A chemical reaction mechanism has been developed for modeling the combustion process and polyaromatic hydrocarbon formation of diesel and n-heptane/toluene fuels. A reduced n-heptane/polyaromatic hydrocarbon mechanism was applied and updated to better predict the formation of polyaromatic hydrocarbon up to four rings (A4) in ethylene and n-heptane premixed flames. In addition, a reduced toluene mechanism was updated and combined with the n-heptane/polyaromatic hydrocarbon mechanism to predict the combustion and polyaromatic hydrocarbon formation of diesel and n-heptane/toluene fuels. The final mechanism consists of 71 species and 360 reactions. This mechanism was validated with experimental ignition delay data in shock tubes, premixed flame species concentration profiles, homogeneous charge compression ignition combustion and direct injection spray combustion data. A practical multistep soot model was integrated with the polyaromatic hydrocarbon kinetic model to predict soot emissions of diesel and n-heptane/toluene direct injection engine data. Constant-volume combustion vessel simulations were also conducted and the effects of combustion parameters, such as temperature and equivalence ratio, together with the n-heptane/toluene ratio on polyaromatic hydrocarbon and soot formation are discussed. The results show that the present mechanism provides promising agreement in terms of polyaromatic hydrocarbon prediction for various fuels in premixed flames and highlights the importance of aromatics on the polyaromatic hydrocarbon formation and soot emissions. Homogeneous charge compression ignition combustion and direct injection spray combustion simulation results confirm that the present mechanism gives reliable predictions of combustion and soot emissions for both diesel and n-heptane/toluene fuels under various conditions.
PitzWJMuellerCJ. Recent progress in the development of diesel surrogate fuels. Prog Energy Combust Sci2011; 37: 330–350.
2.
FarrellJTCernanskyNPDryerFL. Development of an experimental database and kinetic models for surrogate diesel fuels. SAE Paper 2007-01-0201, 16April2007, Society of Automotive Engineers.
3.
PatelAKongS-CReitzRD. Development and validation of a reduced reaction mechanism for HCCI engine simulations. SAE Paper 2004-01-0558, 8March2004, Society of Automotive Engineers.
4.
RaYReitzRD. A reduced chemical kinetic model for IC engine combustion simulations with primary reference fuels. Combust Flame2008; 155: 713–738.
5.
RajAPradaIDCAmerAA. A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons. Combust Flame2012; 159: 500–515.
6.
BounaceurRDa CostaIFournetR. Experimental and modeling study of the oxidation of toluene. Int J Chem Kinet2005; 37: 25–49.
7.
DavidsonDFGauthierBMHansonRK. Shock tube ignition measurements of iso-octane/air and toluene/air at high pressures. Proc Combust Inst2005; 30: 1175–1182.
8.
HerzlerJFikriMHitzbleckK. Shock-tube study of the autoignition of n-heptane/toluene/air mixtures at intermediate temperatures and high pressures. Combust Flame2007; 149: 25–31.
9.
ShenH-PSVanderoverJOehlschlaegerMA. A shock tube study of the auto-ignition of toluene/air mixtures at high pressures. Proc Combust Inst2009; 32: 165–172.
10.
HartmannMGushterovaIFikriM. Auto-ignition of toluene-doped n-heptane and iso-octane/air mixtures: high-pressure shock-tube experiments and kinetics modeling. Combust Flame2011; 158: 172–178.
11.
SakaiYInamuraTOguraT. Detailed kinetic modeling of toluene combustion over a wide range of temperature and pressure. SAE Paper 2007-01-1885, 23July2007, Society of Automotive Engineers.
12.
PitzWJSeiserRBozzelliJW. Chemical kinetic study of toluene oxidation under premixed and nonpremixed conditions. In: 30th Symposium (international) on combustion, Chicago, IL, July 25–30, 2004.
13.
El BakaliADupontLLefortB. Experimental study and detailed modeling of toluene degradation in a low-pressure stoichiometric premixed CH4/O2/N2 flame. J Phys Chem A2007; 111: 3907–3921.
14.
LiYZhangLTianZ. Experimental study of a fuel-rich premixed toluene flame at low pressure. Energy Fuels2009; 23: 1473–1485.
15.
Battin-LeclercFTianZYPitzWJ. A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame. Proc Combust Inst2011; 33: 233–241.
16.
LiYCaiJZhangL. Investigation on chemical structures of premixed toluene flames at low pressure. Proc Combust Inst2011; 33: 593–600.
17.
TianZPitzWJFournetR. A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame. Proc Combust Inst2011; 33: 233–241.
18.
AndraeJCGBjornbomPCracknellRF. Autoignition of toluene reference fuels at high pressures modeled with detailed chemical kinetics. Combust Flame2007; 149: 2–24.
19.
AndraeJCGBrinckTKalghatgiGT. HCCI experiments with toluene reference fuels modeled by a semidetailed chemical kinetic model. Combust Flame2008; 155: 696–712.
20.
MachrafiHCavadiasSGilbertP. An experimental and numerical analysis of the HCCI auto-ignition process of primary reference fuels, toluene reference fuels and diesel fuel in an engine, varying the engine parameters. Fuel Process Technol2008; 89: 1007–1016.
21.
