Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113053
Aravind Ravi, Philip de Goey, Jeroen van Oijen
{"title":"Effect of particle size distribution on the laminar flame speed of iron aerosols","authors":"Aravind Ravi, Philip de Goey, Jeroen van Oijen","doi":"10.1016/j.combustflame.2023.113053","DOIUrl":"10.1016/j.combustflame.2023.113053","url":null,"abstract":"<div><p>Iron particles in air burn in heterogeneous combustion mode and the flame speed is very sensitive to particle size. Previous numerical work on the propagation of flames in iron dust was based on average particle sizes. However, in practice, experiments are conducted with particle size distributions (PSD). This makes it challenging to compare different experiments as the samples used in those studies vary (the average particle size might be similar but not the particle size distribution). It is the aim of the current work to provide insight into the effect of particle size distribution on flame propagation. This involves identifying the minimum number of discrete averaged particle sizes (bins) required in the simulations to capture the burning characteristics of the PSD. Then, flame speed and flame structure for a narrow and broad distribution are investigated. It is shown that the equivalence ratio at which the maximum flame speed occurs for certain mean particle sizes varies with the width of the particle size distribution. The difference in the flame speed between the same average particle size but different standard deviation varies as a function of <span><math><mi>β</mi></math></span> (ratio between standard deviation and average particle size), not just the average particle size itself. For a constant <span><math><mi>β</mi></math></span> at a particular equivalence ratio, the difference in the flame speed between PSD and mono-dispersed aerosols is approximately the same irrespective of the particle size. The effects of the smaller and bigger particles in the PSD on the flame speed and flame structure are also systematically investigated. The findings in this study confirm that the particle width of the PSD plays a crucial role and that experiments and simulations can not be readily compared if different PSDs are used.</p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113053"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0010218023004285/pdfft?md5=cd79cd30b97779bf0f6ebd6f264d5369&pid=1-s2.0-S0010218023004285-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44189851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113040
Khalid Alhazmi, S. Mani Sarathy
{"title":"Adaptive phase shift control of thermoacoustic combustion instabilities using model-free reinforcement learning","authors":"Khalid Alhazmi, S. Mani Sarathy","doi":"10.1016/j.combustflame.2023.113040","DOIUrl":"10.1016/j.combustflame.2023.113040","url":null,"abstract":"<div><p>Combustion instability is a significant risk in the development of new engines when using novel zero-carbon fuels such as ammonia and hydrogen. These instabilities can be difficult to predict and control, making them a major barrier to the adoption of carbon-free gas turbine<span> technologies. In order to address this challenge, we propose the use of model-free reinforcement learning (RL) to adjust the parameters of a phase-shift controller in a time-varying combustion system. Our proposed algorithm was tested in a simulated time-varying combustion system, where it demonstrated excellent performance compared to other model-free and model-based methods, including extremum seeking controllers and self-tuning regulators. The ability of RL to effectively adjust the parameters of a phase-shift controller in a time-varying system, while also considering the safety implications of online system exploration, makes it a promising tool for mitigating combustion instabilities and enabling the development of safer, more efficient carbon-free gas turbine technologies.</span></p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113040"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45231053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113044
Michael Ullman , Supraj Prakash , Deborah Jackson , Venkat Raman , Carson Slabaugh , John Bennewitz
