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Synthesis of Novel Carbon Dots Based combustion Catalysts and Their Effects on Thermolysis and Laser Ignition of Tkx-50

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SSRN 2023年

作者： Zhang, Zhen Qin, Zhao Ming, Zhang Jiang, Yifan Chen, Chao Zhang, Jiankan Zhao, Fengqi Science and Technology on Combustion and Explosion Laboratory Xi’an Modern Chemistry Research Institute 168 Zhangba Road Xi’an710065 China National Key Laboratory of Energetic Materials

The carbon dots (CDs) were prepared by the oxidation etching method. On this basis, the composite materials of CDs and Cu (CDs/Cu) were synthesized by the hydrothermal method. The elemental composition, morphology and structure were analyzed by TEM, EDS, XRD and XPS. The pairs of CDs and CDs/Cu for thermal decomposition of TKX-50 pyrolysis were studied by DSC-FTIR-MS. The CDs and CDs/Cu reduce the low-temperature decomposition peak temperature of TKX-50 by 10.1℃ and 16.1℃ (10℃·min-1) respectively, and the second decomposition peak almost disappears. This is because CDs and CDs/Cu can effectively facilitate the thermal decomposition of TKX-50 into NH2OH and BTO. The CDs can promote the direct decomposition of BTO into small molecule gases and stable polymers at the initial pyrolysis stage. And they inhibit the combination of BTO and NH3 into ABTOX, which is more difficult to decompose. So, the HCN and N2/CO are increased obviously during pyrolysis while NH3 and H2O content are decreased. On the other hand, the CDs/Cu promotes the decomposition of NH2OH in the first reaction. It manifested as the increase of NH3 and H2O. At the same time, the CDs/Cu facilitates the transition of difficult to decompose ABTOX losing NH3 to BOX to accelerate thermal decomposition reaction, playing a synergistic catalytic effect. Thus, the total content of NH3 was raised, especially the significant expansion of NH3 in the second stage. Finally, the influence of the catalysts in ignition characteristics was contrasted and discussed. Under the lower-power density region, the CDs and CDs/Cu decreased the ignition delay time of TKX-50. The CDs/Cu caused the flame propagation velocity of TKX-50 faster. Therefore, the CDs and their composites, as another new lightweight carbon material, are expected to be applied in the catalytic combustion of energetic materials. © 2023, The Authors. All rights reserved.

关键词： Pyrolysis

Facile Method Constructed Naphthalene and Cu-C/Ni-C Modified Amorphous Boron with High Ignition and combustion Performances

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SSRN 2023年

作者： Huang, Taizhong Xu, Siyu Li, Heng Jiang, Hanyu Mu, Yanlu Yao, Ergang Zhu, Xinyu Zhao, Fengqi School of Chemistry and Chemical Engineering University of Jinan Jinan250022 China Science and Technology on Combustion and Explosion Laboratory Xi’an Modern Chemistry Research Institute Xi’an710065 China National Key laboratory of Energetic Materials China

Boron based composites have great potential to be high energy fuels due to their high calorific value. However, the full combustion of boron is quite difficult to be achieved, which make the combustion calorific value of boron based fuels quite lower than the theoretical value. How to improve the ignition and combustion performances has become the key factor for the wide applications of boron-based fuels. In this paper, we design a facile method to construct naphthalene and Ni-C/Cu-C modified boron based materials. Naphthalene is modified to boron by recrystallization. Then the Ni-C/Cu-C are modified to boron surface by following mechanical grinding. The modification structure of boron is investigated by XRD, SEM, and TEM tests, which reveal that naphthalene and Cu-C/Ni-C encapsulate the boron particles. The ignition and combustion performances of the modified boron are investigated by TG-DSC, oxygen bomb, laser ignition combining with high speed camera and combustion emission spectrum tests. Results show that the ignition and combustion performances of naphthalene and Ni-C/Cu-C modified boron are greatly improved. The combustion calorific value of naphthalene and Ni-C modified boron reaches up to 43.9 MJ/kg. The ignition delay and combustion duration times are shortened accompanied with the increase of combustion calorific value. Violent combustion and micro-explosion of the modified boron inhibits the adhesive of boron oxide on boron particle surface. This paper proves that the ignition and combustion performance of boron can be improved by the surface modification of transition metal and naphthalene. Recrystallization combining with mechanical grinding is an effective and facile way to construct high ignition and combustion performance boron-based fuels. © 2023, The Authors. All rights reserved.

