Pub Date : 2023-11-29DOI: 10.1080/07370652.2023.2287466
Rajeev Ranjan, H. Murthy
Composite solid propellants (CSPs) are extensively used in solid rocket motors (SRMs) due to their excellent mechanical properties, stability, and high energy density. Lack of structural integrity ...
复合固体推进剂因其优异的力学性能、稳定性和高能量密度而广泛应用于固体火箭发动机。缺乏结构完整性……
{"title":"A review on material characterization of composite solid propellant","authors":"Rajeev Ranjan, H. Murthy","doi":"10.1080/07370652.2023.2287466","DOIUrl":"https://doi.org/10.1080/07370652.2023.2287466","url":null,"abstract":"Composite solid propellants (CSPs) are extensively used in solid rocket motors (SRMs) due to their excellent mechanical properties, stability, and high energy density. Lack of structural integrity ...","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138539853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-28DOI: 10.1080/07370652.2023.2287457
Benjamin D. Hirt, Chase W. Wernex, Alp Sehirlioglu, Metin Örnek, Steven F. Son
LiCoO2 (LCO) powders were protonated and their catalytic activity on the thermal decomposition of ammonium perchlorate (AP) was tested using differential scanning calorimetry and thermogravimetric ...
{"title":"Novel protonated LiCoO2 as a catalyst for the thermal decomposition of ammonium perchlorate","authors":"Benjamin D. Hirt, Chase W. Wernex, Alp Sehirlioglu, Metin Örnek, Steven F. Son","doi":"10.1080/07370652.2023.2287457","DOIUrl":"https://doi.org/10.1080/07370652.2023.2287457","url":null,"abstract":"LiCoO2 (LCO) powders were protonated and their catalytic activity on the thermal decomposition of ammonium perchlorate (AP) was tested using differential scanning calorimetry and thermogravimetric ...","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138539852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-16DOI: 10.1080/07370652.2023.2275198
Liying Dong, Yanqing Wu, Kun Yang, Junwu Zhu, Xiao Hou
Investigations on high-energy and low-vulnerability propellants can provide a better understanding for improving the operational effectiveness and survivability of strategic and tactical missiles. ...
对高能和低易损性推进剂的研究可以为提高战略和战术导弹的作战效能和生存能力提供更好的理解. ...
{"title":"Study on dynamic deformation-damage-ignition mechanism of GAP/RDX/TEGDN propellant","authors":"Liying Dong, Yanqing Wu, Kun Yang, Junwu Zhu, Xiao Hou","doi":"10.1080/07370652.2023.2275198","DOIUrl":"https://doi.org/10.1080/07370652.2023.2275198","url":null,"abstract":"Investigations on high-energy and low-vulnerability propellants can provide a better understanding for improving the operational effectiveness and survivability of strategic and tactical missiles. ...","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138539851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-11DOI: 10.1080/07370652.2023.2278538
Wei Zheng, Xue Yang, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu
ABSTRACTIn recent years, FOX-7 has attracted great interest due to its excellent performance. The initial decomposition mechanism of FOX-7 (ε phase) at high temperature and pressure is simulated by ab initio molecular dynamics. We mainly studied the initial reaction of FOX-7 under extreme conditions of 10 GPa and 700-3000 K. When the pressure is constant, FOX-7 shows different decomposition mechanisms as the temperature increases. At lower temperatures, hydrogen is transferred first. As the temperature increases, the transfer of hydrogen and the breakage of the C-NO2 bond leading to the generation of acid are the main initial decomposition pathways. The energy barrier for hydrogen transfer is lower than that of C-NO2 bond breaking, which was confirmed by a single-molecule transition state search. Thus, the correctness of the decomposition mechanism obtained by molecular dynamics is proved. Different from previous studies, this paper considers both temperature and higher pressure, providing a reference for the initial reaction mechanism of FOX-7 under extreme conditions.KEYWORDS: Ab initio molecular dynamicsFOX-7initial decomposition mechanism AcknowledgmentsThis work was supported by the National Natural Science Foundation of China (Grant No. 12072299).Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe data that support the findings of this study are available from the corresponding author upon reasonable request and available within the article.Additional informationFundingThe work was supported by the National Natural Science Foundation of China [12072299].
