0
Research Papers: Fuel Combustion

Evaluation of the Accuracy of Selected Syngas Chemical Mechanisms

[+] Author and Article Information
Fahad M. Alzahrani

Department of Mechanical Engineering,
KFUPM,
Dhahran 31261, Saudi Arabia
e-mail: fahadmz@kfupm.edu.sa

Yinka S. Sanusi

Department of Mechanical Engineering,
KFUPM,
Dhahran 31261, Saudi Arabia
e-mail: sanusi@kfupm.edu.sa

Konstantina Vogiatzaki

Assistant Professor
Department of Mechanical Engineering,
City University of London,
London EC1V 0HB, UK
e-mail: Konstantina.Vogiatzaki.2@city.ac.uk

Ahmed F. Ghoniem

Ronald C. Crane (1972) Professor
Department of Mechanical Engineering,
Massachusetts Institute of Technology,
Cambridge, MA 02139
e-mail: ghoniem@mit.edu

Mohamed A. Habib

Professor
Department of Mechanical Engineering,
KFUPM,
Dhahran 31261, Saudi Arabia
e-mail: mahabib@kfupm.edu.sa

Esmail M. A. Mokheimer

Professor
Department of Mechanical Engineering,
KFUPM,
Dhahran 31261, Saudi Arabia
e-mail: esmailm@kfupm.edu.sa

1Corresponding author.

Contributed by the Advanced Energy Systems Division of ASME for publication in the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received December 27, 2014; final manuscript received February 5, 2015; published online March 12, 2015. Editor: Hameed Metghalchi.

J. Energy Resour. Technol 137(4), 042201 (Jul 01, 2015) (13 pages) Paper No: JERT-14-1426; doi: 10.1115/1.4029860 History: Received December 27, 2014; Revised February 05, 2015; Online March 12, 2015

The implementation of reduced syngas combustion mechanisms in numerical combustion studies has become inevitable in order to reduce the computational cost without compromising the predictions' accuracy. In this regard, the present study evaluates the predictive capabilities of selected detailed, reduced, and global syngas chemical mechanisms by comparing the numerical results with experimental laminar flame speed (LFS) values of lean premixed (LPM) syngas flames. The comparisons are carried out at varying equivalence ratios, syngas compositions, operating pressures, and preheat temperatures to represent a range of operating conditions of modern fuel flexible combustion systems. NOx emissions predicted by the detailed mechanism, GRI-Mech. 3.0, are also used to study the accuracy of the selected mechanisms under these operating conditions. Moreover, the selected mechanisms' accuracy in predicting the laminar flame thickness (LFT), species concentrations of the reactants, and OH profiles at different equivalence ratios and syngas compositions are investigated as well. The LFS is generally observed to increase with increasing equivalence ratio, hydrogen content in the syngas, and preheat temperature, while it is decreased with increasing operating pressure. This trend is followed by all mechanisms understudy. The global mechanisms of Watanabe–Otaka and Jones–Lindstedt for syngas are consistently observed to over-predict and under-predict the LFS up to an average of 60% and 80%, respectively. The reduced mechanism of Slavinskaya has an average error of less than 20%, which is comparable to the average error of the GRI-Mech. 3.0. It however over-predicts the flame thickness by up to 30% when compared to GRI-Mech. 3.0. The NO prediction by Li mechanism and the reduced mechanisms are observed to be within 10% prediction range of the GRI-Mech. 3.0 at intermediate equivalence ratio (φ=0.74) up to stoichiometry. Moving toward more lean conditions, there is significant difference between the GRI-Mech. 3.0 NO prediction and those of the reduced mechanisms due to relative importance of the prompt NOx at lower temperature compared to thermal NOx that is only accounted for by the GRI-Mech. 3.0.

