0
Research Papers: Fuel Combustion

Constrained-Equilibrium Modeling of Methane Oxidation in Air

[+] Author and Article Information
Ghassan Nicolas, Hameed Metghalchi

Department of Mechanical
and Industrial Engineering,
Northeastern University,
Boston, MA 02115

Mohammad Janbozorgi

Department of Aerospace
and Mechanical Engineering,
University of Southern California,
Los Angeles, CA 90089

1Present address: Schlumberger Well Production Services, Udhailiyah, KSA.

Contributed by the Advanced Energy Systems Division of ASME for publication in the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received January 8, 2014; final manuscript received May 7, 2014; published online May 29, 2014. Assoc. Editor: Mansour Zenouzi.

J. Energy Resour. Technol 136(3), 032205 (May 29, 2014) (7 pages) Paper No: JERT-14-1007; doi: 10.1115/1.4027692 History: Received January 08, 2014; Revised May 07, 2014

Rate-controlled constrained-equilibrium method has been further developed to model methane/air combustion. A set of constraints has been identified to predict the nonequilibrium evolution of the combustion process. The set predicts the ignition delay times of the corresponding detailed kinetic model to within 10% of accuracy over a wide range of initial temperatures (900 K–1200 K), initial pressures (1 atm–50 atm) and equivalence ratios (0.6–1.2). It also predicts the experimental shock tube ignition delay times favorably well. Direct integration of the rate equations for the constraint potentials has been employed. Once the values of the potentials are obtained, the concentration of all species can be calculated. The underlying detailed kinetic model involves 352 reactions among 60 H/O/N/C1-2 species, hence 60 rate equations, while the RCCE calculations involve 16 total constraints, thus 16 total rate equations. Nonetheless, the constrained-equilibrium concentrations of all 60 species are calculated at any time step subject to the 16 constraints.

FIGURES IN THIS ARTICLE
<>
Copyright © 2014 by ASME
Your Session has timed out. Please sign back in to continue.