MittalGSungCJ. Autoignition of toluene and benzene at elevated pressures in a rapid compression machine. Combust Flame2007; 150: 355–368.
22.
Di SanteR. Measurements of the auto-ignition of n-heptane/toluene mixtures using a rapid compression machine. Combust Flame2012; 159: 55–63.
23.
RaYReitzRD. A combustion model for IC engine combustion simulations with multi-component fuels. Combust Flame2011; 158: 69–90.
24.
AppelJBockhornHFrenklachM. Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons. Combust Flame2000; 121: 122–136.
25.
XiJZhongBJ. Reduced kinetic mechanism of n-heptane oxidation in modeling polycyclic aromatic hydrocarbon formation in diesel combustion. Chem Eng Technol2006; 29: 1461–1468.
26.
VishwanathanGReitzRD. Development of a practical soot modeling approach and its application to low-temperature diesel combustion. Combust Sci Technol2010; 182: 1050–1082.
27.
SlavinskayaNAFrankP. A modelling study of aromatic soot precursors formation in laminar methane and ethene flames. Combust Flame2009; 156: 1705–1722.
28.
SlavinskayaNARiedelUDworkinSB. Detailed numerical modeling of PAH formation and growth in non-premixed ethylene and ethane flames. Combust Flame2012; 159: 979–995.
29.
ChenWMShuaiSJWangJX. A soot formation embedded reduced reaction mechanism for diesel surrogate fuel. Fuel2009; 88: 1927–1936.
30.
ChoiBCChoiSKChungSH. Soot formation characteristics of gasoline surrogate fuels in counterflow diffusion flames. Proc Combust Inst2011; 33: 609–616.
31.
BlanquartGPepiot-DesjardinsPPitschH. Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors. Combust Flame2009; 156: 588–607.
32.
MarchalCDelfauJ-LVovelleC. Modelling of aromatics and soot formation from large fuel molecules. Proc Combust Inst2009; 32: 753–759.
33.
WangHReitzRDYaoM. Development of an n-heptane-n-butanol-PAH mechanism and its application for combustion and soot prediction. Combust Flame, DOI:10.1016/j.combustflame.2012.11.017.
34.
Pepiot-DesjardinsPPitschH. An efficient error-propagation-based reduction method for large chemical kinetic mechanisms. Combust Flame2008; 154: 67–81.
35.
ShiYGeH-WBrakoraJL. Automatic chemistry mechanism reduction of hydrocarbon fuels for HCCI engines based on DRGEP and PCA methods with error control. Energy Fuels2010; 24: 1646–1654.
36.
FiewegerKBlumenthalRAdomeitG. Self-ignition of S.I. engine model fuels: a shock tube investigation at high pressure. Combust Flame1997; 109: 599–619.
37.
HerzlerJJerigLRothP. Shock tube study of the ignition of lean n-heptane/air mixtures at intermediate temperatures and high pressures. Proc Combust Inst2005; 30: 1147–1153.
38.
ShenH-PSSteinbergJVanderoverJ. A shock tube study of the ignition of n-heptane, n-decane, n-dodecane, and n-tetradecane at elevated pressures. Energy Fuels2009; 23: 2482–2489.
39.
CHEMKIN PRO: a chemical kinetics package for the analysis of gas-phase chemical kinetics. CHEMKIN-PRO, Release 15112, Reaction Design, 2012.
40.
CastaldiMJMarinovNMMeliusCF. Experimental and modeling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame. Symp (Int) Combust1996; 26: 693–702.
41.
InalFSenkanSM. Effects of equivalence ratio on species and soot concentrations in premixed n-heptane flames. Combust Flame2002; 131: 16–28.
42.
YangBLiYWeiL. An experimental study of the premixed benzene/oxygen/argon flame with tunable synchrotron photoionization. Proc Combust Inst2007; 31: 555–563.
43.
DefoeuxFDiasVRenardC. Experimental investigation of the structure of a sooting premixed benzene/oxygen/argon flame burning at low pressure. Proc Combust Inst2005; 30: 1407–1415.
44.
WangHFrenklachM. A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames. Combust Flame1997; 110: 173–221.
45.
AmsdenA. Kiva-3v, release 2, improvements to Kiva-3v. LA-UR-99–915, Los Alamos National Laboratory Report, May1999.
46.
KeeRRupleyFMillerJ. A Fortran chemical kinetics package for the analysis of gas-phase chemical kinetics. Sandia National Laboratory report. SAND 89–8009, 1989.
47.
KongS-CMarriottCDReitzRD. Modeling and experiments of HCCI engine combustion using detailed chemical kinetics with multidimensional CFD. SAE Paper 2001-01-1026, 5March, Society of Automotive Engineers.
48.
WangYGeH-WReitzRD. Validation of mesh and time step independent spray models for multi-dimensional engine CFD simulation. SAE Int J Fuels Lubr2010; 3: 277–302.
49.
HanZReitzRD. Turbulence modeling of internal combustion engines using RNG k-epsilon models. Combust Sci Technol1995; 106: 267–295.
50.
PattersonMAReitzRD. Modeling the effects of fuel spray characteristics on diesel engine combustion and emission. SAE Paper 980131, 1February1998, Society of Automotive Engineers.