{"title":"Self-excited wave stabilization in a linear detonation combustor","authors":"Michael Ullman , Supraj Prakash , Deborah Jackson , Venkat Raman , Carson Slabaugh , John Bennewitz","doi":"10.1016/j.combustflame.2023.113044","DOIUrl":"10.1016/j.combustflame.2023.113044","url":null,"abstract":"<div><p><span><span>Detonative combustors, such as </span>rotating detonation engines, have increasingly been viewed as next-generation propulsion and </span>power generation systems<span><span> because they offer higher theoretical thermal efficiencies than conventional constant-pressure combustors. In order for these systems to be realized in a practical context, the impacts of inflow and outlet conditions, reactant mixing, and interactions between counter-propagating waves must be better understood. To examine these phenomena in a simplified geometry, the present work considers a methane-oxygen reflective shuttling detonation combustor with an open-closed chamber configuration. High-fidelity simulations are conducted for two equivalence ratio conditions (lean and rich), and comparisons are made to complementary experiments. The results show that self-sustained steady-state wave behavior consists of minimally-reacting left-running waves and right-running detonation waves. The lean case is found to establish steady-state operation after a shorter time and exhibit detonation waves after a shorter distance from the closed end of the chamber. The simulations are able to predict the experimentally observed trends in the wave velocity in the direction of propagation. Wave-relative averaged flow fields show considerable reactant stratification and parasitic combustion ahead of the waves, likely contributing to their low speeds and pressures relative to ideal detonations. Conditional statistics ahead and behind the waves indicate that peaks in heat release occur at both lean and rich conditions near the open end of the chamber, and incomplete fuel </span>oxidation<span> in the primary detonation waves leads to delayed oxygen consumption and higher temperatures downstream.</span></span></p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113044"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48114523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Improving volume-averaged simulations of matrix-stabilized combustion through direct X-ray µCT characterization: Application to NH3/H2-air combustion","authors":"Thorsten Zirwes , Guillaume Vignat , Edna R. Toro , Emeric Boigné , Khaled Younes , Dimosthenis Trimis , Matthias Ihme","doi":"10.1016/j.combustflame.2023.113020","DOIUrl":"10.1016/j.combustflame.2023.113020","url":null,"abstract":"<div><p><span>Porous media<span> combustion (PMC) relies on internal heat recirculation in an open-cell ceramic foam matrix to enhance the flame speed of fuels with poor combustion properties<span>. Volume-averaged simulations are often used to study the combustion performance and pollutant emissions of such systems. However, due to the varying complexity of matrix geometries found in practical burners, as well as the wide range of closure models for the constitutive relations of the solid phase, contradicting statements about the predictive accuracy of these volume-averaged models can be found in the literature. In this work, we propose an open-source modeling framework for accurate volume-averaged PMC simulations by using first-principles methods to determine effective properties used in closure models. This framework relies on adequately characterizing the topology of the solid matrix, using commonly available X-ray computed microtomography. With this approach, significant improvements in accuracy are reported compared to empirical models from the literature. The framework based on first-principle evaluations of constitutive relations is compared against experimental measurements conducted on an interface-stabilized burner operated with premixed NH</span></span></span><sub>3</sub>/H<sub>2</sub>-air. The model shows good agreement for exhaust gas composition and stability limits. The proposed simulation framework performs significantly better than state-of-the-art techniques that employ commonly used empirical correlations for effective matrix properties.</p></div><div><h3>Statement of Significance</h3><p>We present a new open-source simulation framework for improved characterization of porous media combustion. By utilizing µCT techniques, accurate effective matrix properties can be determined from first-principle simulations. These effective properties are used in closure models for 1D volume-averaged reacting flow simulations using appropriate sub-models for heat recirculation. This modeling framework is able to reliably predict stability limits while conventional closure models yield erroneous trends. Assessment of the resulting modeling framework is performed using experiments with exhaust gas characterization performed on a NH<sub>3</sub>/H<sub>2</sub>-air porous media burner.</p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113020"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49450156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113049
