Development of an n-heptane-n-butanol-PAH mechanism and its application for combustion and soot prediction

A reduced chemical reaction mechanism was developed for modeling the combustion process and soot emissions for both non-oxygenated and oxygenated hydrocarbon fuels. A detailed poly-aromatic hydrocarbon (PAH) mechanism was reduced and embedded into a reduced n-heptane mechanism for describing the formation of PAH up to four rings (A4) and for soot prediction. A reduced n-butanol mechanism was combined with the n-heptane-PAH mechanism to investigate of effects of oxygenated n-butanol fuels on combustion and soot emissions. The final mechanism consists of 76 species and 349 reactions. The mechanism was validated with experiments in shock tubes, constant volume chambers and test-bed engine data. New experiments were also conducted and reported in current investigation and have been used to validate the proposed mechanism. The effects of oxygenated additives on combustion and soot emissions under diesel-like conditions were also investigated. The results show that the present simulations give reliable predictions of combustion and soot emissions. The results also agree with the general soot formation processes near the lift-off length in mixing controlled diesel fuel jets, and the present mechanism can be used to predict the combustion and soot emissions of diesel, n-heptane and n-butanol fuels in 3D CFD simulations.

[1]  Rolf D. Reitz,et al.  Development and Validation of a Reduced Reaction Mechanism for Biodiesel-Fueled Engine Simulations , 2008 .

[2]  Chao Jin,et al.  Progress in the production and application of n-butanol as a biofuel , 2011 .

[3]  Nadezhda A. Slavinskaya,et al.  A modelling study of aromatic soot precursors formation in laminar methane and ethene flames , 2009 .

[4]  Matthew A. Oehlschlaeger,et al.  A Shock Tube Study of the Ignition of n-Heptane, n-Decane, n-Dodecane, and n-Tetradecane at Elevated Pressures , 2009 .

[5]  Jeffrey T Moss,et al.  An experimental and kinetic modeling study of the oxidation of the four isomers of butanol. , 2008, The journal of physical chemistry. A.

[6]  Zunqing Zheng,et al.  Experimental study of n-butanol additive and multi-injection on HD diesel engine performance and emissions , 2010 .

[7]  S. M. Sarathy,et al.  A comprehensive chemical kinetic combustion model for the four butanol isomers , 2012 .

[8]  S. M. Sarathy,et al.  An experimental and kinetic modeling study of n-butanol combustion , 2009 .

[9]  Steven S. McConnell,et al.  A Comparison of Ethanol and Butanol as Oxygenates Using a Direct-Injection, Spark-Ignition Engine , 2009 .

[10]  H. Pitsch,et al.  An efficient error-propagation-based reduction method for large chemical kinetic mechanisms , 2008 .

[11]  Marco J. Castaldi,et al.  Experimental and modeling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame , 1996 .

[12]  John M. Simmie,et al.  Bio-butanol: Combustion properties and detailed chemical kinetic model , 2010 .

[13]  P. Roth,et al.  Shock tube study of the ignition of lean n-heptane/air mixtures at intermediate temperatures and high pressures , 2005 .

[14]  Dennis L. Siebers,et al.  Soot Formation in Diesel Fuel Jets Near the Lift-Off Length , 2006 .

[15]  R. Reitz,et al.  A gas jet superposition model for CFD modeling of group-hole nozzle sprays , 2009 .

[16]  R. Reitz,et al.  A reduced chemical kinetic model for IC engine combustion simulations with primary reference fuels , 2008 .

[17]  Ronald K. Hanson,et al.  Shock tube measurements of ignition delay times for the butanol isomers , 2012 .

[18]  C. Westbrook,et al.  Kinetic modeling of gasoline surrogate components and mixtures under engine conditions , 2011 .

[19]  Benjamin G. Harvey,et al.  The role of butanol in the development of sustainable fuel technologies , 2011 .

[20]  Rolf D. Reitz,et al.  Combustion Model for Biodiesel-Fueled Engine Simulations using Realistic Chemistry and Physical Properties , 2011 .

[21]  F. Inal,et al.  Effects of equivalence ratio on species and soot concentrations in premixed n-heptane flames , 2002 .

[22]  C. D. Rakopoulos,et al.  Investigation of the performance and emissions of bus engine operating on butanol/diesel fuel blends , 2010 .

[23]  C. Togbé,et al.  Experimental and modeling study of the kinetics of oxidation of ethanol-n-heptane mixtures in a jet-stirred reactor , 2010 .

[24]  C. Westbrook,et al.  Chemical kinetic modeling study of the effects of oxygenated hydrocarbons on soot emissions from diesel engines. , 2006, The journal of physical chemistry. A.

[25]  C. D. Rakopoulos,et al.  Effects of butanol–diesel fuel blends on the performance and emissions of a high-speed DI diesel engine , 2010 .

[26]  R. Reitz,et al.  MODELING SPRAY ATOMIZATION WITH THE KELVIN-HELMHOLTZ/RAYLEIGH-TAYLOR HYBRID MODEL , 1999 .

