S. Girhe, A. Snackers, T. Lehmann, R. Langer, F. Loffredo, R. Glaznev, J. Beeckmann, H. Pitsch
{"title":"氨和氨/氢燃烧:动力学模型的全面定量评估和关键参数检查","authors":"S. Girhe, A. Snackers, T. Lehmann, R. Langer, F. Loffredo, R. Glaznev, J. Beeckmann, H. Pitsch","doi":"10.1016/j.combustflame.2024.113560","DOIUrl":null,"url":null,"abstract":"<div><p>Ammonia (NH<sub>3</sub>) stands as a pivotal player in the global shift towards carbon-free energy systems. Reliable chemical kinetic models are crucial for advancements in NH<sub>3</sub>-based combustion technologies. Despite the existence of quite a large number of individual models, their validations occur under different, and most often, under limited sets of conditions and are predominantly based on graphical comparisons with experimental data. This study performs a comprehensive quantitative assessment of 16 recent models based on an extensive experimental database for pure NH<sub>3</sub> and NH<sub>3</sub>/H<sub>2</sub> mixtures. The foundation for this quantitative assessment lies in a similarity score computed between smoothly interpolated experimental and corresponding prediction curves. The assessment leverages the extensive range of experimental data sets available in the literature and was categorized according to distinct target quantities, including species concentrations, ignition delay times, and laminar burning velocities. The species concentration assessment was further sub-categorized according to pyrolysis, high-, intermediate- and low-temperature oxidation, and the thermal DeNO<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> process. The comprehensive evaluation revealed significant differences between the models’ performances, with some models exhibiting better agreement than others. None of the models delivered satisfactory agreement across all conditions, emphasizing the need for further improvements. The model performances were scrutinized under the different categories to examine critical kinetic parameters and offer insights for potential improvement. In the broader context, consolidating a comprehensive NH<sub>3</sub>/H<sub>2</sub> model necessitates amalgamating insights from diverse kinetic modeling, experimental, and theoretical computation studies. This work serves as a foundational step in this direction, contributing to the ongoing efforts to refine the understanding of NH<sub>3</sub> combustion.</p><p><strong>Novelty and significance statement</strong></p><p>This study comprehensively evaluates 16 recent NH<sub>3</sub> combustion kinetic models using a holistic similarity score and extensive experimental data on NH<sub>3</sub> and NH<sub>3</sub>/H<sub>2</sub>. Through analysis of representative experiments across different kinetic regimes, we pinpoint key kinetic parameters and their impact on prediction agreement. This work serves as a foundational step towards establishing a consolidated model that integrates insights from various kinetic modeling as well as theoretical and experimental kinetic data, enhancing our understanding of NH<sub>3</sub> combustion through a unified approach.</p></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":null,"pages":null},"PeriodicalIF":5.8000,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0010218024002694/pdfft?md5=27465bd08ae216c1f7a48aaef40372e2&pid=1-s2.0-S0010218024002694-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Ammonia and ammonia/hydrogen combustion: Comprehensive quantitative assessment of kinetic models and examination of critical parameters\",\"authors\":\"S. Girhe, A. Snackers, T. Lehmann, R. Langer, F. Loffredo, R. Glaznev, J. Beeckmann, H. Pitsch\",\"doi\":\"10.1016/j.combustflame.2024.113560\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Ammonia (NH<sub>3</sub>) stands as a pivotal player in the global shift towards carbon-free energy systems. Reliable chemical kinetic models are crucial for advancements in NH<sub>3</sub>-based combustion technologies. Despite the existence of quite a large number of individual models, their validations occur under different, and most often, under limited sets of conditions and are predominantly based on graphical comparisons with experimental data. This study performs a comprehensive quantitative assessment of 16 recent models based on an extensive experimental database for pure NH<sub>3</sub> and NH<sub>3</sub>/H<sub>2</sub> mixtures. The foundation for this quantitative assessment lies in a similarity score computed between smoothly interpolated experimental and corresponding prediction curves. The assessment leverages the extensive range of experimental data sets available in the literature and was categorized according to distinct target quantities, including species concentrations, ignition delay times, and laminar burning velocities. The species concentration assessment was further sub-categorized according to pyrolysis, high-, intermediate- and low-temperature oxidation, and the thermal DeNO<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> process. The comprehensive evaluation revealed significant differences between the models’ performances, with some models exhibiting better agreement than others. None of the models delivered satisfactory agreement across all conditions, emphasizing the need for further improvements. The model performances were scrutinized under the different categories to examine critical kinetic parameters and offer insights for potential improvement. In the broader context, consolidating a comprehensive NH<sub>3</sub>/H<sub>2</sub> model necessitates amalgamating insights from diverse kinetic modeling, experimental, and theoretical computation studies. This work serves as a foundational step in this direction, contributing to the ongoing efforts to refine the understanding of NH<sub>3</sub> combustion.