FirePhysChem最新文献_第8页

Low rank coal for fuel production via microwave-assisted pyrolysis: A review 微波热解低阶煤制备燃料的研究进展

FirePhysChem Pub Date : 2023-06-01 DOI: 10.1016/j.fpc.2023.02.002

Bambang Sardi , Irianto Uno , Felix Pasila , Ali Altway , Mahfud Mahfud

引用次数: 4

Novel energetic salts based on nitrogen-rich fused ring cations: Synthesis, characterization and infrared laser ignition property 基于富氮熔融环阳离子的新型能盐:合成、表征及红外激光点火性能

FirePhysChem Pub Date : 2023-06-01 DOI: 10.1016/j.fpc.2023.02.004

Lan Jiang , Ruibing Lv , Jinxing Wang , Siwei Song , Yongdong Chen , Xingbo Ge , Kangcai Wang , Qinghua Zhang

{"title":"Novel energetic salts based on nitrogen-rich fused ring cations: Synthesis, characterization and infrared laser ignition property","authors":"Lan Jiang , Ruibing Lv , Jinxing Wang , Siwei Song , Yongdong Chen , Xingbo Ge , Kangcai Wang , Qinghua Zhang","doi":"10.1016/j.fpc.2023.02.004","DOIUrl":"https://doi.org/10.1016/j.fpc.2023.02.004","url":null,"abstract":"<div><p>In this work, four energetic nitrates, i.e., 4,7-diamino-1<em>H</em>-[1,2,3]triazolo[4,5-<em>d</em>]pyridazin-5-ium nitrate (<strong>1</strong>), 2,6-diamino-1‑hydroxy-9<em>H</em>-purine-1,7-diium nitrate (<strong>2</strong>), 6-amino-[1,2,4]triazolo[4,3-<em>b</em>][1,2,4,5]tetrazin-2-ium nitrate (<strong>3</strong>) and 3,6-diamino-[1,2,4]triazolo[4,3-<em>b</em>][1,2,4,5]tetrazin-2-ium nitrate (<strong>4</strong>), were prepared and comprehensively characterized. The X-ray diffraction results indicated that compounds <strong>1–4</strong> had different layered structures with the densities in the range of 1.616–1.805 g/cm<sup>3</sup>. The highest density value of 1.805 g/cm<sup>3</sup> was represented in compound <strong>2</strong>, which was higher than that of most other nitrates. Moreover, compounds <strong>1–4</strong> had good thermal stabilities, the decomposition temperatures were in the ranged of 165–181 °C, which made them have great potential to further develop. The calculated detonation velocities and detonation pressures of these compounds were in the range of 7678–8925 m/s, and 21.96–32.39 GPa, respectively. The greatest detonation velocity and detonation pressure were observed in compound <strong>3</strong>. The specific impulses of these compounds were in the range of 199.8–244.9 m/s. Notably, compound <strong>1</strong> had near infrared laser (<em>λ</em> = 1064 nm) ignition capacity, which was the first example of CHNO based energetic compound with near infrared laser ignition performance.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 2","pages":"Pages 98-105"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49890464","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

Theoretical study of the Meisenheimer and charge-transfer complexes formed upon colorimetric determination of nitroaromatic explosives 硝基芳香炸药比色法测定时形成的迈森海默和电荷转移络合物的理论研究