关键词： Transition metals

Understanding Magnesium Dissolution through Machine Learning Molecular Dynamics

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arXiv

arXiv 2025年

作者： Liu, Zhoulin Sha, Jianchun Song, Guang-Ling Wang, Ziliang Zhang, Yinghe School of Science Harbin Institute of Technology Guangdong Shenzhen518055 China Key Lab of Electromagnetic Processing of Materials Ministry of Education Northeastern University Shenyang110819 China Department of Ocean Science and Engineering Southern University of Science and Technology 1088 Xueyuan Boulevard Shenzhen518055 China National Engineering Laboratory for Reducing Emissions from Coal Combustion School of Nuclear Science Energy and Power Engineering Shandong University Jingshi Road No. 17923 Shandong Jinan250061 China

Magnesium alloys have become increasingly important for various potential industrial applications, especially in energy storage, due to their outstanding properties. However, a clear understanding of the dissolution mechanism of magnesium in the most common aqueous environments remains a critical challenge, hindering the broader application of magnesium alloys. To address pending key controversies in magnesium alloys research, the atomic-scale hydrogen evolution process and dissolution mechanism of magnesium were investigated by combining machine learning molecular dynamics with density functional theory. These controversies include the presence of magnesium reaction intermediates, the formation of uni-positive Mg+, the specific reaction steps involved in hydrogen evolution and magnesium dissolution, and the generation and growth mechanisms of the surface films. The results indicate that the intermediate species in the magnesium dissolution process is solid-phase MgOH, which exhibits an MgO-like structure. The magnesium in MgOH is identified as the widely recognized uni-positive Mg+. The intermediate film is formed, consisting primarily of the MgOH phase with a small amount of MgO. This film grows inward by extending into the magnesium substrate. Under sufficient water availability, the film undergoes further oxidation to form Mg(OH)2. These findings highlight the critical role of the MgOH phase in the magnesium dissolution process, leading to the proposal of a dissolution model based on MgOH/MgO solid phases as intermediates. These insights deepen the understanding of magnesium dissolution, pave the way for the development of more effective anti-corrosion strategies for magnesium alloys, and may also advance the utilization of magnesium in energy storage applications. Copyright © 2025, The Authors. All rights reserved.

关键词： Magnesium alloys

Highly Efficient and Persistent Removal of Cd(II) in Aqueous Solution by Attapulgite-Loaded Amorphous Zero-Valent Iron

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SSRN 2022年

作者： Lin, Zishen Liu, Fobang Zheng, Chunli Zhu, Aibin Li, Haijian Wang, Zhenxing He, Chi Department of Environmental Science and Engineering Xi’an Jiaotong University Xi’an710049 China Key Laboratory of Thermo-Fluid Science and Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi’an710049 China Institute of Robotics & Intelligent Systems Xi'an Jiaotong University Xi’an710049 China National Key Lab of Science and Technology on Combustion and Explosion Xi'an Modern Chemistry Research Institute Xi'An710065 China Environmental Protection Key Laboratory of Environmental Pollution Health Risk Assessment South China Institute of Environmental Sciences MEE Guangzhou510275 China