{"title":"The initial reaction mechanism of FOX-7 under high temperature and high pressure","authors":"Wei Zheng, Xue Yang, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu","doi":"10.1080/07370652.2023.2278538","DOIUrl":"https://doi.org/10.1080/07370652.2023.2278538","url":null,"abstract":"ABSTRACTIn recent years, FOX-7 has attracted great interest due to its excellent performance. The initial decomposition mechanism of FOX-7 (ε phase) at high temperature and pressure is simulated by ab initio molecular dynamics. We mainly studied the initial reaction of FOX-7 under extreme conditions of 10 GPa and 700-3000 K. When the pressure is constant, FOX-7 shows different decomposition mechanisms as the temperature increases. At lower temperatures, hydrogen is transferred first. As the temperature increases, the transfer of hydrogen and the breakage of the C-NO2 bond leading to the generation of acid are the main initial decomposition pathways. The energy barrier for hydrogen transfer is lower than that of C-NO2 bond breaking, which was confirmed by a single-molecule transition state search. Thus, the correctness of the decomposition mechanism obtained by molecular dynamics is proved. Different from previous studies, this paper considers both temperature and higher pressure, providing a reference for the initial reaction mechanism of FOX-7 under extreme conditions.KEYWORDS: Ab initio molecular dynamicsFOX-7initial decomposition mechanism AcknowledgmentsThis work was supported by the National Natural Science Foundation of China (Grant No. 12072299).Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe data that support the findings of this study are available from the corresponding author upon reasonable request and available within the article.Additional informationFundingThe work was supported by the National Natural Science Foundation of China [12072299].","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135042865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-09DOI: 10.1080/07370652.2023.2275199
Luoxia Cao, Hong Yang, Yang Zhou, Mingfeng Tang, Shengnan Wang, Huarong Li, Yong Han
ABSTRACTThe crack behaviors under complex stress states are very important for the safety of polymer-bonded explosives (PBXs) under accidental stimulations, but their accurate description is a challenge. Due to the advances of tracking discontinuities and multi-fields coupling, the phase-field model for complex fracture phenomena is attracting significant interest recently. Conventional phase-field fracture models are tension-compression symmetric or based on volumetric-deviatoric strain energy split, and these conventional phase-field models may lead to unrealistic fracture patterns, which hinders its further application in PBX fracture simulations. In this work, we present an extended, tension-compression asymmetric phase-field fracture model for PBXs, which distinguishes the contributions of tensile and compressive stresses to damage driving energy, and couples the mechanism of mechanical degradation and energy-driving cracking diffusion. We implemented our improved phase-field fracture model into finite element calculations and compared the simulation results with the conventional tension-compression symmetric phase-field fracture model and volumetric-deviatoric strain energy split phase-field fracture model by simulating PBX specimens under static loadings. The results show that our model not only accurately depicts the tensile and compressive cracks, but also describes compression-assisted cracking while suppressing unrealistic damage nucleation caused by small amplitudes of local compressive stresses, making it a very efficient way of describing PBX cracking under complex stress states. This new model is both mathematically and physically concise, and convenient for numerical implementation. Moreover, the novel model can be naturally extended to simulate shock-induced dynamic and/or coupled fracture of PBXs because of its feasibilities for dynamic extension and multi-field coupling.KEYWORDS: Finite element methodphase-field fracturepolymer-bonded explosivesstrain energy decompositiontension-compression asymmetry AcknowledgmentsThe corresponding author acknowledges the financial support from National Natural Science Foundation of China (Grant No. 12202415).Disclosure statementNo potential conflict of interest was reported by the author(s).Supplementary materialSupplemental data for this article can be accessed online at https://doi.org/10.1080/07370652.2023.2275199Additional informationFundingThis work was supported by the National Natural Science Foundation of China [12202415].
