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Kinetic Modeling of Heptane Combustion and PAH Formation



Valeri I. Babushok, Wing Tsang


Kinetics of heptane combustion was studied through numerical modeling. High temperature kinetic model of heptane combustion was constructed. The model includes four main blocks of reactions: C1-C2 chemistry, which is based on Grimech-3.0 model; block of C3-C4 reactions based on the models of Marinov et al (1998), Laskin et al (2000) and Richter et al (2002), and block of C4-C7 reactions, which is based on the results of W.Tsang (2002). Model includes block of reactions describing PAH formation up to ovalene. The modeling of heptane combustion was concentrated on simulation of burning velocity dependence on equivalence ratio. Modeling of PAH formation in the transition range of equivalence ratios from non-sooting conditions to sooting conditions demonstrate that transition range is characterized by substantial decrease of contribution of chain-branching reaction H+O2=OH+O. Analysis of reaction pathways demonstrates substantial increase of decomposition pathway contribution to reaction proceeding in comparison with oxidation routes of hydrocarbon conversion.
Combustion and Flame


burning velocity, combustion, Heptane, kinetic model, PAH, soot


Babushok, V. and Tsang, W. (2017), Kinetic Modeling of Heptane Combustion and PAH Formation, Combustion and Flame (Accessed April 22, 2024)
Created February 19, 2017