Article
Energy & Fuels
Zahraa Dbouk, Nesrine Belhadj, Maxence Lailliau, Roland Benoit, Guillaume Dayma, Philippe Dagaut
Summary: The autoxidation of n-butane was experimentally studied in different conditions. Gas phase samples were analyzed by gas chromatography (GC) and Fourier transform infrared spectroscopy, while liquid phase samples were analyzed by high resolution mass spectrometry (HRMS) and high pressure liquid chromatography (HPLC). Hydroxyl and hydroperoxyl groups were detected in the oxidation products. Kinetic modeling using a literature kinetic mechanism showed the need for improvements to describe the oxidation of n-butane under the studied conditions.
Article
Thermodynamics
Nesrine Belhadj, Maxence Lailliau, Roland Benoit, Philippe Dagaut
Summary: This study investigated the oxidation of n-hexane under high pressure conditions, analyzing products through gas chromatography, infrared spectroscopy, and mass spectrometry, and simulating the reaction process with a kinetic reaction mechanism.
COMBUSTION AND FLAME
(2021)
Article
Thermodynamics
Bingzhi Liu, Qimei Di, Maxence Lailliau, Nesrine Belhadj, Philippe Dagaut, Zhandong Wang
Summary: In this study, the low-temperature oxidation chemistry of n-pentane was investigated using various analysis methods. Intermediate species were identified, contributing to the understanding of the reaction network of n-pentane. A detailed model was developed and validated against experimental data, showing the importance of rate constants and pressure-dependent reactions in kinetic model predictions. This highlights the need for accurate quantum chemistry calculations and robust chemical kinetic models.
COMBUSTION AND FLAME
(2023)
Article
Energy & Fuels
Geyuan Yin, Bo Xiao, Hao Zhao, Haochen Zhan, Erjiang Hu, Zuohua Huang
Summary: An experiment was conducted to investigate the chemical kinetic effect of dimethyl ether (DME) on ammonia combustion and NO formation in a jet-stirred reactor. The mole fractions of reactants and intermediates were measured under various conditions. The key reactions were identified through pathway and sensitivity analysis. The results showed that NH2 and HO2 played important roles in ammonia oxidation, while reactions like CH3 + NO2 = CH3O + NO and HNO + O2 = NO + HO2 were essential for NO formation.
Article
Energy & Fuels
Yitong Zhai, Zhandong Wang, Vasilios G. Samaras, S. Mani Sarathy
Summary: This study investigates the low-temperature oxidation of n-nonane and elucidates the formation mechanisms of various isomers through experimental and simulation approaches. It provides deep insights into the low-T oxidation of n-nonane and contributes to the development of kinetic models.
Article
Energy & Fuels
J. M. Colom-Diaz, M. U. Alzueta, Z. Zeng, M. Altarawneh, B. Z. Dlugogorski
Summary: This contribution presents experimental measurements of H2S and CH3SH oxidation, updates a kinetic model to simulate the data, and demonstrates high agreement between experimental and model results. The oxidation of CH3SH mainly proceeds through an intersystem crossing process, forming sulfine and eventually decomposing into CO + H2S and COS + H2. The results have potential applications in sour gas treatment and energy production.
Article
Thermodynamics
Yan Zhang, Jingxian Xia, Qilong Fang, Yuyang Li
Summary: The study shows that under the same conditions, TMS initiation temperature for pyrolysis is about 70 K later than neopentane, indicating slower reactivity; Hydrocarbon products are the main products of TMS, while neopentane's main products contain methane and other components; Si-C/C-C bond dissociation reactions and methane-elimination reactions are crucial fuel consumption pathways in TMS and neopentane pyrolysis.
COMBUSTION AND FLAME
(2022)
Article
Thermodynamics
Xiaoyuan Zhang, Shamjad P. Moosakutty, Rajitha P. Rajan, Mourad Younes, S. Mani Sarathy
Summary: This study investigates the oxidation of ammonia/hydrogen mixtures at intermediate temperatures using experimental and modeling approaches. The results show that hydrogen blending enhances the oxidation reactivity of ammonia, leading to increased OH radical production and accelerated ammonia consumption. Non-monotonous trends in NOx formation are observed at 99% conversion of ammonia, influenced by the competition between dilution and chemical effects of hydrogen addition.
