Article
Chemistry, Multidisciplinary
Yangyang Hou, Yusong Yu, Xuhui Liu, Jun Chen, Tao Zhang
Summary: The study showed that increasing the microwave power enhances the generation of intermediate products for better combustion performance, and the optimal spray combustion effect was achieved at a propellant flow rate of 30 mL/min.
Article
Thermodynamics
Stephanie A. Coronel, Michael J. Kaneshige
Summary: Commercial detonators containing PETN were tested at elevated temperatures in this study, revealing that thermally ignited detonators exhibited higher violence than usual initiation methods, although this did not necessarily indicate deflagration to detonation transition. Additionally, it was found that the inoperability thresholds for detonators were sensitive to temperatures below the melting point of PETN.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Chemistry, Inorganic & Nuclear
Yiqiang Xu, Yanna Wang, Ye Zhong, Guorong Lei, Zhimin Li, Jianguo Zhang, Tonglai Zhang
Summary: In this study, high-energy metal-organic frameworks (HEMOFs) with hypergolic property were constructed using a hypergolic linker and a high-energy nitrogen-rich ligand. The synthesized HEMOFs exhibited fascinating 2D polymeric architectures and could spontaneously ignite upon contact with white fuming nitric acid. By adjusting the metal cations, high-energy ligands and hypergolic linkers, the performance of hypergolic MOFs could be improved, providing a strategy for manufacturing MOFs as potential high-energy hypergolic fuels.
INORGANIC CHEMISTRY
(2021)
Article
Engineering, Chemical
Mikhail Kipnis
Summary: The review analyzed data on the exothermicity of catalytic reactions, considering oxidation and hydrogenation reactions in various experimental conditions. Different phenomena were observed depending on the heat balance dynamics, such as ignition, extinction, activity oscillations, and the appearance of hot zones in the reactor in high activity states.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2021)
Article
Chemistry, Physical
Wen-Tao Wang, Shang-Hao Liu, Yin Wang, Chang-Fei Yu, Yang-Fan Cheng, Chi-Min Shu
Summary: Ionic liquids (ILs) are special salts that can be liquid at room temperature, and their thermal stability and decomposition mechanisms were studied in this research. Four typical imidazole ILs showed diverse thermal effects in different gas environments, providing safety guidance for their handling and prevention of accidents. The study presented an innovative method to evaluate the thermal behavior of ILs and understand their decomposition processes.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Jun Tao, Xiaofeng Wang
Summary: A molecular dynamics simulation and density functional theory were used to investigate the reaction mechanism of Al-polytetrafluoroethylene (PTFE) mechanically activated energetic composites. The main pyrolysis products of PTFE were found to be F, CF, CF2, CF3, and C. The CF3 + Al → CF2 + AlF reaction pathway was determined to be the most achievable. Aluminum (Al), AlF3, and Al2O3 were identified as the main components of the pyrolysis products of PTFE with Al. Compared to Al-PTFE, the mechanically activated energetic composite exhibited a lower ignition temperature and faster combustion reaction.
Article
Chemistry, Physical
Neng Zhu, Feng Qian, Xiaowei Xu, Mingda Wang, Qi Teng
Summary: This study investigated the thermal decomposition process of urea using the thermal gravimetric-mass spectrometry analysis method. The results revealed three distinct stages of mass loss during urea thermal decomposition, each closely tied to temperature variations. Urea decomposition was minimal at temperatures below 160 degrees C, with slow evaporation of molten urea. At temperatures between 180 and 200 degrees C, the biuret content peaked, while temperatures above 200 degrees C led to rapid breakdown of urea and biuret.
Article
Biochemistry & Molecular Biology
Chongchong She, Kun Chen, Minglei Chen, Zhiyan Lu, Nana Wu, Lijie Li, Junfeng Wang, Shaohua Jin
Summary: This study used reactive molecular dynamics simulation to investigate the impact heat coupling effect on the decay mechanism of FOX-7. The results showed that increasing compression and temperature both promote the decay of FOX-7, but through different underlying response mechanisms.
