strong>ECC-1</strong> was measured by oxygen bomb calorimetry, and its detonation performance was predicted by Kamlet-Jacobs formula and EXPLO5, respectively. The mechanical sensitivity of <strong>ECC-1</strong> was tested using BAM method. In particular, we comprehensively evaluated the initiation ability of <strong>ECC-1</strong> through lead plate destruction experiment and laser initiation experiment. The results show that <strong>ECC-1</strong> have a decomposition temperature of 236 °C, exhibits acceptable mechanical sensitivity (impact sensitivity: 3.4 J, friction sensitivity: 4 N), and decent detonation properties (<em>D</em>: 6.6 km s<sup>−1</sup>, <em>P</em>: 21.3 GPa). And <strong>ECC-1</strong> could be initiated by a single-pulse laser (λ: 808 nm, <em>P</em>: 20 W, <em>t</em>: 3 ms), and successfully detonated the next charge, such as RDX and CL-20.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 3","pages":"Pages 191-198"},"PeriodicalIF":3.3,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139886297","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}