COMBUSTION AND FLAME
(2021)
Article
Thermodynamics
Zhongkai Liu, Wenyu Sun, Qifeng Hou, Yi Gao, Xuefeng Fan, Shiqing Kang, Handong Liao, Weiye Chen, Feng Zhang, Jiuzhong Yang, Bin Yang
Summary: The unique resonance stabilization features of R and QOOH radicals of 2,5-hexanedione facilitated the investigation on the roles of carbonyl group in the oxidation of ketones. The competition between the reaction pair of CH3 + HO2 = CH3O + OH and CH3 + HO2 = CH4 + O-2 is the most influential factor for the fuel reactivity in the studied temperature regimes. Beta-scission reactions dominate the consumption of fuel radicals during the oxidation of 2,5-hexanedione.
COMBUSTION AND FLAME
(2021)
Article
Thermodynamics
Xuefeng Fan, Qifeng Hou, Wenyu Sun, Zhongkai Liu, Haodong Chen, Jiuzhong Yang, Long Zhao, Bin Yang
Summary: In this study, the oxidation behavior of ethyl methyl ether (EME) was investigated and compared with larger ethers such as diethyl ether (DEE) and di-n-propyl ether (DPE). Unlike the simplest dimethyl ether (DME) with double-NTC behavior, EME showed a wider temperature range of oxidation without obvious double-NTC behavior. The formation pathways of oxidation intermediates, such as acids, were explained based on the analysis of critical intermediates and the constructed kinetic model.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Physical
Shaocai Jin, Yaojie Tu, Hao Liu
Summary: This study reports on the experimental and kinetic modeling investigation of the co-oxidation behavior of NH3/CH4 binary fuel in a jet-stirred reactor. The experimental results reveal that NH3 tends to suppress CH4 oxidation in fuel-lean conditions, but no such effect is observed in stoichiometric and fuel-rich conditions. Kinetic modeling shows that the currently existing reaction mechanisms underestimate NO emissions in the low-intermediate temperature range, indicating the need for further optimization.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Energy & Fuels
Bingjie Chen, Stephan Kruse, Rochus Schmid, Liming Cai, Nils Hansen, Heinz Pitsch
Summary: This study investigates the formation pathways of oxygenated poly aromatic hydrocarbons (OPAH) through experiments on the oxidation of anisole and computational analysis. The results provide insights into the chemistry of OPAH formation and structure.
Article
Chemistry, Analytical
Xin Zhong, Hu Wang, Qingming Zuo, Zunqing Zheng, Jinglan Wang, Wenhao Yin, Mingfa Yao
Summary: Polyoxymethylene dimethyl ethers (DMMn) is considered a potential alternative fuel for transportation usage. The study investigates the pyrolysis of DMM1-3 in a jet stirred reactor (JSR) and reveals that the reactivity and initial pyrolysis temperature are significantly influenced by the increase of n in DMM1-3. Methane and methyl formate are key pyrolysis products affected by the fuel-specific chain initiation reactions. Competitive channels affecting formaldehyde production of DMM2 and DMM3 were also identified.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2021)
Article
Energy & Fuels
Yitong Zhai, Beibei Feng, Yan Zhang, Bowen Mei, Jiabiao Zou, Jiuzhong Yang, Lidong Zhang, S. M. Sarathy
Summary: This study investigates the low-temperature oxidation behavior of Methyl heptanoate (MHP) and identifies the dominant reaction pathways for its consumption, providing valuable insights into biodiesel oxidation chemistry.
Article
Thermodynamics
Anhao Zhong, Zeyan Qiu, Xinling Li, Zhen Huang, Dong Han
Summary: An experimental and kinetic study on the pyrolysis and oxidation of isopentane was conducted using a jet-stirred reactor at various conditions. Three literature kinetic models were employed and modified to improve predictions on fuel species and ignition delay times. The results revealed sensitivity of fuel consumption and oxidation reactivity to specific reactions and temperature ranges.
COMBUSTION AND FLAME
(2022)
Article
Thermodynamics
Nesrine Belhadj, Roland Benoit, Maxence Lailliau, Valentin Glasziou, Philippe Dagaut
Summary: The oxidation of a stoichiometric diethyl ether-oxygen-nitrogen mixture containing 500 ppm of fuel was studied in a jet-stirred reactor at 10 atm and a residence time of 1 s. Various techniques were used to analyze the products, including gas chromatography, mass spectrometry, and FTIR. Multiple fuel-specific products were detected, including hydroperoxides, diols, carbonyl hydroperoxides, acetic acid, di-keto ethers, cyclic ethers, and highly oxygenated molecules.
