American Chemical Society
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Influence of Different Core Mechanisms on Low-Temperature Combustion Characteristics of Large Hydrocarbon Fuels

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posted on 2019-07-19, 20:03 authored by Junjiang Guo, Shuhao Li, Shiyun Tang, Lihua Xiao, Ningxin Tan
The core mechanism is the cornerstone of combustion reaction kinetic models and has a crucial impact on the prediction accuracy of large hydrocarbon combustion mechanisms. At present, there remains no systematic method to compare the effect of different core mechanisms on the combustion mechanisms of large hydrocarbons. In this work, the effects of popular core mechanisms such as AramcoMech1.3, USC Mech II, AramcoMech3.0, and Foundational Fuel Chemistry Model (FFCM-1) on the combustion mechanisms of a large hydrocarbon were compared. Based on these core mechanisms, the low-temperature combustion mechanisms of the large hydrocarbon (taking n-heptane as an example) have been developed. Meanwhile, the detailed numerical simulation and analysis of these mechanisms have been carried out. Concretely, using automatic generation software ReaxGen, coupled with AramcoMech1.3, USC Mech II, AramcoMech3.0, and FFCM-1, the detailed mechanisms named Mechanism-1­(AramcoMech1.3), Mechanism-2­(USC Mech II), Mechanism-3­(AramcoMech3.0), and Mechanism-4­(FFCM-1) for low-temperature combustion of n-heptane have been developed. Among them, the Mechanism-2­(USC Mech II) can be referred to our previous work ( These mechanisms were validated by the ignition delay time and concentration profiles of important species. Numerically predicted results show that Mechanism-1­(AramcoMech1.3) is in better agreement with available experimental data than those of other mechanisms. Finally, the sensitivity analysis of these mechanisms was carried out to find the key reactions to ignition sensitivity under low-temperature combustion conditions, and to better understand the models’ predicted performance, the differences in reaction pathway analysis of n-heptane were discussed.