{"title":"A robust tension-compression asymmetric phase-field fracture model for describing PBX cracking under complex stress states","authors":"Luoxia Cao, Hong Yang, Yang Zhou, Mingfeng Tang, Shengnan Wang, Huarong Li, Yong Han","doi":"10.1080/07370652.2023.2275199","DOIUrl":"https://doi.org/10.1080/07370652.2023.2275199","url":null,"abstract":"ABSTRACTThe crack behaviors under complex stress states are very important for the safety of polymer-bonded explosives (PBXs) under accidental stimulations, but their accurate description is a challenge. Due to the advances of tracking discontinuities and multi-fields coupling, the phase-field model for complex fracture phenomena is attracting significant interest recently. Conventional phase-field fracture models are tension-compression symmetric or based on volumetric-deviatoric strain energy split, and these conventional phase-field models may lead to unrealistic fracture patterns, which hinders its further application in PBX fracture simulations. In this work, we present an extended, tension-compression asymmetric phase-field fracture model for PBXs, which distinguishes the contributions of tensile and compressive stresses to damage driving energy, and couples the mechanism of mechanical degradation and energy-driving cracking diffusion. We implemented our improved phase-field fracture model into finite element calculations and compared the simulation results with the conventional tension-compression symmetric phase-field fracture model and volumetric-deviatoric strain energy split phase-field fracture model by simulating PBX specimens under static loadings. The results show that our model not only accurately depicts the tensile and compressive cracks, but also describes compression-assisted cracking while suppressing unrealistic damage nucleation caused by small amplitudes of local compressive stresses, making it a very efficient way of describing PBX cracking under complex stress states. This new model is both mathematically and physically concise, and convenient for numerical implementation. Moreover, the novel model can be naturally extended to simulate shock-induced dynamic and/or coupled fracture of PBXs because of its feasibilities for dynamic extension and multi-field coupling.KEYWORDS: Finite element methodphase-field fracturepolymer-bonded explosivesstrain energy decompositiontension-compression asymmetry AcknowledgmentsThe corresponding author acknowledges the financial support from National Natural Science Foundation of China (Grant No. 12202415).Disclosure statementNo potential conflict of interest was reported by the author(s).Supplementary materialSupplemental data for this article can be accessed online at https://doi.org/10.1080/07370652.2023.2275199Additional informationFundingThis work was supported by the National Natural Science Foundation of China [12202415].","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135242406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-06DOI: 10.1080/07370652.2023.2275201
Shijiao Li, Kai Han, Chenyang Li, Haoxing Cao, Kaixin Tan, Jianquan Jing, Fubing Gao, Chongwei An, Bidong Wu
ABSTRACTUsing 3D direct writing technology, a small critical size explosive ink formula was designed using polyvinyl alcohol (PVA) aqueous solution and phenolic resin (PF) ethanol solution as a two-component bonding system, and CL-20 as the main explosive. In particular, we investigated the influence of the CL-20 solid content on the micro-size detonation performance. Preliminary research shows that when the content of the main explosive in the explosive ink is less than 92%, the detonation velocity increases with the increase of the content, and the detonation critical size decreases with the increase of the content. The micromorphology, molding density, explosive crystal form, mechanical sensitivity, thermal stability and detonation corner of the molded samples were tested and characterized. The results show that the internal particle distribution of the printed molded sample is uniform, without cracks and fractures, the crystal form remains ε-type, the mechanical sensitivity and thermal stability are reduced, and the detonation velocity after molding with 92% explosive ink reaches 7281m·s-1, which is critical The detonation size is 1×0.027mm, and the detonation angle can reach up to 160°, showing excellent micro-size detonation performance. KEYWORDS: CL-20detonation performancedirect writingexplosive inkmicro-size Disclosure statementNo potential conflict of interest was reported by the author(s).
{"title":"Design of PVA/PF/CL-20 explosive ink with small critical size and research on micro-sized detonation performance","authors":"Shijiao Li, Kai Han, Chenyang Li, Haoxing Cao, Kaixin Tan, Jianquan Jing, Fubing Gao, Chongwei An, Bidong Wu","doi":"10.1080/07370652.2023.2275201","DOIUrl":"https://doi.org/10.1080/07370652.2023.2275201","url":null,"abstract":"ABSTRACTUsing 3D direct writing technology, a small critical size explosive ink formula was designed using polyvinyl alcohol (PVA) aqueous solution and phenolic resin (PF) ethanol solution as a two-component bonding system, and CL-20 as the main explosive. In particular, we investigated the influence of the CL-20 solid content on the micro-size detonation performance. Preliminary research shows that when the content of the main explosive in the explosive ink is less than 92%, the detonation velocity increases with the increase of the content, and the detonation critical size decreases with the increase of the content. The micromorphology, molding density, explosive crystal form, mechanical sensitivity, thermal stability and detonation corner of the molded samples were tested and characterized. The results show that the internal particle distribution of the printed molded sample is uniform, without cracks and fractures, the crystal form remains ε-type, the mechanical sensitivity and thermal stability are reduced, and the detonation velocity after molding with 92% explosive ink reaches 7281m·s-1, which is critical The detonation size is 1×0.027mm, and the detonation angle can reach up to 160°, showing excellent micro-size detonation performance. KEYWORDS: CL-20detonation performancedirect writingexplosive inkmicro-size Disclosure statementNo potential conflict of interest was reported by the author(s).","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135634320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-03DOI: 10.1080/07370652.2023.2275192