COMBUSTION AND FLAME
(2021)
Article
Thermodynamics
Nesrine Belhadj, Roland Benoit, Philippe Dagaut, Maxence Lailliau, Bruno Moreau, Fabrice Foucher
Summary: The oxidation of a gasoline model-fuel containing n-heptane and isooctane was studied in different experimental conditions, and the products were analyzed by mass spectrometry.
COMBUSTION AND FLAME
(2021)
Article
Energy & Fuels
Nesrine Belhadj, Zahraa Dbouk, Maxence Lailliau, Roland Benoit, Bruno Moreau, Fabrice Foucher, Philippe Dagaut
Summary: This study extends the previous research on the oxidation of di-n-butyl ether (DBE) to include its oxidation in a motored homogeneous charge compression ignition engine. The study reveals that despite the different experimental conditions, the oxidation mechanism of DBE remains similar and leads to the formation of the same chemical products.
Article
Energy & Fuels
Nesrine Belhadj, Maxence Lailliau, Zahraa Dbouk, Roland Benoit, Bruno Moreau, Fabrice Foucher, Philippe Dagaut
Summary: This study compares the oxidation products of a gasoline surrogate fuel under motored engine conditions with those obtained in a jet-stirred reactor (JSR) and rapid compression machine (RCM). The results show that despite the different experimental conditions, similar products are formed, indicating a common chemical mechanism operates in all three conditions.
Article
Thermodynamics
Cheng Xie, Maxence Lailliau, Gani Issayev, Qiang Xu, Weiye Chen, Philippe Dagaut, Aamir Farooq, S. Mani Sarathy, Lixia Wei, Zhandong Wang
Summary: Benefitting from instrumental analysis methods, this study investigates the low temperature oxidation of n-heptane to gain insight into alkane low temperature oxidation chemistry. The results contribute to reducing deviations between model predictions and experimental measurements, and provide a comprehensive kinetic model for n-heptane oxidation.
COMBUSTION AND FLAME
(2022)
Article
Thermodynamics
Zeynep Serinyel, Maxence Lailliau, Guillaume Dayma, Philippe Dagaut
Summary: The oxidation of di-isopropyl-ether (DIPE) was investigated in a jet-stirred reactor under different fuel conditions. Mole fraction profiles were obtained and analyzed by gas chromatography and Fourier transform infrared spectrometry. Unlike previous studies on ethers, DIPE exhibited no low-temperature reactivity under the same experimental conditions. The oxidation of DIPE in rich mixture resembled pyrolysis, producing propene and isopropanol, while isopropanol was not observed under lean conditions. DIPE showed lower fuel conversion compared to other symmetric ethers previously studied, as confirmed by simulation with the ether oxidation mechanism.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Physical
Zahraa Dbouk, Nesrine Belhadj, Maxence Lailliau, Roland Benoi, Philippe Dagaut
Summary: Low-temperature oxidation of limonene-O2-N2 mixtures was studied using various analytical techniques. The results showed the formation of a wide range of oxygenated compounds through different reaction pathways.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Thermodynamics
Bingzhi Liu, Qimei Di, Maxence Lailliau, Nesrine Belhadj, Philippe Dagaut, Zhandong Wang
Summary: In this study, the low-temperature oxidation chemistry of n-pentane was investigated using various analysis methods. Intermediate species were identified, contributing to the understanding of the reaction network of n-pentane. A detailed model was developed and validated against experimental data, showing the importance of rate constants and pressure-dependent reactions in kinetic model predictions. This highlights the need for accurate quantum chemistry calculations and robust chemical kinetic models.
COMBUSTION AND FLAME
(2023)
Article
Energy & Fuels
L. Boualem, Z. Serinyel, A. Nicolle, M. Lailliau, P. Dagaut, G. Dayma
Summary: This study investigates the oxidation of fenchone, a strained ring molecule, in a jet-stirred reactor at high pressure. The results show that during fenchone oxidation, the carbonyl group mainly transforms into CO, CO2, and formaldehyde. Heavier carbonyl species are identified at lower quantities, indicating early decarbonylation. Aromatic compounds such as benzene and toluene are formed especially in rich conditions, and potential oxygenated pollutants like methacrolein and acetaldehyde are also quantified.
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)