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Researches on Thermal Decomposition Kinetics of Composite Modified Double-base Propellants

Chinese Journal of Chemistry 2011年第3期29卷 411-414页

作者： Tang, Zhan Ren, Yan Yang, Li Zhang, Tonglai Qiao, Xiaojing Zhang, Jianguo Zhou, Zunning Zhao, Fengqi Dang, Yongzhan Xu, Siyu Yi, Jianhua State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing 100081 China National Key Laboratory of Science and Technology on Combustion and Explosion Xi'an Modern Chemistry Research Institute Xi' an Shaanxi 710065 China

The thermal decomposition kinetics of composite modified double-base （CMDB） propellants with a series of contents of hexogeon （RDX） was investigated by using parameters of Tco, Ti, Tp, Tf, Tb, Ta, E, lg A and AH, which were obtained from using a CDR-4P differential scanning calorimeter （DSC） and Perkin-Elmer Pyris l thermogravimetric analyzer （TG） analyses with heating rates of 5, 10, 15 and 20 K/min. Reliable activation energy was calculated using Flynn-Wall-Ozawa method before analyzing the thermal decomposition mechanism. TG-DTG curves were treated with Malek method in order to obtain the reaction mechanisms. The obtained results show that the thermal decomposition mechanisms with the conversion from 0.2 to 0.4 was f（a）= 1/2a, and with the conversion from 0.5 to 0.7 was f（a）=（1/4）（1--a）[--1n（1 --a）]-3.

关键词： thermal stability decomposition machenism DSC TG Malek method

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Understanding Magnesium Dissolution through Machine Learning Molecular Dynamics

arXiv

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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

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Thermochemical properties and thermokinetic behavior of energetic triazole ionic salts

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science China Chemistry 2011年第3期54卷 461-474页

作者： ZHAO FengQi XUE Liang XING XiaoLing HU RongZu ZHOU ZhiMing GAO HongXu YI JianHua XU SiYu PEI Qing National Key Lab of Science and Technology on Combustion and Explosion Xi'an Modern Chemistry Research Institute Xi'an 710065 China School of Chemistry and Materials Science Shaanxi Normal University Xi'an 710062. China School of Chemical Engineering and Environment Beijing Institute of Technology Beijing 100081 China

The properties of dissolution in different solvents,the specific heat capacity and thermal decomposition process under the non-isothermal conditions for energetic triazole ionic salts 1,2,4-triazolium nitrate(1a),1,2,3-triazolium nitrate(1b),3,4,5triamino-1,2,4-triazolium nitrate(2a),3,4,5-triamino-1,2,4-triazolium dinitramide(2b)were precisely measured using a Calvet *** thermochemical equation,differential enthalpies of dissolution(△difH m ),standard molar enthalpies of dissolution(△difH m ),apparent activation energy(E),pre-exponential constant(A),kinetic equation,linear relationship of specific heat capacity with temperature over the temperature range from 283 to 353 K,standard molar heat capacity(C p,m)and enthalpy,entropy and Gibbs free energy at 283–353 K,taking 298.15 K as the benchmark for 1a,1b,2a and 2b were obtained with treating experimental data and theoretical calculation *** kinetic and thermodynamic parameters of thermal decomposition reaction,critical temperature of thermal explosion(Tb),self-accelerating decomposition temperature(TSADT)and adiabatic time-to-explosion(t)of 1a,1b,2a and 2b were *** heat-resistance abilities were *** was obtained on the relation between molecular structures and properties of 1a,1b,2a and 2b.

关键词： energetic triazole ionic salts thermochemical properties thermokinetic behavior thermal safety

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Study on Thermodynamics and Kinetics for the Reaction of Magnesium Diboride and Water by Microcalorimetry

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American Journal of Analytical Chemistry 2011年第2期2卷 270-275页

作者： Fengqi Zhao Xiaoling Xing Chuan Xiao Rongzu Hu Liang Xue Hongxu Gao Libai Xiao Ting An National Key Lab of Science and Technology on Combustion and Explosion Xi"an Modern Chemistry Research Institute

An exothermic reaction between MgB2 and water was observed in our laboratory at high temperature, although no obvious reaction occurred at room temperature. The reaction process of MgB2 and water was therefore studied by using microcalorimetry. The results showed that the reaction enthalpies of MgB2 with water and the formation enthalpies of MgB2 at T = (323.15, 328.15, 333.15 and 338.15) K are (–313.15, –317.85, –322.09, –329.27) kJ?mol–1, and (–238.96, –237.73, –236.50, –234.30) kJ●mol–1, respectively. The standard enthalpy of formation and standard molar heat capacity of MgB2 obtained by extrapolation method are –245.11 kJ●mol–1 and 246 J●mol–1●K–1, respectively. The values of activation energy E, pre-exponential factor A and the reaction order for the reaction of MgB2 and water over the temperature range from 323.15 K to 338.15 K are 50.80 kJ●mol–1, 104.78 s–1 and about 1.346, respectively. The positive values of ΔG≠ and ΔH≠ and negative value of ΔS≠ indicate that the reaction can take place easily above 314.45 K.

关键词： Magnesium Diboride Water Microcalorimetry Thermodynamics Kinetics

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Study on curing reaction thermokinetics of azide binder/bispropargyl succinate by microcalorimeter

Study on curing reaction thermokinetics of azide binder/bisp...