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

References

Prathap, C., Ray, A., and Ravi, M., 2012, “Effects of Dilution With Carbon Dioxide on the Laminar Burning Velocity and Flame Stability of H2–CO Mixtures at Atmospheric Condition,” Combust. Flame, 159(2), pp. 482–492. [CrossRef]
Hermeth, S., Staffelbach, G., Gicquel, L., and Poinsot, T., 2013, “LES Evaluation of the Effects of Equivalence Ratio Fluctuations on the Dynamic Flame Response in a Real Gas Turbine Combustion Chamber,” Proc. Combust. Inst., 34(2), pp. 3165–3173. [CrossRef]
Gicquel, L., Staffelbach, G., and Poinsot, T., 2012, “Large Eddy Simulations of Gaseous Flames in Gas Turbine Combustion Chambers,” Prog. Energy Combust. Sci., 38(6), pp. 782–817. [CrossRef]
Smith, G., Golden, D., Frenklach, M., Moriarty, N., Eiteneer, B., Goldenberg, M., Bowman, C., Hanson, R., Song, S., Gardiner, W., Lissianski, V., and Qin, Z., What's New in GRI-Mech 3.0. Available at: http://combustion.berkeley.edu/gri-mech/version30/text30.html
Li, J., Zhao, Z., Kazakov, A., Chaos, M., Dryer, F., and Scire, J., 2007, “A Comprehensive Kinetic Mechanism for CO, CH2O, and CH3OH Combustion,” Int. J. Chem. Kinet., 39(3), pp. 109–136. [CrossRef]
Nikolaou, Z., Chen, J., and Swaminathan, N., 2013, “A 5-Step Reduced Mechanism for Combustion of CO/H2/H2O/CH4/CO2 Mixtures With Low Hydrogen/Methane and High H2O Content,” Combust. Flame, 160(1), pp. 56–75. [CrossRef]
Starik, A., Titova, N., Sharipov, A., and Kozlov, V., 2010, “Syngas Oxidation Mechanism,” Combust. Explos. Shock Waves, 46(5), pp. 491–506. [CrossRef]
Marzouk, O., and Huckaby, E., 2010, “A Comparative Study of Eight Finite-Rate Chemistry Kinetics for CO/H2 Combustion,” Eng. Appl. Comput. Fluid Mech., 4(3), pp. 331–356. [CrossRef]
Davis, S., Joshi, A., Wang, H., and Egolfopoulos, F., 2005, “An Optimized Kinetic Model of H2/CO Combustion,” Proc. Combust. Inst., 30(1), pp. 1283–1292. [CrossRef]
Frassoldati, A., Faravelli, T., and Ranzi, E., 2007, “The Ignition, Combustion and Flame Structure of Carbon Monoxide/Hydrogen Mixtures. Note 1: Detailed Kinetic Modeling of Syngas Combustion Also in Presence of Nitrogen Compounds,” Int. J. Hydrogen Energy, 32(15), pp. 3471–3485. [CrossRef]
Boivin, P., Jimenez, C., Sanchez, A., and Williams, F., 2011, “A Four-Step Reduced Mechanism for Syngas Combustion,” Combust. Flame, 158(6), pp. 1059–1063. [CrossRef]
Sun, H., Yang, S., Jomaas, G., and Law, C., 2007, “High-Pressure Laminar Flame Speeds and Kinetic Modeling of Carbon Monoxide/Hydrogen Combustion,” Proc. Combust. Inst., 31(1), pp. 439–446. [CrossRef]
Saxena, P., and Williams, F., 2006, “Testing a Small Detailed Chemical-Kinetic Mechanism for the Combustion of Hydrogen and Carbon Monoxide,” Combust. Flame, 145(1–2), pp. 316–323. [CrossRef]
Slavinskaya, N., Braun-Unkhoff, M., and Frank, P., 2008, “Reduced Reaction Mechanisms for Methane and Syngas Combustion in Gas Turbines,” ASME J. Eng. Gas Turbines Power, 130(2), p. 021504. [CrossRef]
Cuoci, A., Frassoldati, A., Faravelli, T., and Ranzi, E., 2009, “Accuracy and Flexibility of Simplified Kinetic Models for CFD Applications,” Combustion Colloquia, Universita'degli Studi di Napoli Federico II, pp. 26–28.