Article
Chemistry, Physical
A. A. Boryaev
Summary: This paper studies the regularities and mechanisms of heterogeneous catalytic decomposition of nitrous oxide and hydrogen peroxide, focusing on the role of oxygen in catalytic reactions. The results show that the selection of effective catalysts plays a significant role in the mechanisms of these decomposition reactions.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Engineering, Aerospace
Jianzhong Liu, Jifei Yuan, Heping Li, Aimin Pang, Peihui Xu, Gen Tang, Xingxing Xu
Summary: The combustion behaviors and characteristics of aluminum hydride and aluminum have some similarities but also some differences. The combustion flame of aluminum hydride has unique features, shorter ignition delay times, and higher combustion intensity compared to aluminum.
Article
Chemistry, Multidisciplinary
Andrew A. Wong, Shmuel M. Rubinstein, Michael J. Aziz
Summary: Optical fluorescence microscopy combined with electrochemistry was used to observe the reaction and transport of redox-active quinones within porous carbon electrodes in real-time. Surprising electrolyte channeling features were observed within several porous electrodes, challenging the common assumption about transport in porous electrodes. This study provides highly resolved spatial and temporal insight into electrolyte reactions and transport behavior within porous electrodes.
CELL REPORTS PHYSICAL SCIENCE
(2021)
Article
Polymer Science
Takato Ishida, Yuya Doi, Takashi Uneyama, Yuichi Masubuchi
Summary: This study presents a coarse-grained molecular dynamics simulation model to investigate the process of oxidative aging in polymers. The model integrates a thermal oxidation kinetic model in the oxygen excess regime, enabling a reactive simulation to capture the process of oxidative degradation. The results show spatial heterogeneity in scission sites when the reaction scale of oxidative degradation is shorter than the relaxation time of polymer chains. This innovative model contributes to our understanding of polymer aging phenomena and degradation chemistry.
Article
Chemistry, Physical
D. Cirrone, D. Makarov, C. Proust, V. Molkov
Summary: This study aims to develop a model that can accurately predict the minimum ignition energy (MIE) of hydrogen-air mixtures with arbitrary initial composition and temperature. Cantera and Chemkin software are used to calculate the properties and unstretched laminar burning velocity of these mixtures. The model is validated against experimental data at ambient and cryogenic temperatures, and the results show the importance of considering flame stretch and preferential diffusion in accurately predicting MIE.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Shuaishuai Zhang, Lingling Zhang, Li Liu, Xiang Chu, Xiao Wang, Shuyan Song, Hongjie Zhang
Summary: In this study, an interface engineering strategy is demonstrated to enhance the catalytic performance of MnO2 catalysts by coupling CeO2 promoters on the surface. The CeMn-x (x = 0.1, 0.5, and 1) mixed-metal oxide catalysts with a Ce/Mn ratio of 0.5/10 exhibit excellent catalytic activity, achieving a relatively low T-100 (the temperature for 100% HCHO conversion) of 95 degrees C. The increased oxygen vacancies, outstanding redox ability, and strong interaction between CeO2 and MnO2 are responsible for the enhanced catalytic activity of CeMn. This study provides novel insight into the design of MnOx catalysts for the purification of HCHO at low temperatures.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Environmental Sciences
Raira Souza de Santana Castro, Aline Resende Doria, Fabio Costa, Silvana Mattedi, Katlin Ivon Barrios Eguiluz, Giancarlo Richard Salazar-Banda
Summary: The development of efficient and economically viable anode technologies is crucial for treating water contaminated with complex organic pollutants. The use of ionic liquids as solvents in the production of anodes has emerged as a promising alternative, with the calcination temperature playing a decisive role in the anodes' durability and electrochemical properties. Anodes prepared with dipropyl ammonium butyrate (DPA-Bu) at 350 degrees C exhibit higher stability and improved results in terms of organic compound degradation.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Thermodynamics
Xinhang Liu, Adam Sims, Chris Murzyn, Nick G. Glumac, Edward L. Dreizin
Summary: The concentration of iodine generated by combustion of reactive material powder in an air-acetylene flame was measured and compared to calculations. The results suggest that the assumption of iodine release by burning reactive material particles is reasonable.
COMBUSTION SCIENCE AND TECHNOLOGY
(2021)
Article
Thermodynamics
Siva Kumar Valluri, Mirko Schoenitz, Edward Dreizin
Summary: Composite powders of boron with bismuth or cobalt fluoride were prepared by arrested reactive milling and studied for combustion behavior. It was found that the composite particles burned faster than elemental boron in air, but exhibited a single-stage combustion pattern. In flame combustion, the composite powders burned more slowly but in a similar single-stage manner, with reduced light emission suggesting lower temperatures.
