Numerical Investigation on 1,3-Butadiene/Propyne Co-pyrolysis and Insight into Synergistic Effect on Aromatic Hydrocarbon Formation  

1，3-丁二烯掺混丙炔热解中芳烃生成的协同效应理论研究

作　　者：李天宇[1] 邹家标 张言[1] 曹创创 李伟[1] 苑文浩[2] 

机构地区：[1]中国科学技术大学,国家同步辐射实验室,合肥230029 [2]上海交通大学,动力机械与工程教育部重点实验室,上海200240

出　　处：《Chinese Journal of Chemical Physics》2017年第3期287-294,I0001,共9页化学物理学报（英文）

基　　金：This work is supported by the National Natural Science Foundation of China （No.51476155, No.51622605, No.91541201）, the National Key Sci- entific Instruments and Equipment Development Program of China （No.2012YQ22011305）, the National Postdoctoral Program for Innovative Talents （No.BX201600100）, and China Postdoctoral Science Foundation （No.2016M600312）.

摘　　要：A numerical investigation on the co-pyrolysis of 1,3-butadiene and propyne is performed to explore the synergistic effect between fuel components on aromatic hydrocarbon formation. A detailed kinetic model of 1,3-butadiene/propyne co-pyrolysis with the sub-mechanism of aromatic hydrocarbon formation is developed and validated on previous 1,3-butadiene and propyne pyrolysis experiments. The model is able to reproduce both the single component pyrolysis and the co-pyrolysis experiments, as well as the synergistic effect between 1,3- butadiene and propyne on the formation of a series of aromatic hydrocarbons. Based on the rate of production and sensitivity analyses, key reaction pathways in the fuel decomposition and aromatic hydrocarbon formation processes are revealed and insight into the synergistic effect on aromatic hydrocarbon formation is also achieved. The synergistic effect results from the interaction between 1,3-butadiene and propyne. The easily happened chain initiation in the 1,3-butadiene decomposition provides an abundant radical pool for propyne to undergo the H-atom abstraction and produce propargyl radical which plays key roles in the formation of aromatic hydrocarbons. Besides, the 1,3-butadiene/propyne co-pyrolysis includes high concentration levels of C3 and C4 precursors simultaneously, which stimulates the formation of key aromatic hydrocarbons such as toluene and naphthalene.

关 键 词：1 3-BUTADIENE PROPYNE Kinetic model Synergistic effect Aromatic hydro-carbon formation 

分 类 号：O[理学]