Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetic, and Rate Rule Optimizations for 2-Methylhexane
Type
ArticleAuthors
Mohamed, Samah
Cai, Liming
KHALED, Fethi

Banyon, Colin
Wang, Zhandong

Rachidi, Mariam El

Pitsch, Heinz
Curran, Henry J.

Farooq, Aamir

Sarathy, Mani

KAUST Department
Chemical Engineering ProgramChemical Kinetics & Laser Sensors Laboratory
Clean Combustion Research Center
Combustion and Pyrolysis Chemistry (CPC) Group
Mechanical Engineering Program
Physical Science and Engineering (PSE) Division
Date
2016-03-31Online Publication Date
2016-03-31Print Publication Date
2016-04-14Permanent link to this record
http://hdl.handle.net/10754/603696
Metadata
Show full item recordAbstract
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.Citation
Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetic, and Rate Rule Optimizations for 2-Methylhexane 2016 The Journal of Physical Chemistry ASponsors
This work was performed at the KAUST CCRC with funding from Saudi Aramco under the FUELCOM program. The research at NUIG leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7/2007-2013/ under REA grant agreement n° 607214.Publisher
American Chemical Society (ACS)PubMed ID
26998618Additional Links
http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b00907ae974a485f413a2113503eed53cd6c53
10.1021/acs.jpca.6b00907
Scopus Count
Related articles
- Revisiting the Kinetics and Thermodynamics of the Low-Temperature Oxidation Pathways of Alkanes: A Case Study of the Three Pentane Isomers.
- Authors: Bugler J, Somers KP, Silke EJ, Curran HJ
- Issue date: 2015 Jul 16
- Kinetic modeling of methyl butanoate in shock tube.
- Authors: Huynh LK, Lin KC, Violi A
- Issue date: 2008 Dec 25
- [Measurements of the ignition delay times of n-heptane by using characteristic emission from OH radical].
- Authors: Xie W, Li P, Zhang CH, Niu N, Nie XF, Li CS
- Issue date: 2011 Feb
- Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical + O2 reaction.
- Authors: da Silva G, Chen CC, Bozzelli JW
- Issue date: 2007 Sep 6
- Ab initio study of key branching reactions in biodiesel and Fischer-Tropsch fuels.
- Authors: Davis AC, Francisco JS
- Issue date: 2011 Nov 30