0
Research Papers: Gas Turbines: Combustion, Fuels, and Emissions

Development of a New Skeletal Chemical Kinetic Mechanism for Ethanol Reference Fuel

[+] Author and Article Information
O. Samimi Abianeh

Powertrain Virtual Analysis Department,
Chrysler Group LLC,
Auburn Hills, MI 48326
e-mail: os567@Chrysler.com; oabianeh@georgiasouthern.edu

1Corresponding author.

Contributed by the Combustion and Fuels Committee of ASME for publication in the JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER. Manuscript received July 2, 2014; final manuscript received October 19, 2014; published online December 9, 2014. Assoc. Editor: Song-Charng Kong.

J. Eng. Gas Turbines Power 137(6), 061501 (Jun 01, 2015) (9 pages) Paper No: GTP-14-1320; doi: 10.1115/1.4029055 History: Received July 02, 2014; Revised October 19, 2014; Online December 09, 2014

A new skeletal chemical kinetic mechanism of ethanol reference fuel (including ethanol, iso-octane, n-heptane, and toluene combustion mechanisms) consisting of 62 species and 194 reactions is developed for oxidation and combustion of gasoline blend surrogate fuels. The skeletal ethanol chemical kinetic mechanism is added to the toluene reference fuel (TRF) mechanism (including iso-octane, n-heptane, and toluene combustion mechanisms) using reaction paths and semidecoupling model. The ignition delay and laminar flame speed of the new combustion mechanism were modeled by using several fuel surrogates at different pressures, temperatures, and equivalence ratios. The skeletal chemical kinetic mechanism ignition delay and laminar flame speed are validated by comparison to the available experimental data of the shock tube and plate burner. The results indicate that satisfactory agreement between predictions and experimental measurements are achieved.

Copyright © 2015 by ASME
Your Session has timed out. Please sign back in to continue.