FirePhysChem Pub Date : 2023-06-01 DOI: 10.1016/j.fpc.2022.09.004

Sergey V. Bondarchuk

{"title":"Theoretical study of the Meisenheimer and charge-transfer complexes formed upon colorimetric determination of nitroaromatic explosives","authors":"Sergey V. Bondarchuk","doi":"10.1016/j.fpc.2022.09.004","DOIUrl":"https://doi.org/10.1016/j.fpc.2022.09.004","url":null,"abstract":"<div><p>In this paper, we present a theoretical study of structure and UV-vis spectra of 11 colored complexes of nucleophiles with nitroaromatic energetic materials. Two different schemes were found to be the most suitable for absorption spectra simulation. In the case of covalently bound Meisenheimer complexes, the time-dependent density functional theory (TD-DFT) approach with the TPSS functional was the most accurate. Meanwhile, for intermolecular charge-transfer complexes, the closest spectral pattern was provided by the time-dependent Hartree-Fock (TD-HF) scheme with modified exchange contribution (40%). It has been found that the binding type is determined predominantly by the steric factors and less by the electronic effects of the nucleophile, which was approved by the quantum theory of atoms in molecules (QTAIM) analysis of the formed bond types and nucleophilicity index calculations. For the charge-transfer complex, an appropriate configuration with the intermolecular separation between the local electrophilic and nucleophilic sites (the C1···N distance) of about 3.1 Å, was revealed using both classical molecular dynamics simulations and geometry optimizations in polar continuum. Absorption energies and intensities of the electronic transitions are generally well-reproduced in all 11 cases and demonstrate a local π–π* excitation in the covalently-bound complexes and pure charge transfer in intermolecular system. The applied computational methods allow reproducing of the sample colors with a high degree of similarity, which may find their application for modeling of new reagents with other expected colorimetric characteristics.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 2","pages":"Pages 164-172"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49891461","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

Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation 基于量子力学和ReaxFF分子动力学模拟的3,4-二(3-氟二硝基甲基呋喃-4-基)呋喃的初始单分子分解

FirePhysChem Pub Date : 2023-06-01 DOI: 10.1016/j.fpc.2022.12.003

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

{"title":"Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation","authors":"Jianxin Li , Panpan Heng , Baoshan Wang , Bozhou Wang , Ning Liu , Xiaocong Wang","doi":"10.1016/j.fpc.2022.12.003","DOIUrl":"https://doi.org/10.1016/j.fpc.2022.12.003","url":null,"abstract":"<div><p>High-energy-density materials (HEDMs) have a wide range of applications in many usages. Recently synthesized 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan (BFTF-1), composed of furoxan rings and fluorodinitromethyl groups, has shown advanced properties comparing to other existed HEDMs, such as density and enthalpy of formation. Understanding the decomposition mechanism for BFTF-1 could provide insights into future designs of HEDMs, and the initial decompositions are critical steps in the mechanism. In the present study, we employed quantum mechanics calculations and reactive molecular dynamics simulations to explore the initial decomposition steps. The electronic structural analysis and bond dissociation energy calculations suggested that the nitro moieties in the fluorodinitromethyl groups and the furoxan rings could begin the bond breaking process in BFTF-1. The reactive molecular dynamics simulation showed that the increase of the nitro moieties was concurrent with the decrease of BFTF-1, proving the nitro moieties were the first product for the decomposition of BFTF-1. The present study laid the ground for the theoretical understanding of decomposition mechanisms for BFTF-1 and shed light on further designs of advanced HEDMs.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 2","pages":"Pages 149-157"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49890465","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

Mechanism of thermal decomposition of 1-tert-butyl- and 1-ethyl-2-methoxydiazene-1-oxides 1-叔丁基和1-乙基-2-甲氧基二氮-1氧化物的热分解机理

FirePhysChem Pub Date : 2023-06-01 DOI: 10.1016/j.fpc.2022.11.001

Boris E. Krisyuk , Timofey M. Sypko , Igor N. Zyuzin

引用次数: 0

Morphology and properties of CL-20/MTNP cocrystal prepared via facile spray drying 喷雾干燥法制备CL-20/MTNP共晶的形貌和性能