Rokni, E., Moghaddas, A., Askari, O., and Metghalchi, H., 2014, “Measurement of Laminar Burning Speeds and Investigation of Flame Stability of Acetylene (C2H2)/Air Mixtures,” ASME J. Energy Resour. Technol., 137(1), p. 012204. [CrossRef]
Nicolas, G., Janbozorgi, M., and Metghalchi, H., 2014, “Constrained-Equilibrium Modeling of Methane Oxidation in Air,” ASME J. Energy Resour. Technol., 136(3), p. 032205. [CrossRef]
Askari, O., Metghalchi, H., Hannani, S. K., Hemmati, H., and Ebrahimi, R., 2014, “Lean Partially Premixed Combustion Investigation of Methane Direct-Injection Under Different Characteristic Parameters,” ASME J. Energy Resour. Technol., 136(2), p. 022202. [CrossRef]
Moghaddas, A., Bennett, C., Eisazadeh-Far, K., and Metghalchi, H., 2012, “Measurement of Laminar Burning Speeds and Determination of Onset of Auto-Ignition of Jet-A/Air and Jet Propellant-8/Air Mixtures in a Constant Volume Spherical Chamber,” ASME J. Energy Resour. Technol., 134(2), p. 022205. [CrossRef]
Dam, B., Ardha, V., and Choudhuri, A., 2010, “Laminar Flame Velocity of Syngas Fuels,” ASME J. Energy Resour. Technol., 132(4), p. 044501. [CrossRef]
Natarajan, J., Kochar, Y., Lieuwen, T., and Seitzman, J., “Laminar Flame Speeds of H2/CO/O2/He Mixtures at Elevated Pressure and Preheat Temperature,” 2007 Technical Meeting, Eastern States Section of the Combustion Institute, University of Virginia, Charlottesville, VA, pp. 1–9.
Dong, C., Zhou, Q., Zhao, Q., Zhang, Y., Xu, T., and Hui, S., 2009, “Experimental Study on the Laminar Flame Speed of Hydrogen/Carbon Monoxide/Air Mixtures,” Fuel, 88(10), pp. 1858–1863. [CrossRef]
Driscoll, J. F., 2008, “Turbulent Premixed Combustion: Flamelet Structure and Its Effect on Turbulent Burning Velocities,” Prog. Energy Combust. Sci., 34(1), pp. 91–134. [CrossRef]
Yousefian, S., Ghafourian, A., and Darbandi, M., 2011, “Numerical Study of Syngas Premixed Flame Structure and Extinction,” Proc. Combust. Inst., Tehran, Iran. Available at: http://www.combustion-institute.it/proceedings/MCS-7/papers/RKC/RKC-15.pdf
Bouvet, N., Chauveau, C., Gokalp, I., and Halter, F., 2011, “Experimental Studies of the Fundamental Flame Speeds of Syngas (H2/CO)/Air Mixtures,” Proc. Combust. Inst., 33(1), pp. 913–920. [CrossRef]
McLean, I., Smith, D., and Taylor, S., 1994, “The Use of Carbon Monoxide/Hydrogen Burning Velocities to Examine the Rate of the CO Reaction,” Symp. (Int.) Combust., 25(1), pp. 749–757. [CrossRef]
Sung, C., and Law, C., 2008, “Fundamental Combustion Properties of H2/CO Mixtures: Ignition and Flame Propagation at Elevated Pressures,” Combust. Sci. Technol., 180(6), pp. 1097–1116. [CrossRef]
Bouvet, N., Lee, S.-Y., Gokalp, I., and Santoro, R., 2007, “Flame Speed Characteristics of Syngas (H2–CO) With Straight Burners for Laminar Premixed Flames,” Third European Combustion Meeting, pp. 1–6.
Yepes, H., and Amell, A., 2013, “Laminar Burning Velocity With Oxygen-Enriched Air of Syngas Produced From Biomass Gasification,” Int. J. Hydrogen Energy, 38(18), pp. 7519–7527. [CrossRef]
Natarajan, J., Lieuwen, T., and Seitzman, J., 2007, “Laminar Flame Speeds of H2/CO Mixtures: Effect of {CO2} Dilution, Preheat Temperature, and Pressure,” Combust. Flame, 151(1–2), pp. 104–119. [CrossRef]
