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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
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2025
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| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2510.09860 |
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| _version_ | 1866914087539048448 |
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| author | Kao, Yu-Chi Doner, Anna C. Pekkanen, Timo T. Cao, Chuangchuang Shin, Sunkyu Dana, Alon Grinberg Li, Yi-Pei Green, William H. |
| author_facet | Kao, Yu-Chi Doner, Anna C. Pekkanen, Timo T. Cao, Chuangchuang Shin, Sunkyu Dana, Alon Grinberg Li, Yi-Pei Green, William H. |
| contents | Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are critical for designing optimal burners and engines. Despite numerous mechanisms published in recent years, large discrepancies remain between model predictions and experimental data, particularly for NOx species. In this work, we have reviewed the literature to obtain the most up-to-date and reliable thermochemical and kinetic parameters for most reactions present in ammonia combustion, and for reactions for which these parameters are not available, we performed high-level calculations to determine them. The purpose of this was to minimize the number of estimated parameters used in model development. A new, detailed kinetic mechanism was then generated with the Reaction Mechanism Generator (RMG). To ensure physical consistency, geometry optimizations were carried out for all hypothesized 'edge' species, and any non-convergent or non-physical structures were excluded. The resulting mechanism was tested against experimental laminar burning velocities, ignition delay time, flow reactor species profiles, and jet-stirred reactor data, and compared with five recent representative mechanisms. Recently developed bath-gas-mixture rules were applied to a number of key reactions in the mechanism, and we found this to result in better agreement with experiment for a number of modeling targets. While the mechanism does not reproduce all experimental results, it demonstrates improved robustness without parameter tuning, thereby reducing the risk of over-fitting and enhancing predictive reliability under conditions relevant to practical applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_09860 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Detailed Kinetic Model for Combustion of NH3/H2 Blends Kao, Yu-Chi Doner, Anna C. Pekkanen, Timo T. Cao, Chuangchuang Shin, Sunkyu Dana, Alon Grinberg Li, Yi-Pei Green, William H. Chemical Physics Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are critical for designing optimal burners and engines. Despite numerous mechanisms published in recent years, large discrepancies remain between model predictions and experimental data, particularly for NOx species. In this work, we have reviewed the literature to obtain the most up-to-date and reliable thermochemical and kinetic parameters for most reactions present in ammonia combustion, and for reactions for which these parameters are not available, we performed high-level calculations to determine them. The purpose of this was to minimize the number of estimated parameters used in model development. A new, detailed kinetic mechanism was then generated with the Reaction Mechanism Generator (RMG). To ensure physical consistency, geometry optimizations were carried out for all hypothesized 'edge' species, and any non-convergent or non-physical structures were excluded. The resulting mechanism was tested against experimental laminar burning velocities, ignition delay time, flow reactor species profiles, and jet-stirred reactor data, and compared with five recent representative mechanisms. Recently developed bath-gas-mixture rules were applied to a number of key reactions in the mechanism, and we found this to result in better agreement with experiment for a number of modeling targets. While the mechanism does not reproduce all experimental results, it demonstrates improved robustness without parameter tuning, thereby reducing the risk of over-fitting and enhancing predictive reliability under conditions relevant to practical applications. |
| title | Detailed Kinetic Model for Combustion of NH3/H2 Blends |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2510.09860 |