COMBUSTION SCIENCE AND TECHNOLOGY
(2021)
Article
Thermodynamics
Kerri-Lee Chintersingh, Mirko Schoenitz, Edward L. Dreizin
Summary: This study prepared composite powders containing metal additives with boron using high energy mechanical milling, and conducted combustion experiments to analyze their performance. The results showed that adding Hf significantly accelerated combustion, while adding Fe improved the burn rate in air with no clear advantage in other oxidizing environments. Using acetonitrile and stearic acid as PCA for preparing B-Fe composites resulted in greater refinement of iron and stronger acceleration in the burn rates of the prepared powders particles in air.
COMBUSTION SCIENCE AND TECHNOLOGY
(2021)
Article
Thermodynamics
Siva Kumar Valluri, Mirko Schoenitz, Edward L. Dreizin
Summary: Micron-sized nanocomposite powders containing different metal fluorides were prepared, and their reactions upon heating were studied. Fluorination accelerated oxidation and reduced ignition temperature. The reaction mechanisms varied for different fuels and oxidizers.
COMBUSTION SCIENCE AND TECHNOLOGY
(2023)
Article
Thermodynamics
Elif Irem Senyurt, Edward L. Dreizin
Summary: A simplified heat and mass transfer model is used to predict thermal runaway of burning metal particles in an oxidizing gas. The model takes into account transition transport phenomena important for particles with sizes comparable to the mean free path of gas molecules. Different fuels like aluminum, magnesium, and boron are considered, with varying reaction kinetics and thermal accommodation coefficient values influencing the predicted results.
COMBUSTION AND FLAME
(2022)
Article
Nanoscience & Nanotechnology
Hicham Jabraoui, Alain Esteve, Mirko Schoenitz, Edward L. Dreizin, Carole Rossi
Summary: This theoretical work investigates the influence of nanopores at CuO-Al nanothermite interfaces on the initial stage of thermite reaction using ReaxFF molecular dynamics simulations. The presence of a pore significantly affects the growth kinetics and composition of the alumina layer, impacting the initiation properties of the nanothermite.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Energy & Fuels
Mehnaz Mursalat, Mirko Schoenitz, Edward L. Dreizin
Summary: Spherical boron powders were prepared by ball milling and their combustion performance was compared with irregularly-shaped milled and commercial powders. The results showed that ball milling shifted the onset of boron oxidation to lower temperatures and finer spherical powders exhibited higher initial oxidation rates and combustion activity.
Article
Chemistry, Applied
Mehnaz Mursalat, Holly McCann, Mirko Schoenitz, Edward L. Dreizin
Summary: In this study, solid pellets were prepared using aluminum-boron composite powders of different shapes. It was found that pellets made from spheroidal powders exhibited the highest strength without any binder, and also showed a delayed oxidation exotherm compared to the blended starting materials.
JOURNAL OF ENERGETIC MATERIALS
(2022)
Article
Thermodynamics
Purvam M. Gandhi, Mirko Schoenitz, Edward L. Dreizin
Summary: Metal-oxidizer nanocomposites have gained attention as potential gas-generating energetic materials that can replace or enhance CHNO compounds in certain applications. Experimentalists have used enclosed chambers to ignite metal-based energetic materials and report pressures. However, direct comparison of the reported pressures is difficult due to differences in chamber volume and mass. A parameter proportional to the released energy is proposed to harmonize experimental data, and calculations suggest that some nanothermites and ammonium nitrate-based energetic materials have achieved their theoretical performance levels. Furthermore, the calculations show that ammonium nitrate is a superior oxidizer compared to ammonium perchlorate.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Multidisciplinary
Ella V. Ivanova, Ashvinkumar Vasudevan, Elif Irem Senyurt, Mirko Schoenitz, Alexei F. Khalizov, Edward L. Dreizin, Gennady Y. Gor
Summary: In this study, experimental measurements and computational predictions were used to determine the surface tension values of DMMP and DIMP. The accuracy of the predictive method was validated by the agreement between the computational predictions and experimental results. Additionally, the surface tension values of sarin were also obtained using this method and compared with literature data. These findings are significant for predicting the formation and evolution of aerosols made of these chemicals.
