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Chemical Kinetic Research on HCCI & Diesel Fuels

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Chemical Kinetic Research on HCCI & Diesel Fuels Lawrence Livermore National Laboratory Chemical Kinetic Research on HCCI & Diesel Fuels William J. Pitz (PI), Charles K. Westbrook, Marco Mehl, M. Lee Davisson Lawrence Livermore National Laboratory May 12, 2009 Project ID # ace_13_pitz DOE National Laboratory Advanced Combustion Engine R&D Merit Review and Peer Evaluation Washington, DC This presentation does not contain any proprietary or confidential information This work performed under the auspices of the U.S. Department of Energy by LLNL-PRES-411416 Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 Overview Timeline Barriers • Ongoing project with yearly • Increases in engine efficiency and direction from DOE decreases in engine emissions are being inhibited by an inadequate ability to simulate in-cylinder combustion and emission formation processes • Chemical kinetic models are critical for Budget improved engine modeling and ultimately for engine design • Funding received in FY08 and expected in FY09: Partners • 800K (DOE) • Interactions/ collaborations: DOE Working Group, National Labs, many universities, FACE Working group. Lawrence Livermore National Laboratory 2 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Relevance to DOE objectives Support DOE objectives of petroleum-fuel displacement by • Improving engine models so that further improvements in engine efficiency can be made • Developing models for alternative fuels (biodiesel, ethanol, other biofuels, oil-sand derived fuels, Fischer-Tropsch derived fuels) so that they can be better used to displace petroleum fuels while maximizing engine performance and efficiency and minimizing pollutant emissions Lawrence Livermore National Laboratory 3 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Approach Develop chemical kinetic reaction models for each individual fuel component of importance for fuel surrogates of gasoline, diesel, and alternative fuels including biofuels Combine mechanisms for representative fuel components to provide surrogate models for practical fuels • diesel fuel • gasoline (HCCI and/or SI engines) • Fischer-Tropsch derived fuels • Biodiesel, ethanol and other biofuels Reduce mechanisms for use in CFD and multizone HCCI codes to improve the capability to simulate in-cylinder combustion and emission formation/destruction processes in engines Use the resulting models to simulate practical applications in engines, including diesel, HCCI and spark-ignition, as needed Iteratively improve models as needed for applications Lawrence Livermore National Laboratory 4 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Objectives Improve component models for Improving models for diesel gasoline fuels, including n-heptane, engines iso-octane and toluene • Develop a model for n-heptamethylnonane: CH3 important fuel component for modeling diesel fuel • a primary reference fuel for Improve mixture models of diesel components for gasoline fuels • Include both high and low temperature chemistry important to model low temperature combustion modes Lawrence Livermore National Laboratory 5 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Technical Accomplishment Summary Improving models for diesel Improving models for gasoline- engines fueled engines: • Completed validation of component • Completed development of models for n-heptane, iso-octane high and low temperature and toluene, important components model for heptamethyl nonane, for gasoline fuels important component and CH3 primary reference fuel for diesel Developed new surrogate models for gasoline fuels • Milestones: √ 5/9/09 High temperature mechanism √ 9/9/09 Low temperature mechanism Lawrence Livermore National Laboratory 6 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review We have developed a model for heptamethylnonane, a primary reference fuel for diesel One of the two primary reference fuels for Recommended surrogate for diesel diesel ignition properties (cetane number) fuel (Farrell et al., SAE 2007): • n-hexadecane • 2,2,4,4,6,8,8 heptamethylnonane High and low temperature portion of the mechanism complete • First-ever complete set of high and low temperature kinetic mechanisms for heptamethylnonane Lawrence Livermore National Laboratory 7 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Diesel Fuel Surrogate palette: New component New next year components last year New diesel component model this year Lawrence Livermore National Laboratory 8 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Heptamethylnonane (HMN) has a lot of structural similarities to iso-octane C C C C HMN C -C -C -C -C -C -C -C -C C C C Site-specific C C reaction rates for iso-octane C - C - C - C - C HMN based largely on C iso-octane