FirePhysChem最新文献_第9页

Purity analysis and by-product separation of pentazole sodium 戊唑钠的纯度分析及副产物分离

FirePhysChem Pub Date : 2023-05-07 DOI: 10.1016/j.fpc.2023.05.002

Xinyi Li, Yuangang Xu, Jianxin Zhou, Tianyang Hou, Ze Xu, Pengcheng Wang, Ming Lu

{"title":"Purity analysis and by-product separation of pentazole sodium","authors":"Xinyi Li, Yuangang Xu, Jianxin Zhou, Tianyang Hou, Ze Xu, Pengcheng Wang, Ming Lu","doi":"10.1016/j.fpc.2023.05.002","DOIUrl":"https://doi.org/10.1016/j.fpc.2023.05.002","url":null,"abstract":"<div>As an important intermediate in the synthesis of most energetic pentazole compounds, the reaction system of sodium pentazole is complex and has many by-products, but there is no suitable HPLC analysis method. Based on the study of ultraviolet absorption peak of sodium pentazole aqueous solution, the HPLC purity analysis method of sodium pentazole was successfully established and its sensitivity, accuracy and repeatability were verified. When the detection wavelength was 192 nm, the chromatographic column was Agilent WondaSil C18 Superb (4.6 × 250 mm, 5 μm), the mobile phase was 95% water and 5% acetonitrile mixed solution, the flow rate was 0.8 ml/min, the analysis time was 8 min, the sample size was 1 μL and the column temperature was 40 °C, a liquid phase map of sodium pentazole was obtained. The analysis results showed that the retention time of pentazole sodium was 3.76 min, and showed a good linear relationship in the range of 0.3068–0.3288 g/L. The linear equation is y = -217447.64+835837.85x, the correlation coefficient R2 is 0.99997, and it has good sensitivity, accuracy and repeatability. In addition, three by-products from the synthesis of sodium pentazole were simply separated.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 4","pages":"Pages 365-372"},"PeriodicalIF":0.0,"publicationDate":"2023-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49905295","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

Energetic derivatives of 3,3′,5,5′-tetranitro-4,4′-bipyrazole (TNBPz): Synthesis, characterization and properties 3,3′,5,5′-四硝基-4,4′-联吡唑（TNBPz）的高能衍生物：合成、表征和特性

FirePhysChem Pub Date : 2023-04-25 DOI: 10.1016/j.fpc.2023.04.005

Ivan Gospodinov , Kostiantyn V. Domasevitch , Cornelia C. Unger , Maximilian Benz , Jörg Stierstorfer , Thomas M. Klapötke

{"title":"Energetic derivatives of 3,3′,5,5′-tetranitro-4,4′-bipyrazole (TNBPz): Synthesis, characterization and properties","authors":"Ivan Gospodinov , Kostiantyn V. Domasevitch , Cornelia C. Unger , Maximilian Benz , Jörg Stierstorfer , Thomas M. Klapötke","doi":"10.1016/j.fpc.2023.04.005","DOIUrl":"10.1016/j.fpc.2023.04.005","url":null,"abstract":"<div>3,3‘,5,5‘-Tetranitro-4,4‘-bipyrazole monohydrate (TNBPz, 1⋅H2O) is an excellent precursor for the synthesis of new energetic materials (2–12). Several nitrogen-rich salts (e.g. guanidinium, aminoguanidinium, hydrazinium, ammonium and hydroxylammonium) were prepared from 1⋅H2O by neutralization reactions. In addition, the N-methylation and N-amination of compound TNBPz was investigated and is reported. All new synthesized energetic materials were fully characterized by NMR (1H, 13C, 14N, and 15N) spectroscopy, infrared spectroscopy, differential thermal analysis (DTA) and elemental analysis. Compounds 2, 4–8 and 10 were characterized with single crystal X-ray diffraction. The heats of formation for compounds 2, 4–6, 8, 11 and 12 were calculated using the atomization method based on CBS-4 M enthalpies. Several detonation parameters, such as detonation pressure, velocity and energy, were calculated by using the X-ray densities and the calculated standard molar enthalpies of formation. The sensitivities of all energetic materials toward external stimuli were tested according to the BAM standards. In addition, the toxicity toward vibrio fischeri bacteria of few energetic salts (3 and 4) is reported.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"4 1","pages":"Pages 1-9"},"PeriodicalIF":0.0,"publicationDate":"2023-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266713442300024X/pdfft?md5=cb0ea295b3371ea7fc8b7aa7463389e3&pid=1-s2.0-S266713442300024X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74110547","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}

