A counterflow diffusion flame study of branched octane isomers

Sarathy, S. Mani; Niemann, Ulrich; Yeung, Coleman; Gehmlich, Ryan; Westrbrook, Charles K.; Plomer, Max; Luo, Zhaoyu; Mehl, Marco; Pitz, William J.; Seshadri, Kalyanasundaram; Thomson, Murray J.; Lu, Tianfeng

doi:10.1016/j.proci.2012.05.106

A counterflow diffusion flame study of branched octane isomers

Journal Article · Tue Sep 25 00:00:00 EDT 2012 · Proceedings of the Combustion Institute

DOI:https://doi.org/10.1016/j.proci.2012.05.106· OSTI ID:1281687

Sarathy, S. Mani ^[1]; Niemann, Ulrich ^[2]; Yeung, Coleman ^[3]; Gehmlich, Ryan ^[2]; Westrbrook, Charles K. ^[1]; Plomer, Max ^[4]; Luo, Zhaoyu ^[4]; Mehl, Marco ^[1]; Pitz, William J. ^[1]; Seshadri, Kalyanasundaram ^[2]; Thomson, Murray J. ^[3]; Lu, Tianfeng ^[4]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, San Diego, CA (United States)
Univ. of Toronto, ON (Canada)
Univ. of Connecticut, Storrs, CT (United States)

Conventional petroleum, Fischer–Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel’s extinction propensity with its ability to populate the H radical concentration. In conclusion, species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Lab., Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1281687

Report Number(s):: LLNL-JRNL--521754

Journal Information:: Proceedings of the Combustion Institute, Journal Name: Proceedings of the Combustion Institute Journal Issue: 1 Vol. 34; ISSN 1540-7489

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (14)

Chemical kinetic modeling study of shock tube ignition of heptane isomers Westbrook, Charles K.; Pitz, William J.; Curran, Henry C. International Journal of Chemical Kinetics, Vol. 33, Issue 12 https://doi.org/10.1002/kin.10020	journal	January 2001
THERM: Thermodynamic property estimation for gas phase radicals and molecules Ritter, Edward R.; Bozzelli, Joseph W. International Journal of Chemical Kinetics, Vol. 23, Issue 9 https://doi.org/10.1002/kin.550230903	journal	September 1991
The metabolism of 2, 5-dimethylhexane in male Fischer 344 rats Serve, M. Paul; Bombick, Daniel D.; Roberts, J. Chemosphere, Vol. 22, Issue 1-2 https://doi.org/10.1016/0045-6535(91)90266-G	journal	January 1991
Detailed chemical kinetic reaction mechanisms for autoignition of isomers of heptane under rapid compression Westbrook, C. K.; Pitz, W. J.; Boercker, J. E. Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80161-4	journal	January 2002
An experimental and kinetic modeling study of n-octane and 2-methylheptane in an opposed-flow diffusion flame Sarathy, S. M.; Yeung, C.; Westbrook, C. K. Combustion and Flame, Vol. 158, Issue 7 https://doi.org/10.1016/j.combustflame.2010.11.008	journal	July 2011
Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 Sarathy, S. M.; Westbrook, C. K.; Mehl, M. Combustion and Flame, Vol. 158, Issue 12 https://doi.org/10.1016/j.combustflame.2011.05.007	journal	December 2011
A radical index for the determination of the chemical kinetic contribution to diffusion flame extinction of large hydrocarbon fuels Won, Sang Hee; Dooley, Stephen; Dryer, Frederick L. Combustion and Flame, Vol. 159, Issue 2 https://doi.org/10.1016/j.combustflame.2011.08.020	journal	February 2012
Effects of fuel branching on the propagation of octane isomers flames Ji, Chunsheng; Sarathy, S. Mani; Veloo, Peter S. Combustion and Flame, Vol. 159, Issue 4 https://doi.org/10.1016/j.combustflame.2011.12.004	journal	April 2012
A directed relation graph method for mechanism reduction Lu, Tianfeng; Law, Chung K. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.145	journal	January 2005
The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study Silke, Emma J.; Curran, Henry J.; Simmie, John M. Proceedings of the Combustion Institute, Vol. 30, Issue 2 https://doi.org/10.1016/j.proci.2004.08.180	journal	January 2005
Experimental and kinetic modeling study of combustion of gasoline, its surrogates and components in laminar non-premixed flows Bieleveld, Tom; Frassoldati, Alessio; Cuoci, Alberto Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.214	journal	January 2009
Experimental and kinetic modeling study of extinction and ignition of methyl decanoate in laminar non-premixed flows Seshadri, Kalyanasundaram; Lu, Tianfeng; Herbinet, Olivier Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.215	journal	January 2009
A Reduced Mechanism for High-Temperature Oxidation of Biodiesel Surrogates Luo, Zhaoyu; Lu, Tianfeng; Maciaszek, Matthias J. Energy & Fuels, Vol. 24, Issue 12 https://doi.org/10.1021/ef1012227	journal	December 2010
An Approach for Formulating Surrogates for Gasoline with Application toward a Reduced Surrogate Mechanism for CFD Engine Modeling Mehl, M.; Chen, J. Y.; Pitz, W. J. Energy & Fuels, Vol. 25, Issue 11 https://doi.org/10.1021/ef201099y	journal	November 2011

Similar Records

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Journal Article · Wed Jan 15 19:00:00 EST 2014 · Combustion and Flame · OSTI ID:1755830

High Temperature Chemical Kinetic Combustion Modeling of Lightly Methylated Alkanes

Conference · Mon Feb 28 23:00:00 EST 2011 · OSTI ID:1021533

Ignition of non-premixed counterflow flames of octane and decane isomers

Journal Article · Thu Aug 30 20:00:00 EDT 2012 · Proceedings of the Combustion Institute · OSTI ID:1755815

Related Subjects

2
5-dimethylhexane
29 ENERGY PLANNING, POLICY, AND ECONOMY
3-methylheptane
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
counterflow diffusion flame
extinction
ignition

A counterflow diffusion flame study of branched octane isomers

Citation Formats

References (14)

Similar Records

Related Subjects