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Citation
Tags
HERO ID
3121989
Reference Type
Journal Article
Title
Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane
Author(s)
Mohamed, SY; Cai, L; Khaled, F; Banyon, C; Wang, Z; Al Rashidi, MJ; Pitsch, H; Curran, HJ; Farooq, A; Sarathy, SM
Year
2016
Is Peer Reviewed?
1
Journal
Journal of Physical Chemistry A
ISSN:
1089-5639
EISSN:
1520-5215
Volume
120
Issue
14
Page Numbers
2201-2217
Language
English
PMID
26998618
DOI
10.1021/acs.jpca.6b00907
Web of Science Id
WOS:000374431200006
Abstract
Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important to investigate the combustion behavior of real fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracies in certain portions of the models. This study focuses on updating thermodynamic data and the kinetic reaction mechanism for a gasoline surrogate component, 2-methylhexane, based on recently published thermodynamic group values and rate rules derived from quantum calculations and experiments. Alternative pathways for the isomerization of peroxy-alkylhydroperoxide (OOQOOH) radicals are also investigated. The effects of these updates are compared against new high-pressure shock tube and rapid compression machine ignition delay measurements. It is shown that rate constant modifications are required to improve agreement between kinetic modeling simulations and experimental data. We further demonstrate the ability to optimize the kinetic model using both manual and automated techniques for rate parameter tunings to improve agreement with the measured ignition delay time data. Finally, additional low temperature chain branching reaction pathways are shown to improve the model's performance. The present approach to model development provides better performance across extended operating conditions while also strengthening the fundamental basis of the model.
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