References

Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K., 2002, “A Comprehensive Modeling Study of Iso-Octane Oxidation,” Combust. Flame, 129, pp. 253–280. [CrossRef]
Benson, S. W., 1952, “The Induction Period in Chain Reactions,” J. Chem. Phys., 20, pp. 1605–1612. [CrossRef]
Rein, M., 1992, “The Partial Equilibrium Approximation in Reacting Flows,” Phys. Fluids A, 4, pp. 873–886. [CrossRef]
Maas, U., and Pope, S. B., 1992, “Simplifying Chemical Kinetics: Intrinsic Low-Dimensional Manifolds in Composition Space,” Combust. Flame, 88, pp. 239–264. [CrossRef]
Lam, S. H., and Goussis, D. A., 1988, “Understanding Complex Chemical Kinetics With Computational Singular Perturbation,” Proc. Combust. Inst., 22, pp. 931–941. [CrossRef]
Oluwole, O., Bhattacharjee, B., Tolsma, J. E., and Green, W. H., 2006, “Rigorous Valid Ranges for Optimally Reduced Kinetic Models,” Combust. Flame, 146, pp. 348–365. [CrossRef]
Lu, T., and Law, C. K., 2006, “Linear Time Reduction of Large Kinetic Mechanisms With Directed Relation Graph: N-Heptane and Iso-Octane,” Combust. Flame, 144, pp. 24–36. [CrossRef]
Ren, Z., Pope, S. B., Vladimirsky, A., and Guckenheimer, J. M., 2006, “The ICE-PIC Method for the Dimension Reduction of Chemical Kinetics Coupled With Transport,” Chem. Phys., 124, p. 114111. [CrossRef]
Keck, J. C., and Gillespie, D., 1971, “Rate-Controlled Partial-Equilibrium Method for Treating Reacting Gas Mixtures,” Combust. Flame, 17, pp. 237–241. [CrossRef]
Hanna, M., and Karim, G. A., 1986, “The Combustion of Lean Mixtures of Methane and Air—A Kinetic Investigation,” ASME J. Energy Resour. Technol., 108(4), pp. 336–342. [CrossRef]
Karim, G. A., Lam, H. T., Petela, R., and Rowe, R., 1987, “Experimental and Analytical Investigation of the Convective Diffusion of Methane Into Air,” ASME J. Energy Resour. Technol., 109(4), pp. 230–234. [CrossRef]
Karim, G. A., and Hanafi, A. S., 1992, “An Analytical Examination of the Partial Oxidation of Rich Mixtures of Methane and Oxygen,” ASME J. Energy Resour. Technol., 114(2), pp. 352–357. [CrossRef]
Karim, G. A., Hanati, A. S., and Zhou, G., 1993, “A Kinetic Investigation of the Oxidation of Low Heating Value Fuel Mixtures of Methane and Diluents,” ASME J. Energy Resour. Technol., 115(4), pp. 301–306. [CrossRef]
Wierzba, I., and Karim, G. A., 1990, “A Predictive Approach for the Flammability Limits of Methane-Nitrogen Mixtures,” ASME J. Energy Resour. Technol., 112(4), pp. 251–253. [CrossRef]
Bishnu, P., Hamiroune, D., and Metghalchi, M., 2001, “Development of Constrained-Equilibrium Codes and Their Applications in Non-Equilibrium Thermodynamics,” ASME J. Energy Resour. Technol., 123(3), pp. 214–220. [CrossRef]
Petzold, L., 1982, “Differential/Algebraic Equations Are Not ODEs,” SIAM J. Sci. Stat. Comput., 3 pp. 367–384. [CrossRef]
Keck, J. C., 1990, “Rate-Controlled Constrained-Equilibrium Theory of Chemical Reactions in Complex Systems,” Prog. Energy Combust. Sci., 16, pp. 125–154. [CrossRef]
Ugarte, S., Gao, Y., and Methgalchi, H., 2010, “Application of the Maximum Entropy Principle in the Analysis of a Non-Equilibrium Chemically Reacting Mixture,” Int. J. Thermodyn., 8(1), pp. 43–53.
Janbozorgi, M., and Metghalchi, H., 2009, “Rate-Controlled Constrained-Equilibrium Theory Applied to Expansion of Combustion Products in the Power Stroke of an Internal Combustion Engine,” Int. J. Thermodyn., 12(1), pp. 44–50.
Beretta, G. P., Keck, J. C., Janbozorgi, M., and Metghalchi, H., 2012, “The Rate-Controlled Constrained-Equilibrium Approach to Far-From-Local Equilibrium Thermodynamics,” Entropy, 14(2), pp. 92–130. [CrossRef]
Janbozorgi, M., and Metghalchi, H., 2012, “Rate-Controlled Constrained-Equilibrium (RCCE) Modeling of Expansion of Combustion Products in a Supersonic Nozzle,” AIAA J. Propulsion Power, 28(4), pp. 677–684.. [CrossRef]
Janbozorgi, M., Ugarte, S., Metghalchi, M., and Keck, J. C., 2009, “Combustion Modeling of Mono-Hydrocarbon Fuels Using the Rate-Controlled Constrained-Equilibrium Method,” Combust. Flame, 156, pp. 1871–1885. [CrossRef]
Smith, G. P., Golden, D. M., Frenklach, M., Moriarty, N. W., Eiteneer, B., Goldenberg, M., Bowman, C. T., Hanson, R. K., Song, S., Gardiner, W. C., Jr., Lissianski, V. V., and Qin, Z., available at http://www.me.berkeley.edu/gri-mech/version30/text30.html
Tsang, W., and Hampson, R. F., 1986, “Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds,” J. Phys. Chem. Ref. Data, 15, pp. 1087–1193. [CrossRef]
Petersen, E. L., Hall, J. M., Smith, S. D., de Vries, J., Amadio, A. R., and Crofton, M. W., 2007, “Ignition of Lean Methane-Based Fuel Blends at Gas Turbine Pressures,” ASME J. Eng. Gas Turbines Power, 129, pp. 937–944. [CrossRef]
Huang, J., Hill, P. G., Bushe, W. K., and Munshi, S. R., 2004, “Shock-Tube Study of Methane Ignition Under Engine-Relevant Conditions: Experiments and Modeling,” Combust. Flame, 136, pp. 25–42. [CrossRef]

Figures

Grahic Jump Location
Fig. 1

RCCE reaction flow diagram for CH4/air mixtures

Grahic Jump Location
Fig. 2

The effects of adding constraints one at a time on the accuracy of RCCE predictions

Grahic Jump Location
Fig. 3

Comparison between RCCE (symbols) and DKM (solid lines) predictions of the species concentrations at an Ti = 900 K, pi = 50 atm, and Phi = 0.7

Grahic Jump Location
Fig. 4

Adding comparison between RCCE (symbols) and DKM (solid lines) predictions of the species concentrations at an Ti = 900 K, pi = 30 atm, and Phi = 1.2

Grahic Jump Location
Fig. 5

Comparison of RCCE (dashed lines) and DKM (solid lines) predictions of temperature profiles for different initial pressures at the initial temperature of 900 K and the stoichiometric ratio of 0.7

Grahic Jump Location
Fig. 6

Comparison of RCCE (dashed lines) and DKM (solid lines) predictions of temperature profiles for different initial temperature at the initial pressure of 50 atm and the stoichiometric ratio of 0.7

Grahic Jump Location
Fig. 7

Comparison of RCCE (dashed lines) and DKM (solid lines) predictions of temperature profiles for different stoichiometric ratios at the initial pressure of 50 atm and the initial temperature of 900 K

Grahic Jump Location
Fig. 8

Comparison between the ignition delay time predictions of RCCE and shock tube experiments at P = 0.72 atm [25]

Grahic Jump Location
Fig. 9

Comparison between the ignition delay time predictions of RCCE and shock tube experiments at pi = 16 atm [26]

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