Marieta K. Zakaryan , Narine H. Amirkhanyan , Khachik T. Nazaretyan , Suren L. Kharatyan , Khachatur V. Manukyan
{"title":"Combustion synthesis mechanism of the Ni(NO3)2 + hexamethylenetetramine solutions to prepare nickel nanomaterials","authors":"Marieta K. Zakaryan , Narine H. Amirkhanyan , Khachik T. Nazaretyan , Suren L. Kharatyan , Khachatur V. Manukyan","doi":"10.1016/j.combustflame.2023.113049","DOIUrl":"10.1016/j.combustflame.2023.113049","url":null,"abstract":"<div><p><span>This work reports the combustion synthesis mechanism in a system with hexamethylenetetramine (C</span><sub>6</sub>H<sub>12</sub>N<sub>4</sub>) as the fuel and nickel nitrate (Ni(NO<sub>3</sub>)<sub>2</sub><span><span>) as the oxidizer. Detailed investigations using combustion diagnostic methods, thermal analysis, and mass spectroscopy measurements allow us to propose that the process includes the </span>multistage decomposition of the oxidizer and sublimation of the fuel. The latter decomposes at the gas phase and releases nitrogen (N</span><sub>2</sub>), hydrazine (N<sub>2</sub>H<sub>4</sub>), and methane (CH<sub>4</sub><span>). The nitrogen oxides (NO, NO</span><sub>2</sub>, N<sub>2</sub>O) emitted at the decomposition of Ni(NO<sub>3</sub>)<sub>2</sub>·2Ni(OH)<sub>2</sub>·4H<sub>2</sub>O intermediate, react with CH<sub>4</sub> and N<sub>2</sub>H<sub>4</sub><span>. These highly exothermic reactions determine the maximum temperature of combustion. Comparative kinetic consideration allows us to attribute the Ni(NO</span><sub>3</sub>)<sub>2</sub>·2Ni(OH)<sub>2</sub>·4H<sub>2</sub><span>O decomposition producing nitrogen oxides and nickel oxide (NiO) as the rate-limiting stage of the process. Excessive amounts of N</span><sub>2</sub>H<sub>4</sub> and CH<sub>4</sub><span> in the fuel-rich system reduce NiO to nanoscale Ni. The synthesized Ni readily consolidates into samples with relative densities above 90%, even at 773 K during fast processing.</span></p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113049"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43780567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113035
Benjamin J. Musick , Manoj Paudel , Praveen K. Ramaprabhu , Jacob A. McFarland
{"title":"Numerical simulations of droplet evaporation and breakup effects on heterogeneous detonations","authors":"Benjamin J. Musick , Manoj Paudel , Praveen K. Ramaprabhu , Jacob A. McFarland","doi":"10.1016/j.combustflame.2023.113035","DOIUrl":"10.1016/j.combustflame.2023.113035","url":null,"abstract":"<div><p><span>Evaporation and breakup of droplets are critical phenomena in the liquid-fueled, multiphase detonation process<span>. Understanding the relevant conditions and times for each process is crucial for predicting real world behavior. In this paper, the effects of evaporation and breakup on the multiphase detonation process will be explored through Euler-Lagrange (EL) simulations. Various droplet sizes of n-dodecane (C</span></span><span><math><msub><mrow></mrow><mn>12</mn></msub></math></span>H<span><math><msub><mrow></mrow><mn>26</mn></msub></math></span>) are reacted with oxygen (O<span><math><msub><mrow></mrow><mn>2</mn></msub></math></span><span>) utilizing a single-step global reaction mechanism. Droplet processes are modeled using temperature dependent thermophysical properties through the liquid-gas phase change and into the supercritical<span><span> regime. Two aerodynamic breakup models are considered (based on theorized hydrodynamic instability mechanisms) from both empirical and theoretical approaches. </span>Detonation wave velocity deficits are observed to be sensitive to breakup and evaporation time. It is shown that droplets redistribute fuel vapor mass over their lifetime, perturbing the equivalence ratio and creating vapor rich regions that cannot fully react. It was shown that as the total evaporation time decreases (shorter breakup time), the detonation structure becomes more like the idealized gaseous detonation case.</span></span></p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113035"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45087978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113005
Yaquan Ai , Han Wu , Vladimir Markov , Jianhui Zhao , Xiangrong Li