Article
Thermodynamics
Purvam Mehulkumar Gandhi, Jonathan McNanna, Mirko Schoenitz, Edward L. Dreizin
Summary: Composite powders of boron and potassium nitrate (PN) with different particle shapes were prepared by milling with and without an emulsion as process control agent. The spherical powders showed more homogeneous mixing between boron and PN. The spherical composite powders exhibited lower ignition temperatures, lower activation energies for ignition, shorter ignition delays, and greater rates of pressure rise compared to irregularly-shaped powders.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Applied
Siva Kumar Valluri, Lawrence Salvati, Edward L. Dreizin, Dana D. Dlott
Summary: Metal/oxidizer composites have the potential to release more energy than organic explosives, but their slow energy release makes them unsuitable for high-performance explosives. Through arrested reactive milling (ARM), metal composite microparticles with internal pores were produced to facilitate rapid shear mixing of fuel and oxidizer under shock compression. By evaluating the thermal emission and ignition behavior of the composites, it was found that internal porosity can be engineered to increase the chemical reactivity of metal/oxidizer composites.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Applied
Siva Kumar Valluri, Lawrence Salvati III, Edward L. Dreizin, Dana D. Dlott
Summary: Metal/oxidizer composites are generally not suitable for high-performance explosives due to slow energy release, but internal porosity can be engineered to increase their chemical reactivity under shock.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Nanoscience & Nanotechnology
Mehnaz Mursalat, Ci Huang, Baptiste Julien, Mirko Schoenitz, Alain Esteve, Carole Rossi, Edward L. Dreizin
Summary: The study found that the low-temperature exothermic peak in Al/CuO nanocomposite reactive materials is caused by the release of oxygen between aluminum and CuO, accelerating ignition and combustion rate of the reactive powders.
ACS APPLIED NANO MATERIALS
(2021)
Article
Thermodynamics
Yifan Yang, Haodong Zhang, Linye Li, Mingming Gu, Xi Xia, Fei Qi
Summary: This paper investigates the formation of a blue whirl by controlling tangential and radial airflows. By using a unique fire whirl apparatus, the blue whirl can be formed directly upon ignition without going through the transient phase. The study also discovers new flame regimes and explores the mechanism behind the formation and transition of the blue whirl.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Xiaobin Qi, Songyan Gao, Zhiping Zhu, Qinggang Lyu, Haixia Zhang
Summary: This study experimentally investigated the propagation characteristics of reverse combustion under oxygen-limited and enriched conditions. The contribution of volatiles gas-phase oxidation and char surface oxidation to reverse combustion was evaluated. The results showed that oxygen enrichment expanded the operating range of oxygen flow rate for reverse combustion and enhanced the low-temperature oxidation of the solid fuel. The findings provide a better understanding of the driving mechanism of reverse combustion and have important implications for efficient thermal conversion of solid fuels.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Bingjie Chen, Peng Liu, Bingzhi Liu, Zhandong Wang, Xiang Gao, William L. Roberts
Summary: In this study, the low temperature oxidation of 1,2,4-trimethylbenzene was investigated using experiments and numerical simulations. The results showed the presence of toxic oxygenated aromatic compounds and proposed potential formation pathways. The numerical simulations accurately predicted the mole fractions of most compounds, but some compounds were missing.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Meng Sui, Zhiheng Zhu, Fashe Li, Hua Wang
Summary: The effect of adding ferrocene as a combustion catalyst to Jatropha biodiesel on its pyrolysis and combustion performance is investigated. The results show that adding ferrocene reduces activation energy and harmful emissions while improving combustion efficiency.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Manaf Sheyyab, Mohammed Abdulrahman, Subharaj Hossain, Patrick T. Lynch, Eric K. Mayhew, Kenneth Brezinsky
Summary: Fuel surrogates, simplified representations of complex fuels, accurately model speciation results and reaction kinetics, reproduce the ignition quality and chemical functional group compositions of their parent fuels.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Yan Wang, Shumeng Xie, Hannes Bottler, Yiqing Wang, Xinyi Chen, Arne Scholtissek, Christian Hasse, Zheng Chen
Summary: This study investigates how flow affects the ignition and transition process of a cool flame. The results show that the ignition energy determines the highest temperature and the strain rate influences the flame propagation and the transition from cool flame to hot flame.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Tanusree Chatterjee, Mengyuan Wang, Goutham Kukkadapu, Chih-Jen Sung, William J. Pitz