Lawrence Livermore National Laboratory 9 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Development of detailed chemical kinetic mechanism for heptamethyl nonane (HMN) 2,2,4,4,6,8,8 heptamethylnonane Iso-octane and HMN are surrogate components useful for Fischer-Tropsch fuels that can be bio-derived Mechanism includes low and high temperature reactions => can examine low temperature combustion strategies in engines 1114 species 4468 reactions No fundamental laboratory experiments were originally available on HMN for mechanism validation Lawrence Livermore National Laboratory 10 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Reactivity for HMN is between those of iso-octane and large n-alkanes 2.0 fuel/air stoichiometric Iso-octane 1.5 13 bar HMN nc7h16 expt 1.0 nc7h16 calc 0.5 nc10h22 calc [ms] nc10h22 expt τ 0.0 n-alkanes iso-c8h18 calc log log ic8h18 expt -0.5 hmn calc Low temperature chemistry region -1.0 -1.5 0.7 0.9 1.1 1.3 1.5 1000/T [K] Lawrence Livermore National Laboratory 11 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Similar behavior seen at 40 bar similar compared fuel/air mixtures stoichiometric 40 bar Iso-octane HMN n-alkanes Low temperature chemistry region Lawrence Livermore National Laboratory 12 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Recent experimental results show excellent agreement with modeling for HMN Experimental data shock tube data on iso-cetane (or HMN) from Oehlschlaeger et al, Rensselaer Polytechnic Institute, 2009 Lawrence Livermore National Laboratory 13 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Recent improvements to fuel surrogate models: Gasoline n-butane Improved component models ethanol n-pentane n-hexane toluene n-heptane xylene CH3 n-alkane branched alkane olefins iso-pentanes iso-hexanes cycloalkanes iso-octane aromatics methylcyclohexane cyclohexane oxygenates pentenes hexenes Lawrence Livermore National Laboratory 14 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review n-Heptane and iso-octane behave well over a wide pressure and temperature range Shock tube and rapid compression machine validation of n-heptane & iso-octane mechanisms: n-heptane: P = 3 - 50 atm T = 650K - 1200K Φ= 1 iso-octane: P = 15 - 45 atm T = 650K - 1150K Φ= 1 Significant improvements over the whole range of pressures Minetti R., M. Carlier, M. Ribaucour, E. Therssen, L. R. Sochet (1995); H.K.Ciezki, G. Adomeit (1993); Gauthier B.M., D.F. Davidson, R.K. Hanson Lawrence(2004); Mittal Livermore G. and C. J. National Sung,(2007); Laboratory Minetti R., M. Carlier, M. Ribaucour, E. Therssen, L.R. Sochet (1996); K. Fieweger, R. Blumenthal, G. Adomeit (1997). 15 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review After much development work, toluene mechanism behaves quite well stoichiometric Mittal G. and Sung, C.J. (2007) Good agreement with experimental measurements The model explains the differences between the ignition delay times obtained in shock tube and rapid compression machine experiments Vanderover, J. and Oehlschlaeger, M. A. (2008) 1E-2 TOLUENE CH2O CH4 BENZALDEHYDE 1E-3 Species profiles measured in a jet stirred reactor are correctly 1E-4 reproduced as well Mole Fraction P = 1 atm 1E-5 Τ = 0.1s 1E-6 1100 1150 1200 1250 1300 1350 1400 T[K] Dagaut, P., G. Pengloan, Ristori, A. (2002) Lawrence Livermore National Laboratory 16 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Examined binary and surrogate mixtures relevant to gasoline fuels Gasoline fuel surrogate palette EtOH , MTBE, ETBE Oxygenates n-paraffins CH 3 arom atics Iso -paraffins naphthenes CH3 olefins Lawrence Livermore National Laboratory 17 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Mechanism simulates well n-heptane/toluene mixtures in a rapid compression machine 50% 50% R• RH • Allylic site on toluene depresses reactivity of mixture by formation of unreactive benzyl radicals Toluene delays the low temperature heat release and high temperature ignition Experiments: Vanhove, G., Minetti, R., Petit, G. (2006) Lawrence Livermore National Laboratory 18 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Iso-octane/toluene mixtures well simulated 65% 35% T [K] Vanhove, G., Minetti, R., Petit, G. (2006) Time [ms] Interactions similar to those Toluene addition lowers low temperature observed for n-heptane heat release and delays high temperature ignition Lawrence Livermore National Laboratory 19 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Iso-octane/1-hexene mixtures well simulated R• RH 82% 18% • Allylic site on 1-hexene depresses reactivity of mixture Ketohydroperoxides + OH • Some low temperature reactivity from 1-hexene •OH HO • Radical Scavenging from the double bond Experimental data: Vanhove, G., Minetti, R., Petit, G. (2006) Lawrence Livermore National Laboratory 20 LLNL-PRES-411416LLNL-PRES-
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