References

Liu, Y. D., Jia, M., Xie, M. Z., and Pang, B., 2013, “Development of a New Skeletal Chemical Kinetic Model of Toluene Reference Fuel With Application to Gasoline Surrogate Fuels for Computational Fluid Dynamics Engine Simulation,” Energy and Fuels, 27(8), pp. 4899–4909. [CrossRef]
Mehl, M., Chen, J., Pitz, W., Sarathy, S., and Westbrook, C., 2011, “An Approach for Formulating Surrogates for Gasoline With Application Toward a Reduced Surrogate Mechanism for CFD Engine Modeling,” Energy Fuels, 25(11), pp. 5215–5223. [CrossRef]
Pitz, W., Cernansky, N., Dryer, F., Egolfopoulos, F., Farrell, J., Friend, D., and Pitsch, H., 2007, “Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels,” SAE Technical Paper 2007-01-0175. [CrossRef]
Kukkadapu, G., Kumar, K., Sung, C. J., Mehl, M., and Pitz, W. J., 2013, “Autoignition of Gasoline and Its Surrogates in a Rapid Compression Machine,” Proc. Combust. Inst., 34(1), pp. 345–352. [CrossRef]
Physical and Life Sciences Directorate, 2012 "Gasoline Surrogate," Lawrence Livermore National Laboratory, Livermore, CA, available at: https://www-pls.llnl.gov/?url=science_and_technology-chemistry-combustion-gasoline_surrogate
Marinov, N. M., 1999, “A Detailed Chemical Kinetic Model for High Temperature Ethanol Oxidation,” Int. J. Chem. Kinet., 31(3), pp. 183–220. [CrossRef]
Li, J., Kazakov, A., and Dryer, F. L., 2005, “Chemical Kinetics of Ethanol Oxidation,” 2nd European Combustion Meeting, Louvain-la-Neuve, Belgium, Apr. 3–6.
Li, J., Kazakov, A., and Dryer, F. L. J., 2004, “Experimental and Numerical Studies of Ethanol Decomposition Reactions,” Phys. Chem. A, 108(38), pp. 7671–7680. [CrossRef]
Liu, Y. D., Jia, M., Xie, M. Z., and Pang, B., 2012, “Enhancement on a Skeletal Kinetic Model for Primary Reference Fuel Oxidation by Using a Semidecoupling Methodology,” Energy Fuels, 26(12), pp. 7069–7083. [CrossRef]
Samimi Abianeh, O., and Chen, C. P., 2012, “A Discrete Multicomponent Fuel Evaporation Model With Liquid Turbulence Effects,” Int. J. Heat Mass Transfer, 55(23–24), pp. 6897–6907. [CrossRef]
You, X. Q., Egolfopoulos, F. N., and Wang, H., 2009, “Detailed and Simplified Kinetic Models of n-Dodecane Oxidation: The Role of Fuel Cracking in Aliphatic Hydrocarbon Combustion,” Proc. Combust. Inst., 32(1), pp. 403–410. [CrossRef]
Davis, S. G., and Law, C. K., 1998, “Laminar Flame Speeds and Oxidation Kinetics of Iso-Octane-Air and n-Heptane-Air Flames,” Symp. (Int.) Combust., 27(1), pp. 521–527. [CrossRef]
Raju, M., Wang, M., Senecal, P. K., Som, S., and Longman, D. E., 2012, “A Reduced Diesel Surrogate Mechanism for Compression Ignition Engine Applications,” ASME Paper No. ICEF2012-92045. [CrossRef]
Richards, K. J., Senecal, P. K., and Pomraning, E., 2012, “CONVERGE (Version 1.4.1) Manual,” Convergent Science, Inc., Middleton, WI.
CD-adapco, “DARS,” CD-adapco, Northville, MI 48167.
Jensen, J. T., Haugen, N. E. L., and Babkovskaia, N., 2011, “Calculation of the Minimum Ignition Energy Based on the Ignition Delay Time,” Combust. Flame (submitted).
Davidson, D. F., Gauthier, B. M., and Hanson, R. K., 2005, “Shock Tube Ignition Measurements of Iso-Octane/Air and Toluene/Air at High Pressures,” Proc. Combust. Inst., 30(1), pp. 1175–1182. [CrossRef]
Cancino, L. R., Fikri, M., Oliveira, A. M. M., and Schulz, C., 2009, “Computational Fluid Dynamic Simulation of a Non-Reactive Propagating Shock Wave in a Shock Tube,” 27th International Symposium on Shock Waves, St. Petersburg, Russia, July 19–24, pp. 445.
Shen, H. S., Vanderover, J., and Oehlschlaeger, M. A., 2009, “A Shock Tube Study of the Auto-Ignition of Toluene/Air Mixtures at High Pressures,” Proc. Combust. Inst., 32(1), pp. 165–172. [CrossRef]
Fieweger, K., Blumenthal, R., and Adomeit, G., 1997, “Self-Ignition of S.I. Engine Model Fuels: A Shock Tube Investigation at High Pressure,” Combust. Flame, 109(4), pp. 599–619. [CrossRef]
Gauthier, B. M., Davidson, D. F., and Hanson, R. K., 2004, “Shock Tube Determination of Ignition Delay Times in Full-Blend and Surrogate Fuel Mixtures,” Combust. Flame, 139(4), pp. 300–311. [CrossRef]
Fikri, M., Herzler, J., Starke, R., Schulz, C., Roth, P., and Kalghatgi, G. T., 2008, “Autoignition of Gasoline Surrogates Mixtures at Intermediate Temperatures and High Pressures,” Combust. Flame, 152(1–2), pp. 276–281. [CrossRef]
Dirrenberger, P., Glaude, P. A., Bounaceur, R., Le Gall, H., Pires da Cruz, A., Konnov, A. A., and Battin-Leclerc, F., 2014, “Laminar Burning Velocity of Gasolines With Addition of Ethanol,” Fuel, 115, pp. 162–169. [CrossRef]
Bradley, D., Hicks, R. A., Lawes, M., Sheppard, C. G. W., and Woolley, R., 1998, “The Measurement of Laminar Burning Velocities and Markstein Numbers for Iso-OctaneAir and Iso-Octanen-Heptane Air Mixtures at Elevated Temperatures and Pressures in an Explosion Bomb,” Combust. Flame, 115(1–2), pp. 126–144. [CrossRef]
Kumar, K., Freeh, J. E., Sung, C. J., and Huang, Y. J., 2007, “Laminar Flame Speeds of Preheated Iso-Octane/O2/N2 and n-Heptane/O2/N2 Mixtures,” Propul. Power, 23(2), pp. 428–436. [CrossRef]
Kelley, A. P., Liu, W., Xin, Y. X., Smallbone, A. J., and Law, C. K., 2011, “Laminar Flame Speeds, Non-Premixed Stagnation Ignition, and Reduced Mechanisms in the Oxidation of Iso-Octane,” Proc. Combust. Inst., 33(1), pp. 501–508. [CrossRef]
Halter, F., Tahtouh, T., and Mounaïm-Rousselle, C., 2010, “Nonlinear Effects of Stretch on the Flame Front Propagation,” Combust. Flame, 157(10), pp. 1825–1832. [CrossRef]
Broustail, G., Seers, P., Halter, F., Moréac, G., and Mounaim-Rousselle, C., 2011, “Experimental Determination of Laminar Burning Velocity for Butanol and Ethanol Iso-Octane Blends,” Fuel, 90(1), pp. 1–6. [CrossRef]
Zhou, J. X., Cordier, M., Mounaïm-Rousselle, C., and Foucher, F., 2011, “Experimental Estimate of the Laminar Burning Velocity of Iso-Octane in Oxygen-Enriched and CO2-Diluted Air,” Combust. Flame, 158(12), pp. 2375–2383. [CrossRef]
Gülder, O. L., 1982, “Laminar Burning Velocities of Methanol, Ethanol and Isooctane-Air Mixtures,” Symp. Combust., 19(1), pp. 275–281. [CrossRef]
Egolfopoulos, F. N., Du, D. X., and Law, C. K., 1992, “A Study on Ethanol Oxidation Kinetics in Laminar Premixed Flames, Flow Reactors, and Shock Tubes,” Symp. Combust., 24(1), pp. 833–841. [CrossRef]
van Lipzig, J. P. J., Nilsson, E. J. K., de Goey, L. P. H., and Konnov, A. A., 2011, “Laminar Burning Velocities of n-Heptane, Iso-Octane, Ethanol and Their Binary and Tertiary Mixtures,” Fuel, 90(8), pp. 2773–2781. [CrossRef]
Jerzembeck, S., Peters, N., Pepiot-Desjardins, P., and Pitsch, H., 2009, “Laminar Burning Velocities at High Pressure for Primary Reference Fuels and Gasoline: Experimental and Numerical Investigation,” Combust. Flame, 156(2), pp. 292–301. [CrossRef]

