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Impact of temperature and humidity on the thermal decomposition behavior and the ignition characteristics of Si-based pyrotechnic delay composition 温度和湿度对硅基烟火延迟剂热分解行为和点火特性的影响
IF 3.6
FirePhysChem Pub Date : 2026-02-01 Epub Date: 2025-06-20 DOI: 10.1016/j.fpc.2025.06.003
Slimane Bekhouche , Amir Abdelaziz , Ahmed Fouzi Tarchoun , Widad Benchaa , Salim Chelouche , Fateh Chalgoum , Mohammed Jouini , Weiqiang Pang , Djalal Trache
{"title":"Impact of temperature and humidity on the thermal decomposition behavior and the ignition characteristics of Si-based pyrotechnic delay composition","authors":"Slimane Bekhouche ,&nbsp;Amir Abdelaziz ,&nbsp;Ahmed Fouzi Tarchoun ,&nbsp;Widad Benchaa ,&nbsp;Salim Chelouche ,&nbsp;Fateh Chalgoum ,&nbsp;Mohammed Jouini ,&nbsp;Weiqiang Pang ,&nbsp;Djalal Trache","doi":"10.1016/j.fpc.2025.06.003","DOIUrl":"10.1016/j.fpc.2025.06.003","url":null,"abstract":"<div><div>This study focuses on analyzing the degradation, ignition, and combustion behavior of a silicon (Si)-based pyrotechnic delay mixture. A comparative analysis is conducted between a fresh sample and one exposed to accelerated aging conditions at a constant temperature of 65 °C and 85% relative humidity for 120 days. The findings indicate that the average burning rate decreases by factors of 1.3 and 2.2 for the thermally aged and moisture-exposed samples, respectively. Furthermore, in comparison to the unaged composition, the total energy output is reduced by 38.5% and 66% for the thermally aged and moisture-affected samples, respectively. TG analysis shows that humidity and thermal aging act as catalysts, accelerating the decomposition reactions and reducing the decomposition onset temperature by approximately 1–4 °C. TGA/DTG analysis reveals a multiple-stage reaction process, including binder decomposition, oxidizer pre-decomposition, and combustion of the pyrotechnic composition. Thermal analysis, incorporating the peak deconvolution technique, identified sub-reactions occurring within the primary exothermic process, including #1 (Si and Pb<sub>3</sub>O<sub>4</sub>), and #2 (Si, Pb<sub>3</sub>O<sub>4</sub>, and BaCrO<sub>4</sub>). The activation energy (<em>E</em><sub>a</sub>) of the second combustion stage displays a slightly higher value for the aged samples compared to the fresh composition.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 9-17"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070735","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
Properties of high-energy propellants based on oxygen-enriched thermoplastic elastomer binders 基于富氧热塑性弹性体粘结剂的高能推进剂性能研究
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-02-19 DOI: 10.1016/j.fpc.2025.02.003
Vladica S Bozic
{"title":"Properties of high-energy propellants based on oxygen-enriched thermoplastic elastomer binders","authors":"Vladica S Bozic","doi":"10.1016/j.fpc.2025.02.003","DOIUrl":"10.1016/j.fpc.2025.02.003","url":null,"abstract":"<div><div>Composite propellants are widely used in applications ranging from gas generators and small rockets to large rocket systems in space programs. This study presents a novel thermoplastic elastomer (TPE) binder system based on oxygen-enriched polyether-block-amide (PEBA) copolymer, designed to enhance the performance of composite propellants while reducing waste and environmental impact. Fourier transform infrared (FTIR) spectroscopy and differential scanning calorimetry (DSC) were used to characterize the TPE binder, revealing favorable thermal and structural properties. The burning rate of propellants incorporating this binder was evaluated using ammonium perchlorate (AP) oxidizer of varying particle sizes and aluminum (Al), with and without the addition of lithium fluoride as a burning-rate modifier. Results demonstrate that the oxidizer particle size significantly affects the burning rate, and lithium fluoride effectively reduces it, depending on its concentration in the propellant formulation. Compared to traditional hydroxyl‑terminated polybutadiene (HTPB)-based systems, propellants formulated with the PEBA-based binder exhibit improved energy performance, comparable burning rates, and advantageous processing and aging characteristics, all at a reduced cost.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 471-477"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537581","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