FirePhysChem Pub Date : 2023-06-01 DOI: 10.1016/j.fpc.2022.10.002

Xueyan Zhao , Zongwei Yang , Shen Qiao , Junyu Piao , Hongzhen Li

{"title":"Morphology and properties of CL-20/MTNP cocrystal prepared via facile spray drying","authors":"Xueyan Zhao , Zongwei Yang , Shen Qiao , Junyu Piao , Hongzhen Li","doi":"10.1016/j.fpc.2022.10.002","DOIUrl":"https://doi.org/10.1016/j.fpc.2022.10.002","url":null,"abstract":"<div><p>Cocrystal of 2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-3,4,5-trinitropyrazole (CL-20/MTNP) in a 1:1 molar ratio is a promising energetic material, since it combines the superior detonation performance of CL-20 and good mechanical sensitivity of MTNP. In order to promote its progress to practical use, a rapid, facile and candidate large-scale manufacture method-spray drying was used to prepare the CL-20/MTNP cocrystal in this study. The morphology, crystal structure and thermodynamic behavior of the resulted CL-20/MTNP-SD cocrystal, raw materials and the cocrystal prepared via solvent evaporation method (CL-20/MTNP-E) were systematically studied by scanning electron microscopy (SEM), X-ray diffraction spectroscopy (XRD) and differential scanning calorimetry (DSC), respectively. The resulted CL-20/MTNP-SD cocrystal shows a regular spherical shape with diameter narrowly distributed from 0.2 µm to 2 µm. This morphology is different from the rod-like shape of CL-20/MTNP-E cocrystal. The crystal structure and thermal behavior CL-20/MTNP-SD is similar to the CL-20/MTNP-E cocrystal, and totally different to the raw materials. Additionally, the initiation temperature and activation energy for thermal decomposition of the CL-20/MTNP-SD cocrystal are slightly lower than the CL-20/MTNP-E cocrystal. The short pulse slapper sensitivity of cocrystals have been investigated. The spray drying method endows CL-20/MTNP cocrystal with the ability of being initiated by short-duration impulse. And the slapper impact initiating threshold of CL-20/MTNP-SD cocrystal is even lower than the commonly used initiating explosive 2,2′,4,4′,6,6′-hexanitrostilbene (HNS). This result evokes a prospective application of CL-20/MTNP-SD cocrystal as an initiating explosive for short impulse shockwave.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"3 2","pages":"Pages 158-163"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49891460","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

Rheological and printability evaluation of melt-cast explosives for fused deposition modeling (FDM) 3D printing 熔融沉积建模 (FDM) 三维打印用熔铸炸药的流变性和可打印性评估

FirePhysChem Pub Date : 2023-05-26 DOI: 10.1016/j.fpc.2023.05.007

Huzeng Zong , Hao Ren , Xiang Ke , Suwei Wang , Gazi Hao , Yubing Hu , Guangpu Zhang , Lei Xiao , Wei Jiang

{"title":"Rheological and printability evaluation of melt-cast explosives for fused deposition modeling (FDM) 3D printing","authors":"Huzeng Zong , Hao Ren , Xiang Ke , Suwei Wang , Gazi Hao , Yubing Hu , Guangpu Zhang , Lei Xiao , Wei Jiang","doi":"10.1016/j.fpc.2023.05.007","DOIUrl":"10.1016/j.fpc.2023.05.007","url":null,"abstract":"<div><p>The rheology of melt-cast explosives is vital for the fused deposition modeling (FDM) manufacturing process. To address this problem, the rheological behavior of 2,4,6-trinitrotoluene/1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (TNT/HMX) melt-cast explosives were systematically investigated by a rotational rheometer. The results indicated that the rheological behavior of TNT/HMX melt-cast explosives was strongly influenced by the solid content and temperature. Through the printing experiment, the range of printing parameters that can be applied to fabricate desired explosive grain structures was determined. Besides, the computational fluid dynamic (CFD) and Hagan-Poiseuille formula were used to explore and quantify the printable zone of 3D printing melt-cast explosives. This work could expand the application of 3D printing technology in the field of explosives, propellants, and projectile penetration.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"4 1","pages":"Pages 34-41"},"PeriodicalIF":0.0,"publicationDate":"2023-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667134423000329/pdfft?md5=c017b9e8525aea330ac9706498c74daf&pid=1-s2.0-S2667134423000329-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87278066","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

Research progress on design, synthesis and performance of energetic polynitro hexaazaisowurtzitane derivatives: Towards improved CL-20 analogues 高能多硝基六氮唑烷衍生物的设计、合成和性能研究进展：改进 CL-20 类似物

FirePhysChem Pub Date : 2023-05-25 DOI: 10.1016/j.fpc.2023.05.006

Vladimir V. Parakhin, Gennady A. Smirnov

引用次数: 0

The research progress of the azidonitramine plasticizers: Synthesis, properties and applications 叠氮硝胺增塑剂的研究进展：合成、性能和应用