Ning Liu, Yang-Ying Li, Wen-Tao Hu
ABSTRACTResearch on CL-20-based aluminized explosives formulation and equipment application shows a critical research avenue. When these explosives are damaged, it affects safety, detonation stability, and reliability, which, in turn, impacts weapon system longevity, safety, and combat effectiveness. However, only some studies have explored the mechanical properties due to their complexity. This paper improves the existing models based on experimental data and a modified genetic algorithm. We obtain a more generalized description of theoretical equations, considering the strain-rate effect, which can better match macro-scale experimental results. Then, we compare laboratory and numerical experiments to investigate the static and dynamic characteristics at the mesoscale. As the theory of sound predicted, the distribution characteristics of stress, plastic strain, and density align with stress wave paths. Notably, local maxima approximately correlate with strain rate and compression effects. Boundary conditions also matter, which researchers should consider during practical engineering verification and application to avoid misleading conclusions.KEYWORDS: CL-20-based aluminized explosiveslaboratory and numerical experiment studiesmechanical properties at the macro- and meso-scalestatic and dynamic characteristics AcknowledgmentsThis work was financially supported by the National Natural Science Foundation of China (Grant No. 41804134) and the Fundamental Research Funds for the Central Universities of China (Grant No. buctrc 202202). We also would like to thank the editors and the anonymous reviewers for their insightful feedback.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThe work was supported by National Natural Science Foundation of China [41804134]; Fundamental Research Funds for the Central Universities of China [buctrc202202].
{"title":"Static and dynamic characteristics of CL-20-based aluminized explosives: laboratory and numerical experiments","authors":"Ning Liu, Yang-Ying Li, Wen-Tao Hu","doi":"10.1080/07370652.2023.2275192","DOIUrl":"https://doi.org/10.1080/07370652.2023.2275192","url":null,"abstract":"ABSTRACTResearch on CL-20-based aluminized explosives formulation and equipment application shows a critical research avenue. When these explosives are damaged, it affects safety, detonation stability, and reliability, which, in turn, impacts weapon system longevity, safety, and combat effectiveness. However, only some studies have explored the mechanical properties due to their complexity. This paper improves the existing models based on experimental data and a modified genetic algorithm. We obtain a more generalized description of theoretical equations, considering the strain-rate effect, which can better match macro-scale experimental results. Then, we compare laboratory and numerical experiments to investigate the static and dynamic characteristics at the mesoscale. As the theory of sound predicted, the distribution characteristics of stress, plastic strain, and density align with stress wave paths. Notably, local maxima approximately correlate with strain rate and compression effects. Boundary conditions also matter, which researchers should consider during practical engineering verification and application to avoid misleading conclusions.KEYWORDS: CL-20-based aluminized explosiveslaboratory and numerical experiment studiesmechanical properties at the macro- and meso-scalestatic and dynamic characteristics AcknowledgmentsThis work was financially supported by the National Natural Science Foundation of China (Grant No. 41804134) and the Fundamental Research Funds for the Central Universities of China (Grant No. buctrc 202202). We also would like to thank the editors and the anonymous reviewers for their insightful feedback.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThe work was supported by National Natural Science Foundation of China [41804134]; Fundamental Research Funds for the Central Universities of China [buctrc202202].","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135869008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ABSTRACTThe cook-off tests and numerical simulations were carried out on the HMX-based PBX to study the influence of binder content on the cook-off response characteristics of PBX. The temperature change history of the powder column was obtained, and the change in temperature due to crystal transformation was observed. The response temperature of the column was obtained. In addition, the results showed that the response temperature of the PBX decreased with the increase of the binder content. Under the same binder content, the damage to a slow cook-off bomb was higher than that of a fast cook-off bomb. In the fast cook-off test, the cook-off response temperature of the HMX-based PBX was 310.3 ℃~322.5 ℃ The critical Estane content when the response grade was combustion was 5%. Under the slow cook-off conditions, the response temperature was 260.8 ℃ ~278.6 ℃. The critical Estane content when the response grade was combustion was 7%. Numerical simulation results proved that adding binder would cause a temperature drop due to the crystal transformation. The higher the binder content, the more noticeable this phenomenon was. The maximum error between the numerical simulation and the test results did not exceed 6.5%. KEYWORDS: Binder contentcook-off testscrystal transformationHMX-based PBXnumerical simulation Disclosure StatementNo potential conflict of interest was reported by the author(s).Additional informationFundingThe authors would like to acknowledge [Shanxi Science and Technology Department] grant number [20210302124210] to provide funds for conducting experiments.