Monteiro, E., and Rouboa, A., 2011, “Measurements of the Laminar Burning Velocities for Typical Syngas–Air Mixtures at Elevated Pressures,” ASME J. Energy Resour. Technol., 133(3), p. 031002. [CrossRef]
Fu, J., Tang, C., Jin, W., Thi, L., Huang, Z., and Zhang, Y., 2013, “Study on Laminar Flame Speed and Flame Structure of Syngas With Varied Compositions Using OH-PLIF and Spectrograph,” Int. J. Hydrogen Energy, 38(3), pp. 1636–1643. [CrossRef]
Sanusi, Y., Habib, M., and Mokheimer, E., 2014, “Experimental Study on the Effect of Hydrogen Enrichment of Methane on the Stability and Emission of Nonpremixed Swirl Stabilized Combustor,” ASME J. Energy Resour. Technol., 137(3), p. 032203. [CrossRef]
Iyer, V., Haynes, J., May, P., and Anand, A., 2005, “Evaluation of Emissions Performance of Existing Combustion Technologies for Syngas Combustion,” Vol. 2, International Gas Turbine Institute, ASME Paper No. GT2005-68513, pp. 353–365. [CrossRef]
Chun, K., Chung, H.-J., Chung, S., and Choi, J., 2011, “A Numerical Study on Extinction and NOx Formation in Nonpremixed Flames With Syngas Fuel,” J. Mech. Sci. Technol., 25(11), pp. 2943–2949. [CrossRef]
Giles, D., Som, S., and Aggarwal, S., 2006, “NOx Emission Characteristics of Counterflow Syngas Diffusion Flames With Airstream Dilution,” Fuel, 85(12–13), pp. 1729–1742. [CrossRef]
Ding, N., Arora, R., Norconk, M., and Lee, S.-Y., 2011, “Numerical Investigation of Diluent Influence on Flame Extinction Limits and Emission Characteristic of Lean-Premixed H2–CO (Syngas) Flames,” Int. J. Hydrogen Energy, 36(4), pp. 3222–3231. [CrossRef]
Rortveit, G., Hustad, J., Li, S.-C., and Williams, F., 2002, “Effects of Diluents on NOx Formation in Hydrogen Counterflow Flames,” Combust. Flame, 130(1–2), pp. 48–61. [CrossRef]
Release, 3.6, 2000, Premix: A Program for Modeling Steady, Laminar, One-Dimensional Premixed Flames.
Law, C., and Sung, C., 2000, “Structure, Aerodynamics, and Geometry of Premixed Flamelets,” Prog. Energy Combust. Sci., 26(4–6), pp. 459–505. [CrossRef]
Turns, S., 1996, An Introduction to Combustion: Concepts and Applications, Second ed., McGraw-Hill, New York.
Goodwin, D., 2009, “Cantera: An Object-Oriented Software Toolkit for Chemical Kinetics, Thermodynamics, and Transport Processes,” https://code.google.com/p/cantera/
Bunkute, B., and Moss, J., 2007, “Laminar Burning Velocities of Carbon Monoxide/Hydrogen–Air Mixtures at High Temperatures and Pressures,” Third European Combustion Meeting. Available at: http://combustion.org.uk/ECM_2007/ecm2007_papers/6-1.pdf
Hassan, M., Aung, K., and Faeth, G., 1997, “Properties of Laminar Premixed CO/H2/Air Flames at Various Pressures,” J. Propul. Power, 13(2), pp. 239–245. [CrossRef]
Burke, M., Qin, X., Ju, Y., and Dryer, F., 2007, “Measurements of Hydrogen Syngas Flame Speeds at Elevated Pressures,” The 5th U.S. Combustion Meeting, March 25–28, 2007, Vol. 25. Available at: http://www.princeton.edu/~combust/meetings/JSSCI%20UCSD/Burke_et_al_5th_JMUSSCI_paper_A16.pdf
Lee, H., Jiang, L., and Mohamad, A., 2014, “A Review on the Laminar Flame Speed and Ignition Delay Time of Syngas Mixtures,” Int. J. Hydrogen Energy, 39(2), pp. 1105–1121. [CrossRef]