Unraveling the role of ammonium perchlorate on the thermal properties and degradation kinetics of NPS-DEGDN energetic composite 高氯酸铵对NPS-DEGDN含能复合材料热性能和降解动力学的影响
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-02-12 DOI: 10.1016/j.fpc.2025.02.002
Nassima Sahnoun , Amir Abdelaziz , Memdouh Chebbah , Ahmed Fouzi Tarchoun , Hani Boukeciat , Yash Pal , Weiqiang Pang , Djalal Trache
{"title":"Unraveling the role of ammonium perchlorate on the thermal properties and degradation kinetics of NPS-DEGDN energetic composite","authors":"Nassima Sahnoun ,&nbsp;Amir Abdelaziz ,&nbsp;Memdouh Chebbah ,&nbsp;Ahmed Fouzi Tarchoun ,&nbsp;Hani Boukeciat ,&nbsp;Yash Pal ,&nbsp;Weiqiang Pang ,&nbsp;Djalal Trache","doi":"10.1016/j.fpc.2025.02.002","DOIUrl":"10.1016/j.fpc.2025.02.002","url":null,"abstract":"<div><div>Double-base energetic composites have garnered substantial attention, particularly in aerospace, rocket, and missile applications. This class of materials offers diverse burning rates, high specific impulses, exceptional operational performance, and robust mechanical properties. In this study, we present a novel energetic composite produced by integrating ammonium perchlorate (AP) into a double-base energetic matrix composed of potato nitrostarch (NPS) and diethylene glycol dinitrate (DEGDN). The optimal composition of AP@NPS-DEGDN was determined through theoretical performance calculations using CEA-NASA program. The structural and morphological properties of the obtained composite were analyzed using FTIR and SEM techniques. The results indicated that the addition of AP did not modify the chemical structure of the baseline composite NPS-DEGDN. The thermal analysis by TGA revealed that the incorporation of 50 wt.% of AP enhanced the decomposition of the NPS-DEGDN matrix, while the NPS-DEGDN matrix simultaneously promoted the decomposition of AP. The DSC results indicated that the decomposition peak temperatures of the AP@NPS-DEGDN composite shifted to lower values, compared to the NPS-DEGDN matrix, highlighting the synergistic catalytic effect between the ingredients with an increase in heat release during the decomposition. Finally, the impact of various compounds on the thermal decomposition kinetics of AP@NPS-DEGDN was investigated using advanced model-free kinetic approaches, which revealed a significant reduction in the activation energy barrier, confirming the pronounced catalytic effect across the different decomposition stages of AP@NPS-DEGDN. These findings underscore the potential of the developed AP@NPS-DEGDN composite as a promising candidate for advanced energetic applications.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 448-461"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537583","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
Probing the effect of activated carbon-based metal oxides on the thermocatalytic decomposition of energetic NC-DEGDN formulation 探讨活性炭基金属氧化物对含能NC-DEGDN配方热催化分解的影响
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-03-05 DOI: 10.1016/j.fpc.2025.03.001
Mohammed Dourari , Ahmed Fouzi Tarchoun , Djalal Trache , Yasmine Boutillara , Amir Abdelaziz , Roufaida Tiliouine , Tessnim Barkat , Fateh Chalgoum , Yash Pal , Weiqiang Pang