Amorphous zero-valent iron (AZVI) is a promising material for the treatment of heavy metal pollution due to its special crystal structure. However, little was known about their electron transport properties, and the issue of AZVI agglomeration effects was unresolved. In this study, AZVI and crystalline zero-valent iron (CZVI) were synthesized. AZVI had better electron-donating ability by in detail characterization with radial distribution function, electrochemical test, ultraviolet photo-electron spectroscopy and electronic density of states simulation. In order to alleviate the agglomeration effect of AZVI, AZVI was loaded onto attapulgite (ATP) to form ATP@AZVI composite. The results showed that when the initial concentration of Cd(II) was 30 mg/L with 30 min reaction time, the residual concentration of Cd(II) was only 0.08 mg/L, and the removal efficiency was improved by 275% compared to AZVI. The mechanism of Cd(II) removal was further investigated using XRD, XPS, and Raman spectroscopy. ATP@AZVI mainly reacted with Cd(II) through surface bound Fe(II), and then Cd(II) was removed from aqueous solution by *** was found ATP@AZVI was stable and its anti-oxidation ability was strong. After 12 months of aging in air, ATP@AZVI could still remove 86.4% of Cd(II) in 30 min. When the reaction time was extended to 100 min, the residual concentration of Cd(II) was 0.07 mg/L. Simultaneously, ATP@AZVI after 12 months of aging reacted with Cr(VI) wastewater for 90 min to meet with the emission standard (GB8978-1996, China). These findings suggested ATP@AZVI is an efficient adsorbent for heavy metal pollution control. © 2022, The Authors. All rights reserved.

关键词： Crystal structure

Catalytic Pyrolysis of Duckweed with Phosphoric Acid: Products Distribution and Composition

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SSRN 2024年

作者： Zhu, Youjian Wu, Lei Liu, Huihui Yang, Wei Li, Hui Zhang, Wennan Li, Yu Yang, Haiping Jin, Yanling Zhao, Hai College of New Energy Zhengzhou University of Light Industry Henan Henan Province Zhengzhou450001 China Henan International Joint Laboratory of Ceramic Energy Materials Henan Henan Province Zhengzhou450001 China State Key Laboratory of Utilization of Woody Oil Resource Hunan Academy of Forestry Hunan Changsha410004 China Department of Chemical Engineering Mid Sweden University Sundsvall85170 Sweden National Key Laboratory of Coal Combustion and Low Carbon Utilization Huazhong University of Science and Technology Hubei Wuhan430074 China Key Lab Environmental and Applied Microbiology Chinese Academy of Sciences Chengdu610041 China

The potential conversion of duckweed into biofuels and chemicals via pyrolysis is a promising utilization method. In this work, duckweed was firstly acid washed to remove the inorganic minerals and then impregnated with different H3PO4 concentrations. The pyrolysis experiments were conducted by using a vertical lab-scale reactor to elucidate the effects of phosphorus on the distribution and composition of the products during pyrolysis. The results indicated that, after H3PO4 impregnation, the solid and gas yields increased maximum by 43.67 % and 51.78 %, respectively, at the cost of decreasing liquid products. Both the yields and volume fraction of H2 and CO increased with the former more obvious, resulting in an increased H2/CO volume ratio. At low temperature of 400 - 500 ℃, the addition of H3PO4 could effectively reduce the relative content oxygenated compounds and facilitate the formation of N-containing compounds such as indoles and quinoline. With increasing pyrolysis temperature, the phosphoric acid promoted the aromatization of aliphatic hydrocarbons to form aromatic hydrocarbons and the production of phenols especially at 600 ℃. Additionally, the introduction of H3PO4 could increase the carbon retention in solid char to certain degree probably due to the formation relatively stable phosphate esters via crosslink reactions with the saccharides in duckweed. © 2024, The Authors. All rights reserved.