{"title":"Study on the effect of binder content on the cook-off response characteristics of HMX-based PBX","authors":"Bing-Xv Qiao, Zeng-You Liang, Tong-Tong Zhou, Hao-Qiang Gao, Xiao-Ru Ji, Chao-Hui Tong","doi":"10.1080/07370652.2023.2275203","DOIUrl":"https://doi.org/10.1080/07370652.2023.2275203","url":null,"abstract":"ABSTRACTThe cook-off tests and numerical simulations were carried out on the HMX-based PBX to study the influence of binder content on the cook-off response characteristics of PBX. The temperature change history of the powder column was obtained, and the change in temperature due to crystal transformation was observed. The response temperature of the column was obtained. In addition, the results showed that the response temperature of the PBX decreased with the increase of the binder content. Under the same binder content, the damage to a slow cook-off bomb was higher than that of a fast cook-off bomb. In the fast cook-off test, the cook-off response temperature of the HMX-based PBX was 310.3 ℃~322.5 ℃ The critical Estane content when the response grade was combustion was 5%. Under the slow cook-off conditions, the response temperature was 260.8 ℃ ~278.6 ℃. The critical Estane content when the response grade was combustion was 7%. Numerical simulation results proved that adding binder would cause a temperature drop due to the crystal transformation. The higher the binder content, the more noticeable this phenomenon was. The maximum error between the numerical simulation and the test results did not exceed 6.5%. KEYWORDS: Binder contentcook-off testscrystal transformationHMX-based PBXnumerical simulation Disclosure StatementNo potential conflict of interest was reported by the author(s).Additional informationFundingThe authors would like to acknowledge [Shanxi Science and Technology Department] grant number [20210302124210] to provide funds for conducting experiments.","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135272122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-31DOI: 10.1080/07370652.2023.2268077
Qian Liu, Wenhuan Jiang, Yu Liu, Quntao Huang, Shengyu Guo, Yongmei Wei, Jianping Wu, Fei Zhang, Pu Zhang, Chongwei An
ABSTRACTSolubility prediction and intermolecular interaction of four explosives (1,3,5-Trinitroperhydro-1,3,5-triazine,ε‑2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane, 3-Nitro-1,2,4-triazolin-5-one，3,4-dinitro-1 H-pyrazole) are researched by the Conductor-like Screening Model – Realistic solvents (COSMO-RS). The results show that the study of σ-surface and σ-profile can qualitatively analyze the potential mechanism of the dissolution behavior of four explosives in the studied solvents. COSMO-RS can accurately predict the solubility of four explosives in the studied solvents, but some of the predicted solubility is different from the experimental solubility, and the deviation between the predicted solubility and the experimental solubility was analyzed. The molecular interaction energy between explosive molecules and solvent partially reveals the internal mechanism of the dissolution of explosives, however, the solvation of the four explosives is a complex process that requires the synthesis of various molecular interactions. This has a great effect on the study of solvation of explosives, and it is of great significance for solvent screening of other explosives molecules.KEYWORDS: COSMO-RSexplosivesintermolecular interaction energysolubility Disclosure statementNo potential conflict of interest was reported by the author(s).
