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A Brief History

Table of contents

  1. Quick Overview
  2. References

Quick Overview

There is a long history of combustion reaction model development by the combustion chemistry community. The pioneering work dates back to 1960s, when Dixon-Lewis solved the flame profile and laminar burning velocity of H2/air using detailed chemistry1$^{,}$2. From 1960’s to 1990’s, various reaction models were proposed to reproduce a wide range of shock tube, flame and other experiments. The efforts covered both global combustion responses (laminar flame speed and ignition delay time) and detailed time-histories of species and combustion byproducts including nitrogen oxides (NOx), polycyclic aromatic hydrocarbons (PAHs) and soot (see, e.g., 3$^{,}$4$^{,}$5$^{,}$6$^{,}$7$^{,}$8$^{,}$9.)

In the 1990’s, a reaction model for combustion of natural gas was developed as the result of a decade-long collaboration among several institutions (known as the GRI Mech 10$^{,}$11 effort). This much-celebrated effort presented unique advance in the development of reaction models: it used advanced laser diagnostics and reaction rate theories along with systematic, globally constrained optimization to derive a predictive reaction model. The approach ensures the physical soundness of the rate parameters based on the best kinetic knowledge at the time, and at the same time, the predictive capability of the reaction model against a wide set of combustion target data.

Over the past two decades, much progress has been made in fundamental reaction kinetics. In particular, shock tube/laser diagnostics techniques have been advanced to an extent that rate coefficients of some key combustion reactions can be measured within an accuracy of $\pm 20$% 12; and the application of ab initio electronic structure calculations and reaction rate theories allow rate coefficients of many reactions to be calculated with chemical accuracy 13$^{,}$14$^{,}$15. In the meantime, massive amounts of experimental data have been reported and many of the reaction rate coefficients need to be updated. Notably, multiple efforts have been made that investigated the reaction kinetics of H2/CO for a wide range of thermodynamic conditions 16$^{,}$17$^{,}$18$^{,}$19$^{,}$20; In 2007, USC Mech Version II 21, a high-temperature reaction model for combustion of H2, CO and C1-4 hydrocarbon compounds, was developed and validated against selected experiments up to C3 combustion; From 2013 to 2018, Prof. Henry Curran of National University of Ireland Galway led the effort on Aramco Mech 1.3 22, 2.0 23 and 3.0 24 for small hydrocarbon compounds.

In 2016, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1) 25 was released. FFCM-1 consists of 38 C0-2 species and 291 reactions, and was optimized against combustion targets of H2, H2O2, CO, CH2O, CH4, and a limited set of C2H6 data. A unique aspect of the FFCM-1 effort is its comprehensive uncertainty quantification (UQ) analysis and uncertainty minimization (UM) was recognized 26$^{,}$27. With a set of fundamental combustion targets over a range of thermodynamic conditions and phenomena, the Bayes theorem was applied to establish the covariance matrix among rate parameters and reduce the model prediction uncertainties. Using both the trial and optimized FFCM-1, the remaining uncertainty and unresolved issues in the reaction rate coefficients and fundamental combustion data were explored to direct future research.

The primary objective for the current work is to extend the FFCM-1 effort to all C0-4 foundational fuels, and apply the resulting FFCM-2 to model real fuel combustion.

References

  1. Dixon-Lewis, G. N. (1967). Flame structure and flame reaction kinetics-I. Solution of conservation equations and application to rich hydrogen-oxygen flames. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 298(1455), 495-513. ↩

  2. Dixon-Lewis, G. (1970). Flame structure and flame reaction kinetics-V. Investigation of reaction mechanism in a rich hydrogen+ nitrogen+ oxygen flame by solution of conservation equations. Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences, 317(1529), 235-263. ↩

  3. Warnatz, J. (1981, January). The structure of laminar alkane-, alkene-, and acetylene flames. In Symposium (International) on Combustion (Vol. 18, No. 1, pp. 369-384). Elsevier. ↩

  4. Warnatz, J. (1983). The mechanism of high temperature combustion of propane and butane. Combustion Science and Technology, 34(1-6), 177-200. ↩

  5. Westbrook CK, Dryer FL. Chemical kinetic modeling of hydrocarbon combustion. Prog Energy Combust Sci. 1984;10:1-57. ↩

  6. Westbrook CK, PITZ WJ. A comprehensive chemical kinetic reaction mechanism for oxidation and pyrolysis of propane and propene. Combust Sci Technol. 1984;37:117-52. ↩

  7. Miller JA, Bowman CT. Mechanism and modeling of nitrogen chemistry in combustion. Prog Energy Combust Sci. 1989;15:287-338. ↩