关键词： Phosphorus

Understanding magnesium dissolution through Machine learning molecular dynamics

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Chemical Engineering Journal 2025年 516卷

Magnesium alloys become increasingly important for various potential industrial applications, especially in energy storage, due to their outstanding properties. However, a clear understanding of the dissolution mechanism of magnesium in the most common aqueous environments remains a critical challenge, hindering their broader application. For example, there are currently some controversies regarding Mg reaction intermediates (notably Mg+), detailed hydrogen-evolution and dissolution pathways, and mechanisms of surface-film formation and growth. To address pending key controversies, the atomic-scale hydrogen evolution process and dissolution mechanism of magnesium were investigated by combining machine learning molecular dynamics with density functional theory. We developed the first reactive neuroevolution potential (NEP)-based machine learning potential (MLP) framework for magnesium dissolution, enabling atomic-scale simulations at unprecedented accuracy and efficiency. The results indicate that the NEP-MLP model achieves high accuracy, with an RMSE of 13.124 meV/atom for energies and 181.537 meV/Å for forces. The MLMD simulations indicate the intermediate species in the magnesium dissolution process is solid-phase MgOH. The magnesium in MgOH is identified as the widely recognized uni-positive Mg+. This film grows inward by extending into the magnesium substrate. Under sufficient water availability, the film undergoes further oxidation to form Mg(OH)2. These findings highlight the critical role of the MgOH phase in the magnesium dissolution process, leading to the proposal of a dissolution model based on MgOH/MgO solid phases as intermediates. These insights deepen our understanding of magnesium dissolution, inform anti-corrosion and energy-storage strategies, and offer practical paradigms of both the development of reactive NEP-based machine learning potentials and the application of ML potentials to metal corrosion and dissolution processes. © 2025 Elsevier B.V.

关键词： Electrochemical corrosion

Co-incineration of multiple inorganic solid wastes towards clean disposal: Heat and mass transfer modeling, pollutant generation, and machine learning based proportioning

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Green Energy and Resources

Green Energy and Resources 2024年第3期2卷

作者： Chen, Guanyi Chen, Guandong Li, Jingwei Pan, Queyi Liang, Daolun Qiu, Jie Zhao, Xiqiang Wang, Xiaojia Li, Zhongshan Li, Xiangping Ma, Xiaoling Wu, Shuang Sun, Yunan School of Mechanical Engineering Tianjin University of Commerce Tianjin 300134 China Tianjin Key Lab of Biomass/Wastes Utilization Tianjin Engineering Research Center for Organic Wastes Safe Disposal and Energy Utilization School of Environmental Science and Engineering Tianjin University Tianjin 300350 China School of Ecology and Environment Tibet University Lhasa 850012 China Shandong Engineering Laboratory for Solid Waste Green Materials National Engineering Laboratory for Reducing Emissions from Coal Combustion Engineering Research Center of Environmental Thermal Technology of Ministry of Education Shandong Key Laboratory of Energy Carbon Reduction and Resource Utilization School of Energy and Power Engineering Shandong University Jinan 250014 China Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education School of Energy and Environment Southeast University Nanjing 210096 China School of Nuclear Science and Technology Xi'an Jiaotong University Xi'an 710049 China State Key Laboratory of Engines Tianjin University Tianjin 300354 China Lund Univ Dept Phys Combust Phys Lund Sweden College of Chemical and Biological Engineering Shandong University of Science and Technology Shandong Qingdao 266590 China Birmingham Centre for Energy Storage School of Chemical Engineering University of Birmingham Birmingham B15 2TT United Kingdom

The co-disposal of solid waste by industrial kilns is presently attracting increasing attention. In this study, we investigate the co-disposal of solid waste, i.e. converter ash (CA), sintered ash (SA), blast furnace bag ash (BA), and municipal solid waste incineration fly ash (MSWIFA), under simulated blast furnace ironmaking conditions. The results show that it is feasible to use blast furnace to treat MSWIFA, but the stability of temperature field should be controlled in the process of co-disposal. With the increase of temperature, the conversion rate of NO decreased to 16.4%, and ZnFe₂O₄ became the main mineral composition, accounting for 75.53%. Corresponding to the flue gas corrosion condition of solid waste treatment, it is found that the corrosion resistance of the furnace material TH347H is better than 20G. Finally, based on the experimental data, the nested optimization algorithm of machine learning model is established to achieve the reverse output of optimal conditions. Overall, the study provides theoretical support and methodology guidance for the co-disposal of solid waste in blast furnaces in providing support for the further development of co-disposal of solid waste in industrial kilns. © 2024 The Authors

