| 丁烷层流预混火焰多环芳烃生成化学动力学模拟 |
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| 引用本文： | 曹玉春,冯珍珍,李晓东.丁烷层流预混火焰多环芳烃生成化学动力学模拟[J].中国电机工程学报,2012(8):71-77,151. |
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| 作者姓名： | 曹玉春 冯珍珍 李晓东 |
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| 作者单位： | 常州大学石油工程学院;郑州大学化工与能源学院;能源清洁利用国家重点实验室(浙江大学) |
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| 基金项目： | 常州大学引进人才项目资助~~ |
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| 摘 要： | 近年来,随着环保要求的不断提高,碳氢燃料燃烧过程中多环芳烃(polycyclic aromatic hydrocarbons,PAHs)形成、生长和氧化的详细反应动力学研究成为热点。该文通过更新的层流预混火焰中描述丁烷热分解、氧化,苯的形成,多环芳烃生成及氧化等过程的详细机制反应模型,对层流预混C4H10/O2/Ar稳态火焰中芳香烃和多环芳烃的形成和生长进行动力学模拟计算,获得火焰中反应区和燃尽区反应物、主要燃烧产物、中间组分及PAHs的浓度分布,同时采用敏感系数分析法确定了丁烷火焰中影响PAHs生成的主要基元反应。研究结果表明:采用的更新机制模型能够很好地预测丁烷火焰中大多数低分子量的脂肪烃、燃烧副产物、中间组分及PAHs的浓度分布;丙炔基(H2CCCH)的化合反应是苯环生成的主要反应序列;萘(C10H8)生成的主要步骤是环戊二烯基(c-C5H5)的化合反应,活化分子茚基与c-C5H5反应可以形成大量的菲(C14H10);同时模型更近一步论证了PAHs生成的"脱氢加乙炔"机制。
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| 关 键 词： | 丁烷预混火焰 多环芳烃 化学反应机制 动力学模拟 |
Detailed Chemical Kinetic Modeling of Polycyclic Aromatic Hydrocarbons Formation in a Laminar Premixed n-Butane Flame |
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| CAO YuChun,FENG Zhenzhen,LI Xiaodong.Detailed Chemical Kinetic Modeling of Polycyclic Aromatic Hydrocarbons Formation in a Laminar Premixed n-Butane Flame[J].Proceedings of the CSEE,2012(8):71-77,151. |
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| Authors: | CAO YuChun FENG Zhenzhen LI Xiaodong |
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| Affiliation: | 1.School of Petroleum Engineering,Changzhou University,Changzhou 213016,Jiangsu Province,China; 2.School of Chemical Engineering and Energy,Zhengzhou University,Zhengzhou 450001,Henan Province,China; 3 State Key Laboratory of Clean Energy Utilization(Zhejiang University),Hangzhou 310027,Zhejiang Province,China) |
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| Abstract: | In recent years,with the continuous improvement of the pollutants emission limits for environmental protection,detailed kinetics reaction research on the formation,growth and oxidation of polycyclic aromatic hydrocarbons(PAHs) has become a hot topic.The pyrolysis and oxidation of butane,formation of the first aromatic ring and growth of PAHs were presented,with the latest and detailed reaction mechanisms.A detailed simulation of chemical kinetics was carried out for a laminar premixed,C4H10/O2/Ar steady butane flame,in order to obtain the main formation pathways of aromatic hydrocarbons and PAHs in the laminar flame.The reactants,major products,intermediate and PAHs distribution in the main reaction and post-reaction zone were presented;Sensitivity analysis method was used to identify the important reaction sequences and intermediates leading to aromatic and PAHs growth and destruction in the butane flame.The simulation results of the most low molecular weight aliphatic hydrocarbons,combustion by-products,intermediate and PAHs agree well with the experimental data.Propargyl(H2CCCH) self-combination reaction is the key reaction sequence leading to benzene formation.In addition,naphthalene(C10H8) production through the reaction step of cyclopentadienyl(c-C5H5) self-combination and phenanthrene(C14H10) formation from indenyl and c-C5H5 are shown to be important to the flame modeling,which further identifies the "H-abstraction-C2H2-addition(HACA)" mechanism. |
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| Keywords: | premixed butane flame polycyclic aromatic hydrocarbons(PAHs) chemical reaction mechanisms kineticSupport by the Talents Research Program of Changzhou University simulation |
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