Please use this identifier to cite or link to this item:
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
PAHs formation
NTC behavior
Issue Date: 1-Jan-2020
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.
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
ISSN: 00162361
DOI: 10.1016/j.fuel.2019.116233
Appears in Collections:Staff Publications
Students Publications

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
A reduced mechanism for tolune in Fuel.pdfAccepted version5.53 MBAdobe PDF


Post-print Available on 01-01-2022


checked on Feb 24, 2021

Page view(s)

checked on Feb 19, 2021


checked on Feb 19, 2021

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.