关键词： Blast furnace Co-disposal Heat and mass transfer Machine learning Pollution mechanism

Numerical study of electrohydrodynamic atomization

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AIP Conference Proceedings 2024年第1期3090卷

作者： Luan Ngoc Mai Trung Hieu Vu Thien Xuan Dinh Van Thanh Dau Hieu Khanh Ngo Department of Aerospace Engineering Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street District 10 Ho Chi Minh City Vietnam Vietnam National University Ho Chi Minh City Linh Trung Ward Thu Duc District Ho Chi Minh City Vietnam School of Engineering and Built Environment Griffith University Queensland Australia Explosion Research Institute Inc. R&D Division Tokyo Japan VNU-HCM Key Lab. for Internal Combustion Engine Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street District 10 Ho Chi Minh City Vietnam

Electrospray, or Electrohydrodynamic Atomization (EHDA), is a technique in which a high voltage is applied to a liquid to create aerosols. When a fluid is subjected to an adequately strong electric field induced by high voltage, its surface deforms into a cone from whose apex a jet is formed and disintegrates into microscale or nanoscale charged droplets. This multi-physics phenomenon can be applied in various areas, such as medicine delivery, 3-D printing, space thruster design, etc., owing to its low cost, high production rate and ease of control compared with other techniques. In electrospray, spraying regime can be controlled by varying parameters such as applied voltage, liquid flow rate, spraying distance, etc., and the most desirable spraying mode is the single cone-jet due to its stability, controllability, and relatively high yield rate. In this work, the authors introduce a simulation code to investigate the characteristics of electrospray operating in the cone-jet mode utilizing OpenFOAM. In our simulations, Gauss’s Law and Charge Conservation Equation are solved simultaneously with Navier-Stokes equations and VOF interface tracking method to numerically produce transient multiphase electrohydrodynamic mechanism. Computational results are validated by experimental data with close agreement.

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Publisher Correction: Twisted moiré conductive thermal metasurface

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Nature communications 2024年第1期15卷 2876页

作者： Huagen Li Dong Wang Guoqiang Xu Kaipeng Liu Tan Zhang Jiaxin Li Guangming Tao Shuihua Yang Yanghua Lu Run Hu Shisheng Lin Ying Li Cheng-Wei Qiu Department of Electrical and Computer Engineering National University of Singapore Kent Ridge 117583 Republic of Singapore. State Key Laboratory of Extreme Photonics and Instrumentation ZJU-Hangzhou Global Scientific and Technological Innovation Center Zhejiang University Hangzhou 310027 China. International Joint Innovation Center Key Lab. of Advanced Micro/Nano Electronic Devices & Smart Systems of Zhejiang The Electromagnetics Academy of Zhejiang University Zhejiang University Haining 314400 China. Wuhan National Laboratory for Optoelectronics and State Key Laboratory of Material Processing and Die and Mould Technology School of Materials Science and Engineering Huazhong University of Science and Technology Wuhan 430074 China. Smart Materials for Architecture Research Lab Innovation Center of Yangtze River Delta Zhejiang University Jiaxing 314100 China. State Key Laboratory of Coal Combustion School of Energy and Power Engineering Huazhong University of Science and Technology Wuhan 430074 China. Chongqing 2D Materials Institute Chongqing 400015 China. State Key Laboratory of Extreme Photonics and Instrumentation ZJU-Hangzhou Global Scientific and Technological Innovation Center Zhejiang University Hangzhou 310027 China. eleying@***. International Joint Innovation Center Key Lab. of Advanced Micro/Nano Electronic Devices & Smart Systems of Zhejiang The Electromagnetics Academy of Zhejiang University Zhejiang University Haining 314400 China. eleying@***. Department of Electrical and Computer Engineering National University of Singapore Kent Ridge 117583 Republic of Singapore. chengwei.qiu@nus.edu.sg.