引用次数: 0

Theoretical study on the interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule 顺-2双(苯并呋喃)[60]富勒烯衍生物与NO主导双气体分子相互作用的理论研究

FirePhysChem Pub Date : 2023-04-14 DOI: 10.1016/j.fpc.2023.04.004

Cai Wan , Rui Jia , Xiurong Yang , Hui Li , Bo Jin , Kangzhen Xu

{"title":"Theoretical study on the interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule","authors":"Cai Wan , Rui Jia , Xiurong Yang , Hui Li , Bo Jin , Kangzhen Xu","doi":"10.1016/j.fpc.2023.04.004","DOIUrl":"https://doi.org/10.1016/j.fpc.2023.04.004","url":null,"abstract":"<div>The interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule was studied at the 6–311G(d,p) basis set level by density functional theory B3LYP-D3 method. The geometric structures of six interaction systems were optimized, and the optimized configurations were analyzed by electronic properties, infrared chromatography and independent gradient model to reveal the essence of intermolecular interaction. The results shows that NO<img>NO2, NO<img>N2, NO<img>CO, NO<img>CO2 and NO<img>HCN are co-adsorbed on the surface of the compound in physical form, and the binding energies are −77.62 kJ/mol, −24.24 kJ/mol, −27.43 kJ/mol, −39.28 kJ/mol and −36.29 kJ/mol, respectively. The van der Waals interaction between gas molecules makes the three molecular interaction system have synergistic adsorption or competitive adsorption effect. Among them, the synergistic effect of NO<img>NO2 co-adsorption system is the biggest, and there is a strong attraction between NO and NO2 molecules. Compared with the interaction system of single gas molecule with cis-2 bis(benzofuro) [60]fullerene derivative, the interaction intensity of double gas molecule with the derivative is significantly improved.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 4","pages":"Pages 356-364"},"PeriodicalIF":0.0,"publicationDate":"2023-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49905296","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

The relationships between direct substituents, aromaticity and kinetic stability of pentazole ring 戊唑环的直接取代基、芳香性和动力学稳定性的关系

FirePhysChem Pub Date : 2023-04-07 DOI: 10.1016/j.fpc.2023.04.003

Chunhai Yang , Xue Li , Ning Zhou , Bing Chen , Huilong Dong , Junxun Jin , Xiuli Hu , Tao Huang , Lei Shen , Jun Yi , Quan Wang , Jinhui Wang , Dihua Ouyang

{"title":"The relationships between direct substituents, aromaticity and kinetic stability of pentazole ring","authors":"Chunhai Yang , Xue Li , Ning Zhou , Bing Chen , Huilong Dong , Junxun Jin , Xiuli Hu , Tao Huang , Lei Shen , Jun Yi , Quan Wang , Jinhui Wang , Dihua Ouyang","doi":"10.1016/j.fpc.2023.04.003","DOIUrl":"https://doi.org/10.1016/j.fpc.2023.04.003","url":null,"abstract":"<div>The two directly substituted pentazoles, N5NH2 and N5COOH, were designed to theoretically study the relationships between substituents, aromaticity and kinetic stability thereof. Analysis shows their kinetic stability order described by the energy separations between the highest occupied molecule orbital (HOMO) and the lowest unoccupied molecule orbital (LUMO), viz. HOMO-LUMO gap, is line with the aromaticity orders obtained from nucleus-independent chemical shift (NICS), harmonic oscillator measure of aromaticity (HOMA), Bird aromaticity index (I) and isochemical shielding surface (ICSS), which is N5NH2 > N5COOH. But this order is contrary to the heat stability order according to Ref [1] The inconsistency between heat stability and kinetic stability reveals the fact that stability of compounds is a complex character and different according to the compound property of the study. The consistency of kinetic stability order with the aromaticity orders described by NICS, NICSSZZ, HOMA, I and ICSS indicates these widely accepted methods for aromaticity estimating are reliable for the two given compounds. As for the effect on aromaticity of pentazole ring from substituent, electron-donating substituent have stronger effect than electron-withdrawing substituent.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 4","pages":"Pages 350-355"},"PeriodicalIF":0.0,"publicationDate":"2023-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49884429","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