Figures

Grahic Jump Location
Fig. 1

Ethanol reaction path

Grahic Jump Location
Fig. 2

Ignition delay of iso-octane at 16.8 bar and equivalence ratio of 1. Experimental data are from Davidson et al. [17]. Simulation mechanisms are from Liu at al. [1], Mehl et al. [2], and this work.

Grahic Jump Location
Fig. 3

Ignition delay of iso-octane at 49.4 bar and equivalence ratio of 1. Experimental data are from Davidson et al. [17]. Simulation mechanisms are from Liu at al. [1], Mehl et al. [2], and this work.

Grahic Jump Location
Fig. 4

Ignition delay of ethanol at 10 bar and equivalence ratio of 1. Experimental data are from Cancino et al. [18]. Simulation mechanisms are from Marinov [6] and this work.

Grahic Jump Location
Fig. 5

Ignition delay of ethanol at 30 bar and equivalence ratio of 1. Experimental data are from Cancino et al. [18]. Simulation mechanisms are from Marinov [6] and this work.

Grahic Jump Location
Fig. 6

Ignition delay of toluene at 17 bar and equivalence ratio of 1. Experimental data are from Shen et al. [19]. Simulation mechanisms are from Liu at al. [1] and Mehl et al. [2].

Grahic Jump Location
Fig. 7

Ignition delay of toluene at 47 bar and equivalence ratio of 1. Experimental data are from Shen et al. [19] and Davidson et al. [17]. Simulation mechanisms are from Liu at al. [1] and Mehl et al. [2].

