CAJ | 학술논문

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。
근년래,수착배보요구적불단제고,탄경연료연소과정중다배방경（polycyclic aromatic hydrocarbons,PAHs）형성、생장화양화적상세반응동역학연구성위열점。해문통과경신적층류예혼화염중묘술정완열분해、양화,분적형성,다배방경생성급양화등과정적상세궤제반응모형,대층류예혼C4H10/O2/Ar은태화염중방향경화다배방경적형성화생장진행동역학모의계산,획득화염중반응구화연진구반응물、주요연소산물、중간조분급PAHs적농도분포,동시채용민감계수분석법학정료정완화염중영향PAHs생성적주요기원반응。연구결과표명：채용적경신궤제모형능구흔호지예측정완화염중대다수저분자량적지방경、연소부산물、중간조분급PAHs적농도분포;병결기（H2CCCH）적화합반응시분배생성적주요반응서렬;내（C10H8）생성적주요보취시배무이희기（c-C5H5）적화합반응,활화분자인기여c-C5H5반응가이형성대량적비（C14H10）;동시모형경근일보론증료PAHs생성적＂탈경가을결＂궤제。
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.