  8. Frenklach M, Wang H. Detailed modeling of soot particle nucleation and growth. Symp (Int) Combust. 1991;23:1559-66. ↩

  9. Wang H, Frenklach M. A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames. Combust Flame. 1997;110:173-221. ↩

  10. Smith GP, Golden DM, Frenklach M, Moriarty NW, Eiteneer B, Goldenberg M, Bowman CT, Hanson RK, Song S, Gardiner Jr WC. GRI-Mech 3.0. http://www.me.berkeley.edu/gri_mech. 1999. ↩

  11. Frenklach M, Wang H, Yu C, Goldenberg M, Bowman C, Hanson R, Davidson D, Chang E, Smith G, Golden D. GRI-Mech-1.2, An Optimized Detailed Chemical Reaction Mechanism for Methane Combustion. Gas Research Institute. 1995. ↩

  12. Lam, K. Y., Davidson, D. F., & Hanson, R. K. (2013). A shock tube study of H2 + OH -> H2O + H using OH laser absorption. International Journal of Chemical Kinetics, 45(6), 363-373. ↩

  13. Miller JA, Pilling MJ, Troe J. Unravelling combustion mechanisms through a quantitative understanding of elementary reactions. Proc Combust Inst. 2005;30:43-88. ↩

  14. Miller JA, Klippenstein SJ. Master equation methods in gas phase chemical kinetics. J Phys Chem A. 2006;110:10528-44. ↩

  15. Fernández-Ramos A, Miller JA, Klippenstein SJ, Truhlar DG. Modeling the kinetics of bimolecular reactions. Chem Rev. 2006;106:4518-84. ↩

  16. Ó Conaire M, Curran HJ, Simmie JM, Pitz WJ, Westbrook CK. A comprehensive modeling study of hydrogen oxidation. Int J Chem Kinet. 2004;36:603-22. ↩

  17. Li J, Zhao Z, Kazakov A, Dryer FL. An updated comprehensive kinetic model of hydrogen combustion. Int J Chem Kinet. 2004;36:566-75. ↩

  18. Saxena P, Williams FA. Testing a small detailed chemical-kinetic mechanism for the combustion of hydrogen and carbon monoxide. Combust Flame. 2006;145:316-23. ↩

  19. Sun H, Yang S, Jomaas G, Law C. High-pressure laminar flame speeds and kinetic modeling of carbon monoxide/hydrogen combustion. Proc Combust Inst. 2007;31:439-46. ↩

  20. Konnov AA. Remaining uncertainties in the kinetic mechanism of hydrogen combustion. Combust Flame. 2008;152:507-28. ↩

  21. Wang, H., You, X., Joshi, A. V., Davis, S. G., Laskin, A., Egolfopoulos, F., & Law, C. K. (2007). USC Mech Version II. High-temperature combustion reaction model of H2/CO/C1-C4 compounds. URL: http://ignis.usc.edu/USC_Mech_II.htm. ↩

  22. Metcalfe, W. K., Burke, S. M., Ahmed, S. S., & Curran, H. J. (2013). A hierarchical and comparative kinetic modeling study of C1−C2 hydrocarbon and oxygenated fuels. International Journal of Chemical Kinetics, 45(10), 638-675. ↩

  23. Zhou, C. W., Li, Y., O’Connor, E., Somers, K. P., Thion, S., Keesee, C., Mathieu, O., Petersen, E. L., DeVerter, T. A., Oehlschlaeger, M. A., Kukkadapu, G., Sung, C. J., Alrefae, M., Khaled, F., Farooq, A., Dirrenberger, P., Glaude, P. A., Battin-Leclerc, F., Santner, J., Ju, Y., Held, T., Haas, F. M., Dryer, F. L. & Curran, H. J. (2016). A comprehensive experimental and modeling study of isobutene oxidation. Combustion and Flame, 167, 353-379. ↩

  24. Zhou, C. W., Li, Y., Burke, U., Banyon, C., Somers, K. P, Ding, S., Khan, S., Hargis, J. W, Sikes, T., Mathieu, O., Petersen, E. L, AlAbbad, M., Farooq, A., Pan, Y., Zhang, Y., Huang, Z., Lopez, J., Loparo, Z., Vasu, S. S & Curran, H. J (2018). An experimental and chemical kinetic modeling study of 1, 3-butadiene combustion: Ignition delay time and laminar flame speed measurements. Combustion and Flame, 197, 423-438. ↩

  25. G.P. Smith, Y. Tao, and H. Wang, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1), http://nanoenergy.stanford.edu/ffcm1, 2016. ↩

  26. Sheen, D. A., You, X., Wang, H., & Løvås, T. (2009). Spectral uncertainty quantification, propagation and optimization of a detailed kinetic model for ethylene combustion. Proceedings of the Combustion Institute, 32(1), 535-542. ↩

  27. Wang, H., & Sheen, D. A. (2015). Combustion kinetic model uncertainty quantification, propagation and minimization. Progress in Energy and Combustion Science, 47, 1-31. ↩

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