{"title":"Solubility prediction and intermolecular interaction energies of four explosives in the studied solvents at different temperatures","authors":"Qian Liu, Wenhuan Jiang, Yu Liu, Quntao Huang, Shengyu Guo, Yongmei Wei, Jianping Wu, Fei Zhang, Pu Zhang, Chongwei An","doi":"10.1080/07370652.2023.2268077","DOIUrl":"https://doi.org/10.1080/07370652.2023.2268077","url":null,"abstract":"ABSTRACTSolubility prediction and intermolecular interaction of four explosives (1,3,5-Trinitroperhydro-1,3,5-triazine,ε‑2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane, 3-Nitro-1,2,4-triazolin-5-one，3,4-dinitro-1 H-pyrazole) are researched by the Conductor-like Screening Model – Realistic solvents (COSMO-RS). The results show that the study of σ-surface and σ-profile can qualitatively analyze the potential mechanism of the dissolution behavior of four explosives in the studied solvents. COSMO-RS can accurately predict the solubility of four explosives in the studied solvents, but some of the predicted solubility is different from the experimental solubility, and the deviation between the predicted solubility and the experimental solubility was analyzed. The molecular interaction energy between explosive molecules and solvent partially reveals the internal mechanism of the dissolution of explosives, however, the solvation of the four explosives is a complex process that requires the synthesis of various molecular interactions. This has a great effect on the study of solvation of explosives, and it is of great significance for solvent screening of other explosives molecules.KEYWORDS: COSMO-RSexplosivesintermolecular interaction energysolubility Disclosure statementNo potential conflict of interest was reported by the author(s).","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135928929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-30DOI: 10.1080/07370652.2023.2275204
Cao Yunshan, Li Lan, You Ting, Pei Chonghua, Duan Xiaohui
ABSTRACTNanostructured energetic materials have attracted considerable research interests during the past decades because of their improved performances in thermal decomposition and combustion. In this work, a porous nanosheet structure of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate (TKX-50) has been fabricated by a facile ice templating strategy, which is based on the self-assembly of TKX-50 during rapid recrystallization. Thermal decomposition properties were determined by differential scanning calorimetry/thermogravimetry (DSC/TG) and TG-FTIR analyses. The laser-ignited and constant-volume combustions and mechanical sensitivity were conducted. As-prepared TKX-50 mainly presents porous nanosheets (NS-TKX-50) assembled by the secondary nanoparticles. NS-TKX-50 is typical of mesoporous materials with high specific surface area and pore volume. Compared with raw material, NS-TKX-50 exhibits lower thermal decomposition peak temperature and higher active energy. In thermal decomposition process, a great deal of gaseous products have been generated in a very narrow temperature range. These thermal decomposition features suggest a quick energy-release rate and high energy output. Contrary to incomplete combustion of raw material, NS-TKX-50 shows high-efficiency and self-sustaining laser-ignited combustion feature with a drastically decreased ignition threshold. And its pressurization rate and peak pressure are remarkably increased. Sensitivity results confirmed the visibly reduced impact and friction sensitivity of NS-TKX-50.KEYWORDS: Ice-templatinglaser-ignited combustionporous nanosheetthermal decompositionTKX-50 AcknowledgmentsThis work was financially supported by National Natural Science Foundation of China (No. 22075230).Disclosure statementThe authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.Additional informationFundingThe work was supported by the National Natural Science Foundation of China [22075230].
{"title":"Porous nanosheets of TKX-50 by ice-templating strategy with excellent thermal decomposition and combustion properties","authors":"Cao Yunshan, Li Lan, You Ting, Pei Chonghua, Duan Xiaohui","doi":"10.1080/07370652.2023.2275204","DOIUrl":"https://doi.org/10.1080/07370652.2023.2275204","url":null,"abstract":"ABSTRACTNanostructured energetic materials have attracted considerable research interests during the past decades because of their improved performances in thermal decomposition and combustion. In this work, a porous nanosheet structure of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate (TKX-50) has been fabricated by a facile ice templating strategy, which is based on the self-assembly of TKX-50 during rapid recrystallization. Thermal decomposition properties were determined by differential scanning calorimetry/thermogravimetry (DSC/TG) and TG-FTIR analyses. The laser-ignited and constant-volume combustions and mechanical sensitivity were conducted. As-prepared TKX-50 mainly presents porous nanosheets (NS-TKX-50) assembled by the secondary nanoparticles. NS-TKX-50 is typical of mesoporous materials with high specific surface area and pore volume. Compared with raw material, NS-TKX-50 exhibits lower thermal decomposition peak temperature and higher active energy. In thermal decomposition process, a great deal of gaseous products have been generated in a very narrow temperature range. These thermal decomposition features suggest a quick energy-release rate and high energy output. Contrary to incomplete combustion of raw material, NS-TKX-50 shows high-efficiency and self-sustaining laser-ignited combustion feature with a drastically decreased ignition threshold. And its pressurization rate and peak pressure are remarkably increased. Sensitivity results confirmed the visibly reduced impact and friction sensitivity of NS-TKX-50.KEYWORDS: Ice-templatinglaser-ignited combustionporous nanosheetthermal decompositionTKX-50 AcknowledgmentsThis work was financially supported by National Natural Science Foundation of China (No. 22075230).Disclosure statementThe authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.Additional informationFundingThe work was supported by the National Natural Science Foundation of China [22075230].","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136067532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：