正十二烷高温燃烧机理的构建及模拟.pdf

物理化学学报( Wuli Huaxue Xuebao
December
Acta Phys.-Chim.Sin.2011,27(12),2755-2761
2755
[Article
doi:10.3866/PKU.WHXB20112755
www.whxb.pku.edu.cn
正十二烷高温燃烧机理的构建及模拟
华晓筱1王静波王全德2谈宁馨”李象远
(四川大学化学工程学院,成都610065;2四川大学化学学院,成都610064)
摘要:基于燃料燃烧反应机理的计算机自动生成方法,构建了正十二烷高温燃烧的详细反应机理;分别采用
物质产率分析和反应路径流量分析方法对详细机理进行简化,得到包含202个物种、738步反应的半详细机理
和53个物种、228步反应的骨架机理;对正十二烷点火延时、高温裂解以及层流火焰速度的模拟结果表明半详
细机理和骨架机理具有很高的模拟精度,在工程计算流体力学仿真设计中有很好的应用前景.最后分析了正十
二烷高温燃烧的反应路径,并对点火延时做了敏感度分析,考査了机理中的关键反应.
关键词:正十二烷;燃烧机理;机理简化;化学动力学模拟
中图分类号:O643
Mechanism Construction and Simulation for the High-temperature
Combustion of n-dodecane
HUA Xiao-xiao WANG Jing-bo WANG Quan-de TAN Ning-xin
I Xiang-yuan
College of Chemical Engineering, Sichuan University Chengdu 610065, P R China
College of Chemistry, Sichuan University Chengdu 610064, P R. China)
Abstract: Using automatic generation software for hydrocarbon oxidation mechanisms, a detailed
mechanism for the hightemperature combustion of -decane was developed. A semi-detailed
mechanism consisting of 202 species and 738 reactions was obtained by rate-of-production analysis while
a skeletal mechanism including 53 species and 228 reactions was obtained using path flux analysis. Both
the semi-detailed mechanism and the skeletal mechanism were validated by comparing simulation results
ncluding the ignition delay time, high-temperature pyrolysis, and the laminar flame speed with
experiments. The current mechanism generation method and the generated semi-detailed and skeletal
mechanisms for n-dodecane should be useful in computational fluid dynamics simulations. Finally, the
major reaction pathways of n-dodecane oxidation and the important reactions in the ignition process were
investigated by reaction path analysis and sensitivity analysis, respectively
Key Words: n-dodecane; Combustion mechanism; Mechanism reduction
Chemical kinetic simulation
引言
而,航空煤油是由多种高碳烃化合物所组成,其组
随着计算流体力学以及计算燃烧学的不断发分比较复杂,直接模拟它的化学动力学过程相当困
展,燃烧数值模拟在工程设计中扮演着越来越重要难,目前通用的方法就是选择航空煤油中几种代表
的角色.精确模拟航空燃料燃烧的化学动力学过程性的碳氢化合物组成替代燃料,来模拟实际燃料的
对于航空发动机的设计具有重要的指导作用.然物理化学性质正十二烷是航空煤油替代组分的
Received: June 17, 2011; Revised September 27, 2011; Published on Web: September 30, 2011
Correspondingauthor.Email:tanningxin(@scu.edu.cn,Tel:+-86-28-85406135
The project was supported by the National Natural Science Foundation of China(91016002)
困家自然科学基金(91016002)资助项目
C Editorial office of Acta Physico-chimica Sinica