{"title":"Probing the effect of activated carbon-based metal oxides on the thermocatalytic decomposition of energetic NC-DEGDN formulation","authors":"Mohammed Dourari ,&nbsp;Ahmed Fouzi Tarchoun ,&nbsp;Djalal Trache ,&nbsp;Yasmine Boutillara ,&nbsp;Amir Abdelaziz ,&nbsp;Roufaida Tiliouine ,&nbsp;Tessnim Barkat ,&nbsp;Fateh Chalgoum ,&nbsp;Yash Pal ,&nbsp;Weiqiang Pang","doi":"10.1016/j.fpc.2025.03.001","DOIUrl":"10.1016/j.fpc.2025.03.001","url":null,"abstract":"<div><div>This study investigate the catalytic behavior of activated carbon-supported metal oxides on the thermal decomposition of a double-base propellant comprising nitrocellulose (NC) and diethylene glycol dinitrate (DEGDN). Three metal oxides (M<sub><em>x</em></sub>O<sub><em>y</em></sub>: CoO, CuO, Fe<sub>2</sub>O<sub>3</sub>), successfully grafted onto activated carbon (AC), are thoroughly characterized with Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and scanning electron microscopy (SEM). These latter were introduced into energetic NC-DEGDN formulation to assess their catalytic activity. The thermal characterization using thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) provided valuable insights into the thermal properties and reactivity of the NC/DEGDN/AC-M<sub><em>x</em></sub>O<sub><em>y</em></sub> composites. Experimental results revealed that while the different AC-M<sub><em>x</em></sub>O<sub><em>y</em></sub> additives had a minimal effect on the peak decomposition temperature of NC/DEGDN, they resulted in a significant increase in both the reaction enthalpy and the density of the composites. Isoconversional kinetic studies showed that the incorporation of AC-M<sub><em>x</em></sub>O<sub><em>y</em></sub> reduced the apparent activation energy of the NC/DEGDN composite by up to 35%, with AC<img>CoO showing the highest catalytic efficiency. These findings highlight the potential of AC-M<sub><em>x</em></sub>O<sub><em>y</em></sub> additives to enhance the performance of the double-base solid propellants and provide a basis for future research in this area.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 491-503"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537577","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
Structural simulation and WAAM fabrication process exploration of damage-enhanced steel-zirconium laminated composite energetic penetrator 损伤增强钢-锆层合复合材料能侵彻器结构模拟及WAAM工艺探索
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-01-13 DOI: 10.1016/j.fpc.2025.01.004
Guitao Liu , Kongxun Zhao , Yitong Liu , Kai Liu , Zhanhong Chen , Yue Zhang , Dong Liang , Baohai Wu
{"title":"Structural simulation and WAAM fabrication process exploration of damage-enhanced steel-zirconium laminated composite energetic penetrator","authors":"Guitao Liu ,&nbsp;Kongxun Zhao ,&nbsp;Yitong Liu ,&nbsp;Kai Liu ,&nbsp;Zhanhong Chen ,&nbsp;Yue Zhang ,&nbsp;Dong Liang ,&nbsp;Baohai Wu","doi":"10.1016/j.fpc.2025.01.004","DOIUrl":"10.1016/j.fpc.2025.01.004","url":null,"abstract":"<div><div>To improve the aftereffect damage power of semi-armor-piercing-warhead (SAPW), this paper proposed a steel-zirconium laminated composite energetic penetrator. The penetration ability of laminated composite penetrators with different structure parameters was verified based on Ls-Dyna R11 finite element software, and steel-zirconium laminated composite material was prepared by wire arc additive manufacturing (WAAM). According to the finite element simulation results, the penetration ability of laminated composite penetrators was comparable to that of conventional homogeneous penetrators. Furthermore, during the penetration process, the steel casing acted as the momentous load-bearing component and collapsed after reaching the plastic deformation limit. Subsequently, the internal active zirconium shell was exposed to air and induced an energy release reaction, which fully demonstrated the structural advantages of laminated composite energetic penetrators. The microstructure analysis results show that the density of steel-zirconium laminated composite material prepared by WAAM exceeded 98 %, and there was a clear transition layer between steel and zirconium, indicating that the bonding strength between different deposition layers may be high. In addition, the steel deposition layer retained original structure, which means that the steel shell still had its original strength and ductile properties. The zirconium deposition layer was a two-phase mixture of Zr-riched phase and Fe-riched intermetallic compound. The presence of intermetallic compound further increased the brittleness of Zr shell, which helps to improve the energy release characteristics of laminated composite penetrators.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 413-419"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537578","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
