Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.fuel.2019.116233
Title: A reduced and robust reaction mechanism for toluene and decalin oxidation with polycyclic aromatic hydrocarbon predictions
Authors: Li, Guangze
Yang, Wenming 
Tay, Kun Lin 
Yu, Wenbin 
Chen, Longfei
Keywords: Kinetic mechanism
Decalin
Toluene
PAHs formation
NTC behavior
Issue Date: 1-Jan-2020
Publisher: ELSEVIER SCI LTD
Citation: Li, Guangze, Yang, Wenming, Tay, Kun Lin, Yu, Wenbin, Chen, Longfei (2020-01-01). A reduced and robust reaction mechanism for toluene and decalin oxidation with polycyclic aromatic hydrocarbon predictions. FUEL 259. ScholarBank@NUS Repository. https://doi.org/10.1016/j.fuel.2019.116233
Abstract: © 2019 Elsevier Ltd In this work, a reduced toluene-decalin reaction mechanism containing 108 species and 566 reactions was proposed for computational fluid dynamics (CFD) simulations and polycyclic aromatic hydrocarbon (PAH) formation predictions in combustion engines. The present mechanism was validated with the available literature data including ignition delay time (IDT) determined in shock tubes and rapid compression machines (RCM), species mole fractions measured in premixed flames and jet stirred reactors (JSR), and laminar flame speeds. Moreover, a sensitivity analysis was performed on toluene and decalin flames to further investigate the main formation pathways of four representative PAHs: benzene (A1), naphthalene (A2), phenanthrene (A3) and pyrene (A4). In general, the simulation results exhibited a reasonable agreement with the experimental data. The negative temperature coefficient (NTC) behaviors of decalin IDTs were accurately reproduced by the proposed mechanism. The PAH species concentrations were also well captured for ethylene and benzene flames. The sensitivity analysis results indicated that the main formation reactions for PAHs have a strong link with ring structures. The decompositions of toluene and decalin primarily contributed to the formation of A1. For toluene, A2 was formed by the reactions A1- + C4H3 = A2 and IC4H5 + A1 = A2 + H2 + H, while for decalin, the self-combination reaction of C5H5 became the main pathway. In addition, the reactions of the aromatic molecules and radicals significantly promoted the formation of A3 and A4 for both toluene and decalin.
Source Title: FUEL
URI: https://scholarbank.nus.edu.sg/handle/10635/168834
ISSN: 00162361
DOI: 10.1016/j.fuel.2019.116233
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