{"title":"Impact of fuel properties on the transition of liquid-gas interface dynamics under supercritical pressure","authors":"Yaquan Ai , Han Wu , Vladimir Markov , Jianhui Zhao , Xiangrong Li","doi":"10.1016/j.combustflame.2023.113005","DOIUrl":"10.1016/j.combustflame.2023.113005","url":null,"abstract":"<div><p><span><span>Fuel injection dynamics transition from two-phase theory to single-phase dense fluid dynamics are a crucial phenomenon that markedly affects the mixing process and subsequent combustion under diesel engine-relevant conditions. As the significant effect of fuel properties on the timescale and mechanism of this transition remains elusive yet, this work focuses on the impact of fuel properties on the transition to single-phase dense fluid at </span>supercritical<span> pressure. The detailed thermodynamic structure of non-continuum gas-liquid interfaces at supercritical pressures was constructed through gradient theory, and its evolution was analyzed. The driving mechanism of transition from spray to single-phase dense fluid was discussed. The influences of fuel properties on the timescale and mechanism of breakdown of the two-phase theory were investigated through the comparison of three different alkanes. Theoretical analysis suggests that the transition from spray to single-phase dense fluid is jointly promoted by the thickening interface, the diminished surface tension, and the shorter molecular mean free path<span>. The gas-liquid interface of lighter-alkane/nitrogen binary systems is more inclined to evolve into the continuum length-scale regime. The cause is a combination of two aspects: (1) smaller thermodynamic potential<span> energy density difference </span></span></span></span><span><math><mrow><mover><mi>ω</mi><mo>¯</mo></mover><mrow><mo>(</mo><msub><mi>ϱ</mi><mi>M</mi></msub><mo>)</mo></mrow><mo>−</mo><msub><mover><mi>ω</mi><mo>¯</mo></mover><mi>s</mi></msub></mrow></math></span><span> and smaller interfacial tangential pressure across lighter alkanes/nitrogen interfaces lead to broader interfaces and smaller surface tension, (2) the more volatile nature of lighter alkanes results in shorter molecular mean free path. The minimum reduced pressure required for gas-liquid interfaces to reach critical mixing states is lower for lighter and more volatile alkanes at the same reduced temperature. From a time-scale perspective, the non-continuum gas-liquid interfaces evolve into the continuum length scale regime later for heavier alkanes. This suggests that the transition to the diffusive mixing mechanism occurs further downstream for heavier alkane sprays. A conceptual diagram was presented to illustrate the effect of fuel properties on the transition.</span></p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113005"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47621597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113029
Feng Guo, Nozomu Hashimoto, Osamu Fujita
{"title":"Revealing the role of limiting oxygen concentration test for a wick flame in characterizing the liquid fuel flammability","authors":"Feng Guo, Nozomu Hashimoto, Osamu Fujita","doi":"10.1016/j.combustflame.2023.113029","DOIUrl":"10.1016/j.combustflame.2023.113029","url":null,"abstract":"<div><p>A two-dimensional numerical model was established to simulate the wick combustion system for determining the limiting oxygen concentration (LOC) of organic solvents, called the wick-LOC method. The ethanol wick flame under forced flow with decreased oxygen concentrations in normal gravity was studied numerically. Three simplified reaction mechanisms, 1-step, 2-step, and quasi-global mechanisms of ethanol were employed in the simulations for comparison with experimental results. The responses of flame height and edge flame standoff distance to the oxygen decrease were analyzed for validation. As the oxygen concentration was reduced to the stability limit of the full flame, the blow-off of the edge flame can be observed. By comparing the simulated LOCs and near-limit stabilized flame structures, the 2-step mechanism can reproduce the wick-LOC well, while the quasi-global mechanism can provide a more detailed flame structure. Further investigation into flame blow-off processes revealed that the reaction rate in fuel-lean conditions is more important for determining the wick-LOC, and the local flow velocities at the flame kernel are almost constant until blow-off occurs. By combining the flame stabilization theory with simulations, the physical meaning of the wick-LOC value can be explained as the oxygen concentration where the local flow velocity can be balanced with critical edge flame speed (more fundamentally, the critical laminar burning velocity) in a certain fuel-lean equivalence ratio. Further applications of the wick-LOC method are expected to examine the simplified reaction mechanisms of other liquid fuels.</p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113029"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42681409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.113048