Enhancing the ignition ability of semiconductor bridge by composite Al/CuO/NC film Al/CuO/NC复合膜增强半导体电桥的点火能力
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-03-11 DOI: 10.1016/j.fpc.2025.01.005
Jianhua Hou , Dongmei Ren , Jiarong Duan , Xiaobao Liu , Yongqi Da , Jianbing Xu , Yinghua Ye
{"title":"Enhancing the ignition ability of semiconductor bridge by composite Al/CuO/NC film","authors":"Jianhua Hou ,&nbsp;Dongmei Ren ,&nbsp;Jiarong Duan ,&nbsp;Xiaobao Liu ,&nbsp;Yongqi Da ,&nbsp;Jianbing Xu ,&nbsp;Yinghua Ye","doi":"10.1016/j.fpc.2025.01.005","DOIUrl":"10.1016/j.fpc.2025.01.005","url":null,"abstract":"<div><div>Aiming at the problem that the ignition ability of semiconductor bridge (SCB) is limited by the quality of bridge area, an energetic semiconductor bridge (ESCB) was prepared by 3D direct writing printing method. Using Al/CuO as the main component of the energetic ink and nitrocellulost (NC) as the binder, an energetic ignition bridge was successfully prepared by combining the energetic ink on the SCB surface. The electric detonation and ignition experiments of SCB and ESCB were carried out by means of capacitive discharge, and the gap ignition experiments proved that the ignition ability of SCB was successfully enhanced by energetic ink. In the electrical explosion experiment, under the excitation of 30 V capacitor discharge, the melting and vaporization time of ESCB bridge zone is longer than that of SCB, because the energetic film absorbs the heat generated by the bridge zone. Due to the bonding effect of NC, Al and CuO are more closely combined and the reaction is more complete, and the heat release of energetic ink is 1232 J/g. At 30 V/100 µF, the ESCB can ignite the B/KNO<sub>3</sub> charge at an 10 mm gap when the ink charge is 3 mg. The results demonstrate the strong ignition ability of ESCB, which has a good application prospect in the use of ignition and fire transmission sequences.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 428-434"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537580","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
Trinitropyrazole derivatives: The features of thermal decomposition, combustion behaviors and mechanism 三硝基吡唑衍生物:热分解特性、燃烧行为及机理
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-03-18 DOI: 10.1016/j.fpc.2025.03.003
Valery P. Sinditskii , Sergey P. Smirnov , Anastasia D. Smirnova , Nikolay V. Yudin , Kyaw O Ye , Trung H. Hoang , Igor L. Dalinger
{"title":"Trinitropyrazole derivatives: The features of thermal decomposition, combustion behaviors and mechanism","authors":"Valery P. Sinditskii ,&nbsp;Sergey P. Smirnov ,&nbsp;Anastasia D. Smirnova ,&nbsp;Nikolay V. Yudin ,&nbsp;Kyaw O Ye ,&nbsp;Trung H. Hoang ,&nbsp;Igor L. Dalinger","doi":"10.1016/j.fpc.2025.03.003","DOIUrl":"10.1016/j.fpc.2025.03.003","url":null,"abstract":"<div><div>The kinetics and mechanism of thermal decomposition of high-energy 3,4,5-trinitro-1H-pyrazole (<strong>TNP</strong>) and 1-methyl-3,4,5-trinitro-1H-pyrazole (<strong>MTNP</strong>) and the combustion behaviour of these compounds were investigated. The thermal stability of the nitropyrazoles was determined using both differential scanning calorimetry and an isothermal manometric method. The experiments demonstrated that the isomerisation step of the nitro group, previously hypothesised to play a significant role in the <strong>TNP</strong> decomposition process, does not have a substantial impact. Based on the burning rate experiments and thermocouple measurements, the decomposition kinetics of <strong>TNP</strong> and <strong>MTNP</strong> were obtained over a wide temperature range. The kinetic parameters of <strong>TNP</strong> and <strong>MTNP</strong> decomposition (activation energies of 155.4 kJ/mol and 164.2 kJ/mol and log (<em>A</em>, s<sup>-1</sup>) values of 13.06 and 14.00, respectively) were found to be more indicative of the nitro group detachment reaction than the intramolecular oxidation of carbon by oxygen of the nitro group. The leading combustion reaction occurs in the molten layer at the boiling point and its rate is consistent with the kinetics of the initial stages of <strong>TNP</strong> and <strong>MTNP</strong> decomposition. The temperature dependence of the vapour pressure of the trinitropyrazole derivatives was determined. The kinetic data obtained were used to make thermal safety predictions for the trinitropyrazole derivatives.