Development of a reduced tri-propylene glycol monomethyl ether– n -hexadecane–poly-aromatic hydrocarbon mechanism and its application for soot prediction
Abstract
A reduced chemical kinetic mechanism for Tri-Propylene Glycol Monomethyl Ether (TPGME) has been developed and applied to computational fluid dynamics (CFD) calculations for predicting combustion and soot formation processes. The reduced TPGME mechanism was combined with a reduced n-hexadecane mechanism and a Poly-Aromatic Hydrocarbon (PAH) mechanism to investigate the effect of fuel oxygenation on combustion and soot emissions. The final version of the TPGME-n-hexadecane-PAH mechanism consists of 144 species and 730 reactions and was validated with experiments in shock tubes as well as in a constant volume spray combustion vessel (CVCV) from the Engine Combustion Network (ECN). The effects of ambient temperature, varying oxygen content in the tested fuels on ignition delay, spray liftoff length and soot formation under diesel-like conditions were analyzed and addressed using multidimensional reacting flow simulations and the reduced mechanism. Here, the results show that the present reduced mechanism gives reliable predictions of the combustion characteristics and soot formation processes. In the CVCV simulations, two important trends were identified. First, increasing the initial temperature in the CVCV shortens the ignition delay and lift-off length, reduces the fuel-air mixing, thereby increasing the soot levels. Secondly, fuel oxygenation introduces more oxygen into the central region of a fuelmore »
- Authors:
- Univ. of Wisconsin, Madison, WI (United States). Engine Research Center
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Ford Motor Company, Dearborn, MI (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1377775
- Report Number(s):
- LLNL-JRNL-683443
Journal ID: ISSN 1468-0874
- Grant/Contract Number:
- AC52-07NA27344; EE0005386
- Resource Type:
- Accepted Manuscript
- Journal Name:
- International Journal of Engine Research
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 9; Journal ID: ISSN 1468-0874
- Publisher:
- SAGE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILITZATION; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; TPGME; n-hexadecane; PAH; Ignition delay; liftoff length; Soot
Citation Formats
Park, Seunghyun, Ra, Youngchul, Reitz, Rolf D., Pitz, William J., and Kurtz, Eric. Development of a reduced tri-propylene glycol monomethyl ether– n -hexadecane–poly-aromatic hydrocarbon mechanism and its application for soot prediction. United States: N. p., 2016.
Web. doi:10.1177/1468087416632367.
Park, Seunghyun, Ra, Youngchul, Reitz, Rolf D., Pitz, William J., & Kurtz, Eric. Development of a reduced tri-propylene glycol monomethyl ether– n -hexadecane–poly-aromatic hydrocarbon mechanism and its application for soot prediction. United States. doi:10.1177/1468087416632367.
Park, Seunghyun, Ra, Youngchul, Reitz, Rolf D., Pitz, William J., and Kurtz, Eric. Tue .
"Development of a reduced tri-propylene glycol monomethyl ether– n -hexadecane–poly-aromatic hydrocarbon mechanism and its application for soot prediction". United States. doi:10.1177/1468087416632367. https://www.osti.gov/servlets/purl/1377775.