Lan Jiang , Hui Li , Ruibing Lv , Jinxing Wang , Siwei Song , Nan Sun , Michael Gozin , Kangcai Wang , Qinghua Zhang
{"title":"Energetic hydrogen-bonded open-framework as promising green combustion catalyst for nitramine-based solid propellants","authors":"Lan Jiang , Hui Li , Ruibing Lv , Jinxing Wang , Siwei Song , Nan Sun , Michael Gozin , Kangcai Wang , Qinghua Zhang","doi":"10.1016/j.combustflame.2023.113048","DOIUrl":"https://doi.org/10.1016/j.combustflame.2023.113048","url":null,"abstract":"<div><p><span>The development of halogen-free nitramine-based green solid propellants has attracted a significant interest due to their application in rapidly developing aerospace technologies. However, relatively low burn rates, and generation of high pressure in the combustion chamber limit applications of such propellants. The alleviation of these problems could be achieved by using suitable combustion catalysts. Herein, a new energetic nitrogen-rich open framework compound </span><strong>1</strong> was prepared and evaluated as an efficient Pb-free combustion catalyst for HMX-nitrocellulose-nitroglycerin solid composite propellant formulation. Compound <strong>1</strong><span> was synthesized by a straightforward one-step process, its structure was comprehensively characterized by x-ray crystallography, and it was found to be thermostable (decomposition at 289 °C), insensitive to mechanical impact and friction (60 J, 360 N), and showed high hydrolytic stability. A propellant formulation containing 3.0 wt.% of </span><strong>1</strong> exhibited 45% increase in its burning rate (under 6.0 MPa) <em>versus</em> catalyst-free reference propellant. In the pressure range of 3–10 MPa, the pressure exponent was calculated to be 0.32, which is more than two times lower than of the reference propellant. These impressive properties of catalyst <strong>1</strong> suggest that it has a great potential to be further used in the development of future highly energetic green solid propellants.</p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 113048"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72249971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2023-11-01DOI: 10.1016/j.combustflame.2023.112998
Xuan Ren , Hao Chen , Bei Qu , Xiaolong Fu , Shuyuan Liu , Shutong Cao , Jinhu Liang , Dong Zheng , Feng Zhang , Yang Li
{"title":"Ab initio kinetics of H-atom abstraction from monomethylhydrazine","authors":"Xuan Ren , Hao Chen , Bei Qu , Xiaolong Fu , Shuyuan Liu , Shutong Cao , Jinhu Liang , Dong Zheng , Feng Zhang , Yang Li","doi":"10.1016/j.combustflame.2023.112998","DOIUrl":"10.1016/j.combustflame.2023.112998","url":null,"abstract":"<div><p>Monomethylhydrazine (CH<sub>3</sub>NHNH<sub>2</sub><span>, MMH) has been widely used as a propellant for attitude or trajectory control motors. Multi-channel reaction kinetics of H-atom abstraction in MMH may improve the understanding of combustion properties and the modeling of its chemical kinetics mechanisms. This study systematically investigated the </span><em>ab initio</em> kinetics of H-abstraction reactions of MMH with nine species: NO<sub>2</sub>, OH, H, O<sub>2</sub>, HO<sub>2</sub>, NH<sub>2</sub>, CH<sub>3</sub>, CH<sub>3</sub>O, and CH<sub>3</sub>O<sub>2</sub>. Four different H-atom abstraction were considered, resulting in the formation of corresponding CH<sub>3</sub>NNH<sub>2</sub>, t-CH<sub>3</sub>NHNH, c-CH<sub>3</sub>NHNH, and CH<sub>2</sub>NHNH<sub>2</sub><span> radical. Their kinetic information was analyzed, including reaction enthalpy, barrier height, potential energy surface, and rate coefficient. An updated kinetics mechanism of the MMH system with 89 species and 547 reactions was applied for ignition delay time (IDT) simulations and sensitivity analyses. The results suggest that: (1) a distinction between t-CH</span><sub>3</sub>NHNH<sub>2</sub> and c-CH<sub>3</sub>NHNH<sub>2</sub> should be considered, (2) c-HONO and HNO<sub>2</sub> are the main products of H-abstraction reactions in MMH + NO<sub>2</sub>, (3) MMH + CH<sub>3</sub>O is a very fast reaction, which has previously been mechanistically neglected, (4) the IDTs of the MMH/NTO system had marked changes at low temperatures, which were mainly due to the influence of H-abstraction reactions from MMH by NO<sub>2</sub>, and (5) the new MMH mechanism predicts IDTs for MMH in “air” that were noticeable effected at all conditions.</p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"257 ","pages":"Article 112998"},"PeriodicalIF":4.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46210971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}