Searching for the analogues of 1,1-dinitro-2,2-diamino ethylene (FOX-7) by high-throughput computation and machine learning 通过高通量计算和机器学习寻找1,1-二硝基-2,2-二氨基乙烯(FOX-7)的类似物

FirePhysChem Pub Date : 2023-04-05 DOI: 10.1016/j.fpc.2023.04.002

Wen Qian , Jing Huang , Shitai Guo , Bowen Duan , Weiyu Xie , Jian Liu , Chaoyang Zhang

{"title":"Searching for the analogues of 1,1-dinitro-2,2-diamino ethylene (FOX-7) by high-throughput computation and machine learning","authors":"Wen Qian , Jing Huang , Shitai Guo , Bowen Duan , Weiyu Xie , Jian Liu , Chaoyang Zhang","doi":"10.1016/j.fpc.2023.04.002","DOIUrl":"https://doi.org/10.1016/j.fpc.2023.04.002","url":null,"abstract":"<div>1,1-dinitro-2,2-diamino ethylene (FOX-7) is typically representative of low sensitivity and high energy compound. In this work, analogues of FOX-7 are screened using a combined method of high-throughput computation (HTC) and machine learning (ML). The molecules are generated with typical unsaturated hydrocarbons backbones and random combination of substituents -H, -NH2 and -NO2, then HTC is performed based on 200 sample molecules. ML models are established based on the HTC results, with detonation parameters predicted using the most accurate model of extreme gradient boosting (XGB). Finally, stability of the filtered high energy molecules are confirmed by quantum chemistry calculations, and besides FOX-7, 8 more energetic molecules with high energy as well as high stability (detonation velocity ≥ 8841.1 m/s, detonation pressure ≥ 34.6 GPa and stability parameter bond dissociation energy ≥ 201.7 kJ/mol) are achieved. This work has shown the efficiency of HTC and ML methods in searching new target molecules.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 4","pages":"Pages 339-349"},"PeriodicalIF":0.0,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49905294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Application of 1- and 2-propargyl-tetrazole in laser-ignitable energetic coordination compounds 1-和2-丙炔四唑在激光可点燃能量配位化合物中的应用

FirePhysChem Pub Date : 2023-03-31 DOI: 10.1016/j.fpc.2023.03.005

Simon M.J. Endraß , Thomas M. Klapötke , Jasmin T. Lechner , Jörg Stierstorfer

引用次数: 1

Comparative study on the unimolecular decompositions of energetic regioisomers: BFTF-1 and BFTF-2 高能区域异构体BFTF-1和BFTF-2单分子分解的比较研究

FirePhysChem Pub Date : 2023-03-30 DOI: 10.1016/j.fpc.2023.03.006

Jianxin Li , Panpan Heng , Baoshan Wang , Bozhou Wang , Ning Liu , Xiaocong Wang

{"title":"Comparative study on the unimolecular decompositions of energetic regioisomers: BFTF-1 and BFTF-2","authors":"Jianxin Li , Panpan Heng , Baoshan Wang , Bozhou Wang , Ning Liu , Xiaocong Wang","doi":"10.1016/j.fpc.2023.03.006","DOIUrl":"https://doi.org/10.1016/j.fpc.2023.03.006","url":null,"abstract":"<div>Regioisomeric energetic materials displayed different properties and performances. Understanding the regioisomerism in energetic materials and how it impacts the properties of energetic materials could provide insights into their improvements and designs. The present study explored the electrostatic properties for two regioisomers of energetic material, 3,4-bis(3-fluorodinitromethylfuroxan-4-yl)furoxan (BFTF-1) and 3,4-bis(4-fluorodinitromethylfuroxan-3-yl)furoxan (BFTF-2), which differ in the orientations of N-oxides in the furoxan rings on both sides. The strengths for corresponding covalent bonds in both isomers appeared to be similar, while the intramolecular interactions were distinctively different due to regioisomerism. The proposed decomposition pathways predicted from quantum mechanics (QM) calculations showed that BFTF-1 and BFTF-2 shared similar decompositions of nitro moieties in fluorodinitromethyl groups and furoxan ring openings followed by C<img>C bond breakage. Both isomers also displayed different furoxan ring opening involving neighboring groups due to regioisomerism. The reactive molecular dynamics simulations confirmed that NO2 would be the initial products for both isomers and the species of molecules in their final products are similar. The present study provided insights into understanding the regioisomerism affecting the thermal decompositions of isomeric energetic materials and laid the ground for further improvements and designs.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 4","pages":"Pages 317-329"},"PeriodicalIF":0.0,"publicationDate":"2023-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49884412","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

