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Supplementary Material for Automating the Generation of Detailed Kinetic Models for Halocarbon Combustion with the Reaction Mechanism Generator

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DataCite Commons2022-07-05 更新2024-07-29 收录
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https://figshare.com/articles/dataset/Supplementary_Material_for_Automating_the_Generation_of_Detailed_Kinetic_Models_for_Halocarbon_Combustion_with_the_Reaction_Mechanism_Generator/20224851/1
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Supplementary material for the manuscript "Automating the Generation of Detailed Kinetic Models for Halocarbon Combustion with the Reaction Mechanism Generator" submitted to the Proceedings of the Combustion Inistitute, describing a presentation (with the same title and authors) at the 39th International Symposium on Combustion. <br> Contains many calculated reaction rates, flame speed calculations, comparisons with literature data, and some Python scripts used to create them. <br> The training reactions and and estimation decision trees are also available in RMG’s open-source database (https://github.com/ReactionMechanismGenerator/RMG-database) and also accessible through the <em>kinetics search</em> function on the RMG website (https://rmg.mit.edu/database/kinetics/search/).

本材料为投稿至《燃烧学会会刊》(*Proceedings of the Combustion Institute*)的手稿《基于反应机理生成器(Reaction Mechanism Generator)实现卤代烃燃烧详细动力学模型的自动化生成》的补充材料,对应于第39届国际燃烧研讨会上同名同作者的学术报告。 本补充材料包含大量计算得到的反应速率数据、火焰速度计算结果、与文献数据的对比分析,以及用于生成上述内容的部分Python脚本。 训练所用的反应集与估算决策树,可通过反应机理生成器(Reaction Mechanism Generator,简称RMG)的开源数据库(https://github.com/ReactionMechanismGenerator/RMG-database)获取,同时也可通过RMG官网(https://rmg.mit.edu/database/kinetics/search/)的**动力学搜索**功能访问。
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figshare
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2022-07-05
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