Mechanism Construction and Simulation for High-temperature Combustion of n-Propylcyclohexane  

作　　者：GUO Junjiang WANG Jingbo HUA Xiaoxiao LI Zerong TAN Ningxin LI Xiangyuan 

机构地区：[1]College of Chemical Engineering, Siehuan University, Chengdu 610065, P. R. China [2]College of Chemistry, Sichuan University, Chengdu 610064, P. R. China

出　　处：《Chemical Research in Chinese Universities》2014年第3期480-488,共9页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China （No.91016002）.

摘　　要：A detailed mechanism covering 545 species and 3105 reactions for high-temperature combustion of n-propylcyclohexane（n-PCH）, generated via a mechanism generation program（ReaxGen） developed by our research group, was validated in this study. A semi-detailed mechanism involved with 195 species and 573 reactions and a skeletal mechanism concerned with 108 species and 393 reactions were obtained by means of rate-of-production analysis and path flux analysis（PFA）, respectively. In order to validate the reliability of these mechanisms, ignition delay time, laminar flame speed and concentration profiles of important species were simulated with the help of CHEMKIN software. Numerically predicted results of our mechanisms are in very good agreement with available experimental data. Finally, major reaction pathways of n-PCH combustion and important reactions during the combustion process were investigated by reaction pathway analysis and sensitivity analysis, respectively. The results indicate that these mechanisms are reliable for describing the auto-ignition characteristics of n-PCH. These mechanisms would also be helpful to computational fluid dynamics（CFD） for engine design. Moreover, this systematic approach used in our study, which combines mechanism construction, simplification, validation and analysis for n-PCH, may also be employed to construct mechanisms for the high-temperature combustion of other cycloalkanes with one ring.A detailed mechanism covering 545 species and 3105 reactions for high-temperature combustion of n-propylcyclohexane（n-PCH）, generated via a mechanism generation program（ReaxGen） developed by our research group, was validated in this study. A semi-detailed mechanism involved with 195 species and 573 reactions and a skeletal mechanism concerned with 108 species and 393 reactions were obtained by means of rate-of-production analysis and path flux analysis（PFA）, respectively. In order to validate the reliability of these mechanisms, ignition delay time, laminar flame speed and concentration profiles of important species were simulated with the help of CHEMKIN software. Numerically predicted results of our mechanisms are in very good agreement with available experimental data. Finally, major reaction pathways of n-PCH combustion and important reactions during the combustion process were investigated by reaction pathway analysis and sensitivity analysis, respectively. The results indicate that these mechanisms are reliable for describing the auto-ignition characteristics of n-PCH. These mechanisms would also be helpful to computational fluid dynamics（CFD） for engine design. Moreover, this systematic approach used in our study, which combines mechanism construction, simplification, validation and analysis for n-PCH, may also be employed to construct mechanisms for the high-temperature combustion of other cycloalkanes with one ring.

关 键 词：n-Propylcyclohexane Mechanism reduction High-temperature combustion Validation of mechanism 

分 类 号：TQ534[化学工程—煤化学工程] TQ453.22