Toward flame retardants or thermal stabilizers with new mechanism for polymers 聚合物用阻燃剂或热稳定剂的新机制

FirePhysChem Pub Date : 2023-03-26 DOI: 10.1016/j.fpc.2023.03.004

Takashiro Akitsu, Akinori Honda, Taiga Imae, Yuya Higashi

引用次数: 0

A review on solid propellant micro-thruster array based on MEMS technology 基于 MEMS 技术的固体推进剂微型推进器阵列综述

FirePhysChem Pub Date : 2023-03-23 DOI: 10.1016/j.fpc.2023.03.002

Jianbing Xu , Jiangtao Zhang , Fuwei Li , Shiyi Liu , Yinghua Ye , Ruiqi Shen

{"title":"A review on solid propellant micro-thruster array based on MEMS technology","authors":"Jianbing Xu , Jiangtao Zhang , Fuwei Li , Shiyi Liu , Yinghua Ye , Ruiqi Shen","doi":"10.1016/j.fpc.2023.03.002","DOIUrl":"10.1016/j.fpc.2023.03.002","url":null,"abstract":"<div>With the development of micro-spacecraft technology, micro-nano satellites have the advantages of small size, low power consumption, short development cycle, formation networking, etc., and can complete many complex space tasks at a lower cost. Micro-nano satellites require a micropropulsion system with the capability of performing precise total impulse and thrust to execute maneuvers, such as attitude control, orbital transfer, and gravitation compensation. In contrast to other micropropulsion systems, solid propellant microthrusters (SPM) arrays based on micro-electromechanical system (MEMS) technology possess a simple structure and quick response, which is a potential micropropulsion system. In recent years, many research groups have done a lot of research on SPM arrays. In this paper, the latest progress of SPM arrays is summarized from the aspects of structure design, propellant selection, bonding technology, ignition unit type and micro-thrust test, and some suggestions for the future development direction are given.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"4 2","pages":"Pages 95-106"},"PeriodicalIF":0.0,"publicationDate":"2023-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667134423000081/pdfft?md5=2b589e1dfac690de1ec1da0010e6ec4e&pid=1-s2.0-S2667134423000081-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77503626","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}

引用次数: 0

Electrostatic spraying construction strategy and performance of NGEC-based core-shell nanoenergetic material ngec基核壳纳米能材料静电喷涂构建策略及性能研究

FirePhysChem Pub Date : 2023-03-01 DOI: 10.1016/j.fpc.2022.08.004

Qiang Li , Ling Chen , Juan Huang , Derong Meng , Fengqiang Nan , Weidong He

{"title":"Electrostatic spraying construction strategy and performance of NGEC-based core-shell nanoenergetic material","authors":"Qiang Li , Ling Chen , Juan Huang , Derong Meng , Fengqiang Nan , Weidong He","doi":"10.1016/j.fpc.2022.08.004","DOIUrl":"https://doi.org/10.1016/j.fpc.2022.08.004","url":null,"abstract":"<div>Recently, a novel kind of thermal plastic energetic cellulose binder nitrate glycerol ether cellulose (NGEC) exhibits promising application in enhancing the mechanical property of propellants. In this study, a series of NGEC-based core-shell nanoenergetic composites were prepared by electrostatic spray technology, including RDX@NGEC, HMX@NGEC, and CL-20@NGEC. The findings revealed that NGEC was coated uniformly on the surface of energetic crystals and presented favorable spherical morphology. The thermal decomposition demonstrated that the polymorphic phase transition of HMX and CL-20 almost disappeared, and the activation energy (Ea) was also calculated. Comparing with original energetic crystals, the Ea of RDX@NGEC (133.44 kJ/mol) and HMX@NGEC (326.65 kJ/mol) were increased by 11.39 kJ/mol and 38.58 kJ/mol, respectively, while that of CL-20@NGEC (155.59 kJ/mol) was decreased by 76.18 kJ/mol. Finally, the impact sensitivity has been reduced dramatically. Hence, this fabrication strategy of NGEC-based nanoenergetic composites has profound basic theory research significance and may provide promising application propellants.</div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 1","pages":"Pages 48-53"},"PeriodicalIF":0.0,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49871366","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: 2