Development and validation of a n‐butanol reduced chemical kinetic mechanism under engine relevant conditions. Issue 12 (1st September 2021)

• Record Type: Journal Article
• Authors: Choo, Edwin Jia Chiet; Cheng, Xinwei; Scribano, Gianfranco; Ng, Hoon Kiat; Gan, Suyin
• Is Part Of: International journal of chemical kinetics. Volume 53:Issue 12(2021)
• Page Start: 1285
• Page End: 1305
• Publication Date: 2021-09-01
• Subjects: chemical kinetics -- combustion simulations -- mechanism reduction -- n‐butanol; Chemical kinetics -- Periodicals; 541.394
• DOI: 10.1002/kin.21533
• Languages: English
• ISSNs: 0538-8066

Abstract

Abstract: A n‐butanol reduced mechanism (60 species and 306 reactions) was developed using the direct relation graph with error propagation and isomer lumping methods. Sensitivity analysis (SA) was then performed to identify reactions that were sensitive to the ignition delay (ID) for the adjustments of the pre‐exponential factor to replicate the experimental ID times. As compared with the experimental measurements at initial temperatures of 343–1350 K, initial pressures of 0.02–80 bar, and equivalence ratios of 0.5–2.0, the maximum deviation for the predictions by the n‐butanol reduced mechanism was at 37.75% for the ID times, 8 cm/s for the laminar flame speed, and a factor of three for both the species concentration profiles under jet‐stirred reactor and premixed laminar flame. Furthermore, a maximum deviation of 2.5 crank angle degrees in combustion phasing was obtained when the reduced mechanism was benchmarked against the detailed mechanism under homogeneous charge compression ignition (HCCI) conditions at initial temperature of 413 K, initial pressure of 1 bar, and equivalence ratios of 0.5–2.0. Despite these deviations, the low temperature IDs and the laminar flame speed predicted by the present reduced mechanism were in better agreement to the experimental measurements than the existing n‐butanol reduced mechanisms of comparable sizes. Hence, this collectively indicates that improvements were made to the present reduced mechanism, particularly for the low‐temperature reactions. The n‐butanol reduced mechanism was also compared with gasoline and diesel surrogates under 0D HCCI simulations. The results indicate that the combustion characteristics of n‐butanol is closer to gasoline than to diesel. This suggests that n‐butanol could safely replace gasoline fuel in neat form while it is more suitable to be blended with diesel fuel to maintain engine performance and prevent any adverse effects on the engine.