Figures

Grahic Jump Location
Fig. 1

LFS of pure H2 and CO fuels under lean conditions predicted by GRI mechanism: Tu = 300 K and p = 1 atm

Grahic Jump Location
Fig. 2

Experimental (symbols) and predicted (lines) LFSs at varying equivalence ratio for (a) H2/CO = 5/95 (experimental from Ref. [25]) and (b) H2/CO = 50/50 (experimental from Ref. [43]): p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 3

Experimental (symbols) and predicted (lines) LFSs for varying syngas composition at (a) φ = 0.6 and (b) φ = 0.8. Experimental from Ref. [25]: p = 1 atm and Tu = 300 K.

Grahic Jump Location
Fig. 4

Predicted LFSs for varying operating pressure at (a) φ = 0.6 and (b) φ = 0.8. Reference mechanism: GRI Mech. 3.0. H2/CO = 50/50 and Tu = 300 K.

Grahic Jump Location
Fig. 5

Experimental (symbols) and predicted (lines) LFSs for varying preheat temperature at (a) φ = 0.6 and (b) φ = 0.9. Experimental from Ref. [30]: H2/CO = 50/50 and p = 1 atm.

Grahic Jump Location
Fig. 6

LFS average error between experimental and calculated values for all kinetic models. Varied parameters are calculated at fixed H2/CO = 50/50, p = 1 atm, and Tu = 300 K.

Grahic Jump Location
Fig. 7

LFT predictions of all kinetic models at varying equivalence ratio for (a) 5/95 and (b) 50/50 H2/CO syngas compositions: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 8

Laminar flame structure and temperature predictions by GRI model at varying conditions for (a) H2/CO = 5/95, φ = 0.5, (b) H2/CO = 50/50, φ = 0.5, and (c) H2/CO = 50/50, φ = 0.9: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 9

Flame temperature predictions by all kinetic models at varying conditions for (a) H2/CO = 5/95, φ = 0.5, (b) H2/CO = 50/50, φ = 0.5, and (c) H2/CO = 50/50, φ = 0.9: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 10

H2 profiles predicted by all kinetic models at varying conditions for (a) H2/CO = 5/95, φ = 0.5, (b) H2/CO = 50/50, φ = 0.5, and (c) H2/CO = 50/50, φ = 0.9: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 11

CO profiles predicted by all kinetic models at varying conditions for (a) H2/CO = 5/95, φ = 0.5, (b) H2/CO = 50/50, φ = 0.5, and (c) H2/CO = 50/50, φ = 0.9: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 12

OH profiles predicted by the detailed and reduced kinetic models at varying conditions for (a) H2/CO = 5/95, φ = 0.5, (b) H2/CO = 50/50, φ = 0.5, and (c) H2/CO = 50/50, φ = 0.9: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 13

NO predictions of detailed and reduced kinetic models at varying equivalence ratio for (a) 25/75, (b) 50/50, and (c) 75/25 H2/CO syngas compositions: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 14

NO predictions of detailed and reduced kinetic models for varying syngas composition at (a) φ = 0.5 and (b) φ = 0.9: p = 1 atm and Tu = 300 K

Grahic Jump Location
Fig. 15

NO predictions of detailed and reduced kinetic models for varying operating pressure at (a) φ = 0.5 and (b) φ = 0.9: H2/CO = 50/50 and Tu = 300 K

Grahic Jump Location
Fig. 16

NO predictions of detailed and reduced kinetic models for varying preheat temperature at (a) φ = 0.5 and (b) φ = 0.9: H2/CO = 50/50 and p = 1 atm

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