Summary: Cycloalkanes, including cyclohexane, are important hydrocarbons in transportation fuels. However, limited oxidation data at low-to-intermediate temperatures and inadequate predictive ability of kinetic models have hindered the understanding and improvement of cyclohexane oxidation. This study provides experimental and modeling results to develop a more accurate kinetic model for cyclohexane oxidation.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Tao Wu, Erik Hagen, Haiyang Wang, Dylan J. Kline, Michael R. Zachariah, Carole Rossi
Summary: It was found that incorporating CuO into Al/I2O5 can significantly reduce the ignition time and enhance the combustion performance. The optimum composition of 80/20 wt% of I2O5/CuO shows a 30 times shorter ignition time and produces a peak pressure and pressurization rate 4 and 26 times greater than traditional Al/I2O5. A series of characterizations helped unravel the cause of improvement and propose a reaction mechanism for this ternary Al/I2O5/CuO system. This study proposes a facile, inexpensive, and efficient way to enhance the combustion performance of Al/I2O5 biocidal nanoenergetic materials.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Mahmoud Gadalla, Shervin Karimkashi, Islam Kabil, Ossi Kaario, Tianfeng Lu, Ville Vuorinen
Summary: In this study, the flame initiation process in dual-fuel spray assisted combustion is explored through scale-resolved simulations, providing numerical evidence on the initiation of premixed flames. It is found that there is a transient mixed-mode combustion phase after ignition, followed by a primarily deflagrative combustion mode. The interactions between turbulence and premixed flame front are characterized in the corrugated regime.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Neeraj Kumar Pradhan, Arindrajit Chowdhury, Debasis Chakraborty, Neeraj Kumbhakarna
Summary: In this study, a modified model for predicting the burn rate of composite solid propellants is proposed. The model has been validated against experimental and theoretical results, and it outperforms existing models in all cases considered. The model is highly robust and provides results quickly, making it highly efficient in terms of time, effort, and computational resources.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Lili Ye, Zhihe Zhang, Fan Wang, Xiaodong Wang, Yiming Lu, Lei Zhang
Summary: This study investigated the pyrolysis mechanism of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) explosive using ab initio and kinetic modeling simulations. The results showed that N-NO2 bond fission and C-H beta-scission are important channels in the decomposition of HMX.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Andrei N. Lipatnikov, Hsuchew Lee, Peng Dai, Minping Wan, Vladimir A. Sabelnikov
Summary: This study investigates the importance of thermodiffusive and hydrodynamic instabilities of laminar flames in turbulent flows through numerical simulations. The analysis suggests that laminar flame instabilities play a minor role at sufficiently high Karlovitz numbers.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Shijie Xu, Yue Qiu, Leilei Xu, Jianqing Huang, Shen Li, Elna J. K. Nilsson, Zhongshan Li, Weiwei Cai, Marcus Alden, Xue-Song Bai
Summary: Metal powder is a promising carbon-free and recyclable energy carrier. In this study, a computational model for the combustion and phase change of micron-sized iron particles was proposed and validated. The model successfully captures the melting, surface reactions, cooling, and solidification processes. The study also reveals a two-stage solidification phenomenon and identifies a diffusion-controlled mechanism during the melting process. The reaction between iron and CH4/O2/N2 flame products is found to play a significant role in the iron combustion process.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Khalid Aljohani, Abd El-Sabor Mohamed, Haitao Lu, Henry J. Curran, S. Mani Sarathy, Aamir Farooq
Summary: This study investigates the impact of exhaust gas recirculation (EGR) and NOx on the ignition delay time of oxygenated gasoline. A gasoline surrogate model is developed and the experimental data are useful for predicting fuel ignition behavior in internal combustion engines. The results show that EGR inhibits gasoline reactivity, while NOx has a promoting effect at high temperatures. This research is important for understanding the combustion behavior of gasoline in engines.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Chengcheng Ao, Jia Yan, Tong Yan, Lidong Zhang, Pan Wang
Summary: This study investigates the inhibitory effect of ammonia blended with hydrocarbon fuels on soot formation. The results show that there is a chemical interaction between ammonia and polycyclic aromatic hydrocarbons (PAHs), blocking the formation of larger PAHs.
COMBUSTION AND FLAME
(2024)