Lawrence Livermore National Laboratory

A reduced chemical mechanism for n-dodecane combustion has been calibrated following the methodology presented in [1]. The hybrid mechanism is composed of a fuel-independent core submechanism including C0-C4 chemistry (Aramco Mech 2.0) [2] and a small fuel-dependent submechanism containing three species and eleven reactions. The fuel-dependent reactions describe both the low and high-temperature fuel decomposition pathways and were calibrated to match ignition delay times computed using a detailed mechanism [3] over a range of temperatures from 650 to 1400K, pressures from 1 to 100 bar, and equivalence ratios from 0.25 to 3. Very good agreement was observed between the reduced mechanism and the detailed mechanism. Importantly, the reduced mechanism captures the low-temperature heat release and NTC behavior.

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[1] S. Lapointe, K. Zhang, M.J. McNenly, “Reduced chemical model for low and high-temperature oxidation of fuel blends relevant to internal combustion engines,” Proceedings of the Combustion Institute, 37 (2019) 789–796.

[2] C.-W. Zhou, Y. Li, E. O’Connor, K. P. Somers, S. Thion, C. Keesee, O. Mathieu, E. L. Petersen, T. A. DeVerter, M. A. Oehlschlaeger, G. Kukkadapu, C.-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P.-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju, T. Held, F. M. Haas, F. L. Dryer, H. J. Curran, “A comprehensive experimental and modeling study of isobutene oxidation,” Combustion and Flame, 167 (2016) 353–379.

[3] G. Kukkadapu, S.W. Wagnon, A. Rodriguez, P.S. Veloo, M. Mehl, C.K. Westbrook, M.J. Mcnenly, S.M. Sarathy, O. Herbinet, F. Battin-Leclerc, C.J. Sung, S. Dooley, S.H Won, F.L. Dryer, W.J. Pitz, “An updated comprehensive chemical kinetic model of C8-C20 n-alkanes.” 10th U.S. National Combustion Meeting (2017), paper 2RK-0500.