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Title: Development of a reduced tri-propylene glycol monomethyl ether– n -hexadecane–poly-aromatic hydrocarbon mechanism and its application for soot prediction

Journal Article · · International Journal of Engine Research
 [1];  [1];  [1];  [2];  [3]
  1. Univ. of Wisconsin, Madison, WI (United States). Engine Research Center
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Ford Motor Company, Dearborn, MI (United States)
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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.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344; EE0005386
OSTI ID:
1377775
Report Number(s):
LLNL-JRNL-683443
Journal Information:
International Journal of Engine Research, Vol. 17, Issue 9; ISSN 1468-0874
Publisher:
SAGECopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

References (27)

A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane journal January 2009
Development and Validation of a Reduced Reaction Mechanism for Biodiesel-Fueled Engine Simulations journal April 2008
Development of an n-heptane-n-butanol-PAH mechanism and its application for combustion and soot prediction journal March 2013
Self-ignition of diesel-relevant hydrocarbon-air mixtures under engine conditions journal January 1996
Development of a Practical Soot Modeling Approach and Its Application to Low-Temperature Diesel Combustion journal July 2010
An Experimental Investigation of Low-Soot and Soot-Free Combustion Strategies in a Heavy-Duty, Single-Cylinder, Direct-Injection, Optical Diesel Engine journal August 2011
A vaporization model for discrete multi-component fuel sprays journal February 2009
Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines † journal June 2006
A generalized renormalization group turbulence model and its application to a light-duty diesel engine operating in a low-temperature combustion regime journal August 2012
Modeling Soot Formation Using Reduced Polycyclic Aromatic Hydrocarbon Chemistry in n-Heptane Lifted Flames With Application to Low Temperature Combustion journal February 2009
Soot in diesel fuel jets: effects of ambient temperature, ambient density, and injection pressure journal July 2004
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
A combustion model for multi-component fuels using a physical surrogate group chemistry representation (PSGCR) journal October 2015
Recent progress in the development of diesel surrogate fuels journal June 2011
An Analytical Jacobian Approach to Sparse Reaction Kinetics for Computationally Efficient Combustion Modeling with Large Reaction Mechanisms journal July 2012
Modeling Spray Atomization with the Kelvin-Helmholtz/Rayleigh-Taylor Hybrid Model journal January 1999
Automatic Chemistry Mechanism Reduction of Hydrocarbon Fuels for HCCI Engines Based on DRGEP and PCA Methods with Error Control journal February 2010
An efficient error-propagation-based reduction method for large chemical kinetic mechanisms journal July 2008
Experimental and modeling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame journal January 1996
Reduction of Numerical Parameter Dependencies in Diesel Spray Models journal April 2008
KIVA-3V, Release 2: Improvements to KIVA-3V report May 1999
Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 journal December 2011
Development of a reduced n-dodecane-PAH mechanism and its application for n-dodecane soot predictions journal November 2014
A comprehensive chemical kinetic combustion model for the four butanol isomers journal June 2012
Detailed numerical modeling of PAH formation and growth in non-premixed ethylene and ethane flames journal March 2012
Effects of Oxygenated Fuels on Combustion and Soot Formation/Oxidation Processes journal April 2014
Evaluation of the equivalence ratio-temperature region of diesel soot precursor formation using a two-stage Lagrangian model journal October 2006

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Related Subjects

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILITZATION
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
TPGME
n-hexadecane
PAH
Ignition delay
liftoff length
Soot