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 478-490"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537592","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
Antibacterial hydroxyethyl cellulose composite coatings: Structural and controlled release properties with relevance to energetic systems 抗菌羟乙基纤维素复合涂层:与能量系统相关的结构和控释特性
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-02-10 DOI: 10.1016/j.fpc.2025.02.001
Zhenggang Li , Xiaoxue Tan , M.A. Yarmolenko , A.V. Rogachev , Xiaohong Jiang
{"title":"Antibacterial hydroxyethyl cellulose composite coatings: Structural and controlled release properties with relevance to energetic systems","authors":"Zhenggang Li ,&nbsp;Xiaoxue Tan ,&nbsp;M.A. Yarmolenko ,&nbsp;A.V. Rogachev ,&nbsp;Xiaohong Jiang","doi":"10.1016/j.fpc.2025.02.001","DOIUrl":"10.1016/j.fpc.2025.02.001","url":null,"abstract":"<div><div>Hydroxyethyl cellulose (HEC) is a multifunctional polymer whose reticular structure and water retention capacity give it a great advantage in medical materials. Beyond biomedical applications, HEC-based coatings share fundamental features with polymeric binders and matrices used in energetic materials, where material stability play a crucial role in performance optimization. In this study, a three-layer composite coating containing hydroxyethyl cellulose, polycaprolactone (PCL), norfloxacin (NFX), and curcumin (CUR) was prepared using low-power electron-beam technology. The molecular structure, chemical composition, and morphology of the film samples were investigated by FTIR, XPS, and SEM. The results show that the materials used have excellent film-forming ability, and the composite layer has a uniform surface with a thickness of up to micrometers. The contact angle test confirmed the film's good hydrophilicity. The release kinetics of norfloxacin (NFX) from the composite layer into the aqueous environment was studied, showing sustained release for over 21 days. This was attributed to the loading of HEC and the fact that the upper layer of the CUR film acted as a sealing layer which helped to achieve a slow release of the drug. The researchers characterized the coatings and observed that the coatings exhibited excellent antibacterial activity against both <em>Escherichia coli</em> and <em>Staphylococcus aureus</em> strains tested, with better antibacterial efficacy against <em>E. coli</em>. The sustained release behavior observed in the composite coatings is analogous to the controlled decomposition and energy release mechanisms in energetic binder systems, where polymeric networks regulate the release of active components. In conclusion, the composite coatings prepared using the low-power electron beam deposition technique not only demonstrate superior antibacterial performance but also highlight potential interdisciplinary applications in the design of polymeric matrices for energetic material formulations.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 435-447"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537582","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
Thermal stability ranking of energetic crystals via a neural network potential-enabled MD simulation protocol 基于神经网络电位激活MD模拟协议的含能晶体热稳定性排序
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-08-29 DOI: 10.1016/j.fpc.2025.08.008
Wenjuan Li , Mingjie Wen , Jiahe Han , Zhixiang Zhang , Yingzhe Liu , Qingzhao Chu , Dongping Chen