[27]  Havva Balat,et al.  A critical review of bio-diesel as a vehicular fuel. , 2008 .

[28]  B. Weber,et al.  Autoignition of n-butanol at elevated pressure and low-to-intermediate temperature , 2011, 1706.00867.

[29]  Yue Wang,et al.  Validation of Mesh- and Timestep- Independent Spray Models for Multi-Dimensional Engine CFD Simulation , 2010 .

[30]  Charles J. Mueller,et al.  Recent progress in the development of diesel surrogate fuels , 2009 .

[31]  M. Frenklach,et al.  Detailed modeling of soot particle nucleation and growth , 1991 .

[32]  Rolf D. Reitz,et al.  Automatic Chemistry Mechanism Reduction of Hydrocarbon Fuels for HCCI Engines Based on DRGEP and PCA Methods with Error Control , 2010 .

[33]  C. Togbé,et al.  Auto-ignition and combustion characteristics in HCCI and JSR using 1-butanol/n-heptane and ethanol/n-heptane blends , 2011 .

[34]  Rolf D. Reitz,et al.  A comprehensive collision model for multi-dimensional engine spray computations. , 2009 .

[35]  P. Oßwald,et al.  Combustion of butanol isomers – A detailed molecular beam mass spectrometry investigation of their flame chemistry , 2011 .

[36]  M. Thomson,et al.  Detailed numerical modeling of PAH formation and growth in non-premixed ethylene and ethane flames , 2012 .

[37]  C. Westbrook,et al.  Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate , 2009 .

[38]  Zuo-hua Huang,et al.  Measurements of Laminar Burning Velocities and Markstein Lengths of n-Butanol−Air Premixed Mixtures at Elevated Temperatures and Pressures , 2009 .

[39]  G. Adomeit,et al.  Self-ignition of S.I. engine model fuels: A shock tube investigation at high pressure ☆ , 1997 .

[40]  A. Murugesan,et al.  Bio-diesel as an alternative fuel for diesel engines—A review , 2009 .

[41]  C. D. Rakopoulos,et al.  Combustion heat release analysis of ethanol or n-butanol diesel fuel blends in heavy-duty DI diesel engine , 2011 .

[42]  Rolf D. Reitz,et al.  MODELING SUBGRID-SCALE MIXING OF VAPOR IN DIESEL SPRAYS USING JET THEORY , 2010 .

[43]  R. Reitz,et al.  Validation of a Grid Independent Spray Model and Fuel Chemistry Mechanism for Low Temperature Diesel Combustion , 2009 .

[44]  S. M. Sarathy,et al.  A chemical kinetic study of n-butanol oxidation at elevated pressure in a jet stirred reactor , 2009 .

[45]  Paul W. Nyholm,et al.  Engine combustion network. , 2010 .

[46]  Rolf D. Reitz,et al.  A combustion model for IC engine combustion simulations with multi-component fuels , 2011 .

[47]  Samuel L. Manzello,et al.  Measurement of visible and near-IR optical properties of soot produced from laminar flames , 2002 .

[48]  Rolf D. Reitz,et al.  A vaporization model for discrete multi-component fuel sprays , 2009 .

[49]  Kevin Van Geem,et al.  Comprehensive reaction mechanism for n-butanol pyrolysis and combustion , 2011 .

[50]  U. Maas,et al.  Auto-ignition of toluene-doped n-heptane and iso-octane/air mixtures: High-pressure shock-tube experiments and kinetics modeling , 2011 .

[51]  R. Reitz,et al.  Development of a Practical Soot Modeling Approach and Its Application to Low-Temperature Diesel Combustion , 2010 .

[52]  Herbert Olivier,et al.  Role of peroxy chemistry in the high-pressure ignition of n-butanol - Experiments and detailed kinetic modelling , 2011 .

[53]  S. Szwaja,et al.  Combustion of n-butanol in a spark-ignition IC engine , 2010 .

[54]  N. Peters,et al.  Shock tube investigations of ignition delays of n-butanol at elevated pressures between 770 and 1250 K , 2011 .

[55]  C. Togbé,et al.  Oxidation kinetics of butanol–gasoline surrogate mixtures in a jet-stirred reactor: Experimental and modeling study , 2008 .

[56]  L. Kristóf,et al.  Experimental investigation of fuel properties, engine performance, combustion and emissions of blends containing croton oil, butanol, and diesel on a CI engine , 2011 .

[57]  R. Reitz,et al.  Turbulence Modeling of Internal Combustion Engines Using RNG κ-ε Models , 1995 .

[58]  Á. Bereczky,et al.  Cetane number and thermal properties of vegetable oil, biodiesel, 1-butanol and diesel blends , 2010 .

[59]  Lyle M. Pickett,et al.  Diagnostic considerations for optical laser-extinction measurements of soot in high-pressure transient combustion environments , 2005 .

[60]  C. Togbé,et al.  Experimental and Modeling Study of the Kinetics of Oxidation of Butanol−n-Heptane Mixtures in a Jet-stirred Reactor , 2009 .