FirePhysChem Pub Date : 2023-05-24 DOI: 10.1016/j.fpc.2023.05.004

Yang Liu , Wei Wang , Dong Li , Fulei Gao , Yinglei Wang

{"title":"The research progress of the azidonitramine plasticizers: Synthesis, properties and applications","authors":"Yang Liu , Wei Wang , Dong Li , Fulei Gao , Yinglei Wang","doi":"10.1016/j.fpc.2023.05.004","DOIUrl":"10.1016/j.fpc.2023.05.004","url":null,"abstract":"<div><p>Plasticizers are functional additives that have been widely utilized to enhance the mechanical properties and processing technology of explosive systems. However, due to the increasing demand for energetic formulations of explosives and propellants, traditional plasticizers are gradually being replaced by energetic plasticizers. Azido plasticizer, a type of energetic plasticizer, possesses excellent thermal stability and low glass transition temperature. However, the incorporation of a single azido group can lead to issues such as decreased oxygen balance and reduced density. In recent years, novel azido plasticizers containing various energetic groups have been developed. Among these, the introduction of a nitramine group into the azido plasticizer has shown significant improvements in oxygen balance, density, and sensitivity compatibility. This makes azidonitramine plasticizers a promising research direction in the development of energetic plasticizers. Despite the existence of approximately twenty different types of azidonitramine plasticizers over the past few decades, a comprehensive review of these compounds is lacking in the literature. Therefore, this paper provides an inductive review of the synthesis, application, and performance characterization of azidonitramine plasticizers with the aim of inspiring further research in this field.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"4 1","pages":"Pages 10-20"},"PeriodicalIF":0.0,"publicationDate":"2023-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667134423000299/pdfft?md5=675f85eac6889b79e92c7523ca374085&pid=1-s2.0-S2667134423000299-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77990995","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

Development of high burn rate propellant and testing in miniature rocket motor for control applications 开发高燃速推进剂并在微型火箭发动机中进行测试，用于控制应用

FirePhysChem Pub Date : 2023-05-07 DOI: 10.1016/j.fpc.2023.05.001

Y. Raj Alexander , Nikunj Rathi , P.A. Ramakrishna

{"title":"Development of high burn rate propellant and testing in miniature rocket motor for control applications","authors":"Y. Raj Alexander , Nikunj Rathi , P.A. Ramakrishna","doi":"10.1016/j.fpc.2023.05.001","DOIUrl":"10.1016/j.fpc.2023.05.001","url":null,"abstract":"<div><p>For aerospace vehicles, notably missiles or satellites for attitude and divert control, impulsive thrusters are most desirable if they are quantized as exact instantaneous pulses available over and after extended periods of inactive storage. These thrusters operate for a few milliseconds (ms), typically between 10 ms to 100 ms duration. Compared to its liquid or gaseous counterpart, an impulsive thruster powered by solid propellants is a simple, and reliable solution. Therefore, they are suitable as reaction control systems and divert thrusters for satellite and unmanned aerial vehicle applications.</p><p>A typical solid propellant would need an extremely thin web thickness for port burning arrangement due to its brief burn duration, which makes propellant manufacturing and its structural anchoring in motor challenging. A high burn rate and high-density propellant based on ammonium perchlorate, aluminum, and Teflon is processed to enable end-burning configuration thus solving the problems, simplifying propellant manufacturing, structural design and integration. It also permits stacking propellants for multi-pulse applications. The high burn rate (40 mm/s at 120 bar pressure) propellant is formulated and tested for ballistic performance evaluation in proof motor configuration, and evaluation of its advantages over conventional propellant. A case of identical design requirements with both double base propellant and high burn rate pressed propellant is compared, tested and evaluated to compare the relative performance merits. The volumetric load is increased from 47% to 82% due to the development and adoption of high burn rate propellant. The overall weight of the thruster is also reduced by 20%.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"4 2","pages":"Pages 107-113"},"PeriodicalIF":0.0,"publicationDate":"2023-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667134423000275/pdfft?md5=0fcbcd6be32d11d6332cda5697c6aeed&pid=1-s2.0-S2667134423000275-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73405925","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