Grahic Jump Location
Fig. 8

Ignition delay of n-heptane at 30 bar and equivalence ratio of 1. Simulation mechanisms are from Liu at al. [1] and Mehl et al. [2].

Grahic Jump Location
Fig. 9

Ignition delay of mixture of iso-octane (75% by volume) and ethanol (25% by volume) at 30 bar and equivalence ratio of 1. Experimental data are from Cancino et al. [18].

Grahic Jump Location
Fig. 10

Ignition delay of mixture of iso-octane (90% by volume) and n-heptane (10% by volume) at 40 bar and equivalence ratio of 1. Experimental data are from Fieweger et al. [20]. Simulation mechanisms are from Liu at al. [1] and this work.

Grahic Jump Location
Fig. 11

Ignition delay of mixture of iso-octane (80% by volume) and n-heptane (20% by volume) at 40 bar and equivalence ratio of 1. Experimental data are from Fieweger et al. [20]. Simulation mechanisms are from Liu at al. [1] and this work.

Grahic Jump Location
Fig. 12

Ignition delay of mixture of iso-octane (60% by volume) and n-heptane (40% by volume) at 40 bar and equivalence ratio of 1. Experimental data are from Fieweger et al. [20]. Simulation mechanisms are from Liu at al. [1] and this work.

Grahic Jump Location
Fig. 13

Ignition delay of mixture of iso-octane/toluene/n-heptane: 69%/14%/17% by volume at 25 bar and equivalence ratio of 1. Experimental data are from Gauthier et al. [21].

Grahic Jump Location
Fig. 14

Ignition delay of mixture of iso-octane/ethanol/n-heptane: 62%/20%/18% by volume at 10 bar and equivalence ratio of 1. Experimental data are from Fikri et al. [22].

Grahic Jump Location
Fig. 15

Ignition delay of mixture of iso-octane/ethanol/n-heptane: 62%/20%/18% by volume at 30 bar and equivalence ratio of 1. Experimental data are from Fikri et al. [22].

Grahic Jump Location
Fig. 16

Ignition delay of mixture of iso-octane/ethanol/n-heptane/toluene: 37.8%/40%/10.2%/12% by volume at 10 bar and equivalence ratio of 1. Experimental data are from Cancino et al. [18].

Grahic Jump Location
Fig. 17

Ignition delay of mixture of iso-octane/ethanol/n-heptane/toluene: 37.8%/40%/10.2%/12% by volume at 30 bar and equivalence ratio of 1. Experimental data are from Cancino et al. [18].

Grahic Jump Location
Fig. 18

Laminar flame speed of iso-octane at atmospheric pressure and temperature of 358 K. Experimental data are from Dirrenberger et al. [23], Bradley et al. [24], Kumer et al. [25], and Kelley et al. [26]. Simulation mechanisms are from Liu at al. [1] and this work.

Grahic Jump Location
Fig. 19

Laminar flame speed of iso-octane at atmospheric pressure and 398 K. Experimental data are from Dirrenberger et al. [23], Kumer et al. [25], Halter et al. [27], Broustail et al. [28], and Zhou et al. [29]. Simulation mechanisms are from Liu at al. [1] and this work.

Grahic Jump Location
Fig. 20

Laminar flame speed of ethanol at atmospheric pressure and 298 K. Experimental data are from Gulder [30], Egolfopoulos et al. [31], and van Lipzig et al. [32].

Grahic Jump Location
Fig. 21

Laminar flame speed of mixture of iso-octane/n-heptane/ethanol with equal volume fraction of 0.333 at atmospheric pressure and temperature of 298 K. Experimental data are from van Lipzig et al. [32].

Grahic Jump Location
Fig. 22

Laminar flame speed of mixture of iso-octane/n-heptane/ethanol with equal volume fraction of 0.333 at atmospheric pressure and temperature of 338 K. Experimental data are from van Lipzig et al. [32].

Grahic Jump Location
Fig. 23

Laminar flame speed of gasoline air mixture of Table 1 at temperature of 373 K. Experimental data are from Jerzembeck et al. [33].

Tables

Errata

Discussions

Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In