@article{osti_1377775,
title = {Development of a reduced tri-propylene glycol monomethyl ether– n -hexadecane–poly-aromatic hydrocarbon mechanism and its application for soot prediction},
author = {Park, Seunghyun and Ra, Youngchul and Reitz, Rolf D. and Pitz, William J. and Kurtz, Eric},
abstractNote = {A reduced chemical kinetic mechanism for Tri-Propylene Glycol Monomethyl Ether (TPGME) has been developed and applied to computational fluid dynamics (CFD) calculations for predicting combustion and soot formation processes. The reduced TPGME mechanism was combined with a reduced n-hexadecane mechanism and a Poly-Aromatic Hydrocarbon (PAH) mechanism to investigate the effect of fuel oxygenation on combustion and soot emissions. The final version of the TPGME-n-hexadecane-PAH mechanism consists of 144 species and 730 reactions and was validated with experiments in shock tubes as well as in a constant volume spray combustion vessel (CVCV) from the Engine Combustion Network (ECN). The effects of ambient temperature, varying oxygen content in the tested fuels on ignition delay, spray liftoff length and soot formation under diesel-like conditions were analyzed and addressed using multidimensional reacting flow simulations and the reduced mechanism. Here, the results show that the present reduced mechanism gives reliable predictions of the combustion characteristics and soot formation processes. In the CVCV simulations, two important trends were identified. First, increasing the initial temperature in the CVCV shortens the ignition delay and lift-off length, reduces the fuel-air mixing, thereby increasing the soot levels. Secondly, fuel oxygenation introduces more oxygen into the central region of a fuel jet and reduces residence times of fuel rich area in active soot forming regions, thereby reducing soot levels.},
doi = {10.1177/1468087416632367},
journal = {International Journal of Engine Research},
number = 9,
volume = 17,
place = {United States},
year = {2016},
month = {3}
}
Web of Science
Works referenced in this record:
A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane
journal, January 2009
- Westbrook, Charles K.; Pitz, William J.; Herbinet, Olivier
- Combustion and Flame, Vol. 156, Issue 1
Development of an n-heptane-n-butanol-PAH mechanism and its application for combustion and soot prediction
journal, March 2013
- Wang, Hu; Deneys Reitz, Rolf; Yao, Mingfa
- Combustion and Flame, Vol. 160, Issue 3
Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines †
journal, June 2006
- Westbrook, Charles K.; Pitz, William J.; Curran, Henry J.
- The Journal of Physical Chemistry A, Vol. 110, Issue 21
Soot in diesel fuel jets: effects of ambient temperature, ambient density, and injection pressure
journal, July 2004
- Pickett, Lyle M.; Siebers, Dennis L.
- Combustion and Flame, Vol. 138, Issue 1-2
Mechanism of smokeless diesel combustion with oxygenated fuels based on the dependence of the equivalence ration and temperature on soot particle formation
journal, August 2002
- Kitamura, T.; Ito, T.; Senda, J.
- International Journal of Engine Research, Vol. 3, Issue 4
Recent progress in the development of diesel surrogate fuels
journal, June 2011
- Pitz, William J.; Mueller, Charles J.
- Progress in Energy and Combustion Science, Vol. 37, Issue 3
An Analytical Jacobian Approach to Sparse Reaction Kinetics for Computationally Efficient Combustion Modeling with Large Reaction Mechanisms
journal, July 2012
- Perini, Federico; Galligani, Emanuele; Reitz, Rolf D.
- Energy & Fuels, Vol. 26, Issue 8
Modeling Spray Atomization with the Kelvin-Helmholtz/Rayleigh-Taylor Hybrid Model
journal, January 1999
- Reitz, Rolf D.; Beale, Jennifer C.
- Atomization and Sprays, Vol. 9, Issue 6
An efficient error-propagation-based reduction method for large chemical kinetic mechanisms
journal, July 2008
- Pepiotdesjardins, P.; Pitsch, H.
- Combustion and Flame, Vol. 154, Issue 1-2
Reduction of Numerical Parameter Dependencies in Diesel Spray Models
journal, April 2008
- Abani, Neerav; Munnannur, Achuth; Reitz, Rolf D.
- Journal of Engineering for Gas Turbines and Power, Vol. 130, Issue 3
Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20
journal, December 2011
- Sarathy, S. M.; Westbrook, C. K.; Mehl, M.
- Combustion and Flame, Vol. 158, Issue 12
A comprehensive chemical kinetic combustion model for the four butanol isomers
journal, June 2012
- Sarathy, S. Mani; Vranckx, Stijn; Yasunaga, Kenji
- Combustion and Flame, Vol. 159, Issue 6