</p><p><strong>Novelty and significance statement</strong></p><p>This study comprehensively evaluates 16 recent NH<sub>3</sub> combustion kinetic models using a holistic similarity score and extensive experimental data on NH<sub>3</sub> and NH<sub>3</sub>/H<sub>2</sub>. Through analysis of representative experiments across different kinetic regimes, we pinpoint key kinetic parameters and their impact on prediction agreement. This work serves as a foundational step towards establishing a consolidated model that integrates insights from various kinetic modeling as well as theoretical and experimental kinetic data, enhancing our understanding of NH<sub>3</sub> combustion through a unified approach.</p></div>\",\"PeriodicalId\":280,\"journal\":{\"name\":\"Combustion and Flame\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.8000,\"publicationDate\":\"2024-07-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0010218024002694/pdfft?md5=27465bd08ae216c1f7a48aaef40372e2&pid=1-s2.0-S0010218024002694-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Combustion and Flame\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0010218024002694\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Combustion and Flame","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010218024002694","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
Ammonia and ammonia/hydrogen combustion: Comprehensive quantitative assessment of kinetic models and examination of critical parameters
Ammonia (NH3) stands as a pivotal player in the global shift towards carbon-free energy systems. Reliable chemical kinetic models are crucial for advancements in NH3-based combustion technologies. Despite the existence of quite a large number of individual models, their validations occur under different, and most often, under limited sets of conditions and are predominantly based on graphical comparisons with experimental data. This study performs a comprehensive quantitative assessment of 16 recent models based on an extensive experimental database for pure NH3 and NH3/H2 mixtures. The foundation for this quantitative assessment lies in a similarity score computed between smoothly interpolated experimental and corresponding prediction curves. The assessment leverages the extensive range of experimental data sets available in the literature and was categorized according to distinct target quantities, including species concentrations, ignition delay times, and laminar burning velocities. The species concentration assessment was further sub-categorized according to pyrolysis, high-, intermediate- and low-temperature oxidation, and the thermal DeNO process. The comprehensive evaluation revealed significant differences between the models’ performances, with some models exhibiting better agreement than others. None of the models delivered satisfactory agreement across all conditions, emphasizing the need for further improvements. The model performances were scrutinized under the different categories to examine critical kinetic parameters and offer insights for potential improvement. In the broader context, consolidating a comprehensive NH3/H2 model necessitates amalgamating insights from diverse kinetic modeling, experimental, and theoretical computation studies. This work serves as a foundational step in this direction, contributing to the ongoing efforts to refine the understanding of NH3 combustion.
Novelty and significance statement
This study comprehensively evaluates 16 recent NH3 combustion kinetic models using a holistic similarity score and extensive experimental data on NH3 and NH3/H2. Through analysis of representative experiments across different kinetic regimes, we pinpoint key kinetic parameters and their impact on prediction agreement. This work serves as a foundational step towards establishing a consolidated model that integrates insights from various kinetic modeling as well as theoretical and experimental kinetic data, enhancing our understanding of NH3 combustion through a unified approach.
期刊介绍:
The mission of the journal is to publish high quality work from experimental, theoretical, and computational investigations on the fundamentals of combustion phenomena and closely allied matters. While submissions in all pertinent areas are welcomed, past and recent focus of the journal has been on:
Development and validation of reaction kinetics, reduction of reaction mechanisms and modeling of combustion systems, including:
Conventional, alternative and surrogate fuels;
Pollutants;
Particulate and aerosol formation and abatement;
Heterogeneous processes.
Experimental, theoretical, and computational studies of laminar and turbulent combustion phenomena, including:
Premixed and non-premixed flames;
Ignition and extinction phenomena;
Flame propagation;
Flame structure;
Instabilities and swirl;
Flame spread;
Multi-phase reactants.
Advances in diagnostic and computational methods in combustion, including:
Measurement and simulation of scalar and vector properties;
Novel techniques;
State-of-the art applications.
Fundamental investigations of combustion technologies and systems, including:
Internal combustion engines;
Gas turbines;
Small- and large-scale stationary combustion and power generation;
Catalytic combustion;
Combustion synthesis;
Combustion under extreme conditions;
New concepts.