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中国化学会第五届全国热分析动力学与热动力学学术会议

作者： Li Na Zhao Fengqi Luo Yang Gao Hongxu Xiao Libai Hu Rongzu National Key Lab of Science and Technology on Propellant and Explosion Combustion Xi'an Modern Chemistry Research Institute

The thermokinetics of the curing reactions between poly-（3-azidomethyl-3-methyloxetane）(PAMMO) and bispropargyl Succinate（BPS） were studied by using a *** thermodynamics parameters（the activation enthalpies,the activation entropies,the activation free energies）,the rate constant,three thermokinetic parameters（the activation energies,the pre-exponential constant and the reaction order） and the enthalpies of the curing reactions between PAMMO and BPS in the temperature range of 50—65 ℃ were obtained,showing that the main reaction leading to a triazole structure easily took place in the studied *** linear relationship between lnk and the molar ratio of triple bonds to azide groups was ***,the corresponding kinetic equation describing the curing reaction between PAMMO and BPS was da/dt = 10（1-α） at 333.15 K.

关键词： PAMMO Study on curing reaction thermokinetics of azide binder/bispropargyl succinate by microcalorimeter

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Dissolution Properties of 3-Nitro-1,2,4-triazol-5-one in Dimethyl Sulfoxide and N-methyl-2-pyrrolidone

Dissolution Properties of 3-Nitro-1,2,4-triazol-5-one in Dim...

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中国化学会第四届全国热分析动力学与热动力学学术会议

作者： Li Na ZHAO Feng-qi LUO Yang GAO Hong-xu XIAO Li-bai Hu Rong-zu HUANG Xin-ping CHANG Pei National Key Lab of Science and Technology on Combustion and Explosion Xi''an Modern Chemistry Research InstituteXi''an 710065

3-Nitro-1,2,4-triazol-5-one(NTO)is a novel high-energy and low-sensitivity explosive,its density is 1.936g/cm3,and it has been evaluated as an insensitive component to replace RDX in some explosive and propellant *** structure of NTO has been determined,and its thermal decomposition and correlative thermal properties also have been reported widely[1-4].But,the dissolution properties of NTO in solvents have rarely been *** this study,a RD496-2000 Calvet microcalorimeter was used to investigate the dissolution behavior of NTO in DMSO and *** kinetic equation of the two dissolution processes are obtained,respectively,which will be useful for understanding its crystallization in production and purification processes,and can provide basic guidance for its applications.

关键词： physical chemistry 3-nitro-1,2,4-triazol-5-one microcalorimeter DMSO NMP dissolution kinetics

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Understanding magnesium dissolution through Machine learning molecular dynamics

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Chemical Engineering Journal 2025年 516卷

作者： Zhoulin Liu Jianchun Sha Guang-Ling Song Ziliang Wang Yinghe Zhang School of Science Harbin Institute of Technology Shenzhen 518055 Guangdong PR China Key Lab of Electromagnetic Processing of Materials Ministry of Education Northeastern University Shenyang 110819 PR China Department of Ocean Science and Engineering Southern University of Science and Technology 1088 Xueyuan Boulevard Shenzhen 518055 PR China National Engineering Laboratory for Reducing Emissions from Coal Combustion School of Nuclear Science Energy and Power Engineering Shandong University Jingshi Road No. 17923 Jinan 250061 Shandong PR China

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.

关键词： Electrochemical corrosion

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Dissolution Properties of Ammonium Di(2,4,6,-rinitrophenyl)amide in N-methl-2-pyrrolidone

Dissolution Properties of Ammonium Di(2,4,6,-rinitrophenyl)a...

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中国化学会第三届全国热分析动力学与热动力学学术会议暨江苏省第三届热分析技术研讨会

作者： Xiao Libai Zhao Fengqi Xing Xiaoling Zhou Zhiming Huang Haifeng An Ting Gao Hongxu TanYI National Key Lab of Science and Technology on Combustion and Explosion Xi'an Modem Chemistry Resear School of Chemical Engineering and Environment Beijing Institute of Technology Beijing 100081

Ammonium Di(2,4,6,-trinitrophenyl)amide is a new high-nitrogen energetic compound which consists of anion of Di(2,4,6,-trinitrophenyl)amide and cation of Ammonium. The dissolution process was studied for the first, and the enthalpies of dissolution for ammonium Di(2,4,6,-trinitrophenyl)amide(ADTA) in N-methl-2-pyrrolidone (NMP) were measured using a RD496-2000 Calvet microcalorimeter(MianYang CP Thermal Analysis Instrument CO., LTD) at 298.15 K under atmospheric pressure. Empirical formulae for the calculation of the enthalpies of dissolution (△disaH), the linear relationships between the rate (k) and the molality of ADTA(b), and the corresponding kinetic equation describing this dissolution processe for ADTA in NMP were obtained from the experimental data of the dissolution processes of ADTA in NMP. We get

关键词： ammonium di(2 4 6 -trinitrophenyl)amide dissolution kinetics N-methl-2-pyrrolidone

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Detonation Control for Propulsion 1

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丛书名： Shock Wave and High Pressure Phenomena

1000年

作者： Jiun-Ming Li Boo Cheong Khoo Chiang Juay Teo Jian-Ping Wang Cheng Wang

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

SSRN

引用

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

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