{"title":"Thermal stability ranking of energetic crystals via a neural network potential-enabled MD simulation protocol","authors":"Wenjuan Li ,&nbsp;Mingjie Wen ,&nbsp;Jiahe Han ,&nbsp;Zhixiang Zhang ,&nbsp;Yingzhe Liu ,&nbsp;Qingzhao Chu ,&nbsp;Dongping Chen","doi":"10.1016/j.fpc.2025.08.008","DOIUrl":"10.1016/j.fpc.2025.08.008","url":null,"abstract":"<div><div>Assessing the thermal stability of energetic materials (EMs) remains challenging due to the limitations of traditional experimental and computational methods. This study develops an optimized molecular dynamics (MD) protocol based on a neural network potential (NNP) to enable reliable quantitative prediction of EM thermal stability. Key improvements include the use of nanoparticle models and reduced heating rates.​ Systematic investigations on RDX show that nanoparticle structures mitigate decomposition temperature (<em>T</em><sub>d</sub>) overestimation compared to periodic models, with surface effects dominating over particle size. Lower heating rates (e.g., 0.001 K/ps) further reduce deviation, bringing RDX <em>T</em><sub>d</sub> within 80 K of experimental values (vs. &gt; 400 K in conventional simulations). Kissinger analysis of the heating rate-<em>T</em><sub>d</sub> relationship supports the feasibility of optimizing heating rates to align with experimental <em>T</em><sub>d</sub>.​ Applied to eight representative EMs, the optimized protocol yields thermal stability rankings in excellent agreement with experiments (<em>R</em><sup>2</sup> = 0.96), outperforming traditional periodic models (<em>R</em><sup>2</sup> = 0.85). This work establishes a robust computational framework for EM thermal stability evaluation, particularly valuable in data-limited scenarios.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 504-512"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537576","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
Effects of RDX and HMX on the thermal stability properties of modified double-base propellants RDX和HMX对改性双基推进剂热稳定性的影响
IF 3.6
FirePhysChem Pub Date : 2025-10-01 Epub Date: 2025-01-20 DOI: 10.1016/j.fpc.2025.01.006
Yun Zhang , Runqing Liu , Weiguo Cao , Qing Pei , Fengqi Zhao , Xin Zhang , Ting Zhang , Chenshu Wu , Xuanshen Liu , Siyu Xu
{"title":"Effects of RDX and HMX on the thermal stability properties of modified double-base propellants","authors":"Yun Zhang ,&nbsp;Runqing Liu ,&nbsp;Weiguo Cao ,&nbsp;Qing Pei ,&nbsp;Fengqi Zhao ,&nbsp;Xin Zhang ,&nbsp;Ting Zhang ,&nbsp;Chenshu Wu ,&nbsp;Xuanshen Liu ,&nbsp;Siyu Xu","doi":"10.1016/j.fpc.2025.01.006","DOIUrl":"10.1016/j.fpc.2025.01.006","url":null,"abstract":"<div><div>To investigate the thermal stability of RDX-CMDB propellant and HMX-CMDB propellant, the behavior of thermal decomposition was assessed using differential scanning calorimetry. The thermal safety characteristic parameters were calculated by the Ozawa method, and flame sensitivity and mechanical sensitivity tests were conducted to obtain the 50% ignition height, critical impact energy, and critical friction load. Molecular dynamics simulations were employed to analyze the trigger bond length and cohesive energy density (CED) of NC/NG, NC/NG/RDX, and NC/NG/HMX systems. The experimental results showed that as the contents of RDX and HMX increased, the first exothermic peak temperature of propellants was shifted to a higher temperature, and the second decomposition peak temperature of HMX-CMDB propellant was increased by 18.90 °C, thermal safety was increased. The flame sensitivity decreased by 0.74 cm and 1.32 cm, respectively, the friction sensitivity increased from 73 N to 96 N and 108 N, respectively, and the impact sensitivity remained almost unchanged. The simulation results showed that with the increase of the content of HMX and RDX, the trigger bond length of the system gradually decreased. The CED gradually increased, and the thermal stability of the system was enhanced.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"5 5","pages":"Pages 420-427"},"PeriodicalIF":3.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145537579","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
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