Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems

Combustion and Flame

Volumn 162, Issue 5, 2015, Pages 2059-2076

  Nagy, Tibor ^a,b   Valkó, Éva ^a,c   Sedyó, Inez ^a   Zsély, István Gy ^a   Pilling, Michael J ^d   Turányi, Tamás ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^c ELTE Eötvös Loránd University Pázmány   (Hungary)

^d UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

Arrhenius parameters; Collision efficiencies; Elementary reactions; Mechanism optimization; Uncertainty analysis; Uncertainty quantification

Indexed keywords

COMBUSTION; COVARIANCE MATRIX; FUEL SYSTEMS; MATRIX ALGEBRA; NORMAL DISTRIBUTION; PARAMETER ESTIMATION; PROBABILITY DISTRIBUTIONS; SYNTHESIS GAS; TEMPERATURE;

ARRHENIUS PARAMETERS; COLLISION EFFICIENCY; ELEMENTARY REACTION; MECHANISM OPTIMIZATION; UNCERTAINTY QUANTIFICATIONS;

UNCERTAINTY ANALYSIS;

EID: 84939968350     PISSN: 00102180     EISSN: 15562921     Source Type: Journal    
DOI: 10.1016/j.combustflame.2015.01.005     Document Type: Article

References (70)

1. J.A. Manion, R.E. Huie, R.D. Levin, D.R. Burgess Jr., V.L. Orkin, W. Tsang, W.S. McGivern, J.W. Hudgens, V.D. Knyazev, D.B. Atkinson, E. Chai, A.M. Tereza, C.-Y. Lin, T.C. Allison, W.G. Mallard, F. Westley, J.T. Herron, R. F. Hampson, D.H. Frizzell NIST Chemical Kinetics Database, NIST Standard Reference Database 17, Version 7.0 (Web Version), Release 1.6.7, Data Version 2013.03, National Institute of Standards and Technology, Gaithersburg, Maryland, 20899-8320. http://kinetics.nist.gov.
2. Warnatz J. Combustion Chemistry 1984, 197-361. Springer, New York. W.C. Gardiner (Ed.).
3. Tsang W., Hampson R.F. J. Phys. Chem. Ref. Data 1986, 15:1087-1279.
4. Tsang W. J. Phys. Chem. Ref. Data 1991, 20:221-273.
5. Tsang W., Herron J.T. J. Phys. Chem. Ref. Data 1991, 20:609-663.
6. Baulch D.L., Cobos C.J., Cox R.A., Esser C., Frank P., Just T., Kerr J.A., Pilling M.J., Troe J., Walker R.W., Warnatz J. J. Phys. Chem. Ref. Data 1992, 21:411-734.
7. Baulch D.L., Cobos C.J., Cox R.A., Frank J.H., Hayman G., Just T.H., Kerr J.A., Murrels T., Pilling M.J., Troe J., Walker B.F., Warnatz J. Combust. Flame 1994, 98:59-79.
8. Baulch D.L., Bowman C.T., Cobos C.J., Cox R.A., Just T., Kerr J.A., Pilling M.J., Stocker D., Troe J., Tsang W., Walker R.W., Warnatz J. J. Phys. Chem. Ref. Data 2005, 34:757-1397.
9. Konnov A.A. Combust. Flame 2008, 152:507-528.
10. Nagy T., Turányi T. Int. J. Chem. Kinet. 2011, 43:359-378.
11. Nagy T., Turányi T. Reliab. Eng. Syst. Saf. 2012, 107:29-34.
12. G. Smith, D. Golden, M. Frenklach, N. Moriary, B. Eiteneer, M. Goldenberg, C. Bowman, R. Hanson, S. Song, W. Gardiner, V. lissianski, Z. Qin, GRI-Mech 3.0. http://www.me.berkeley.edu/gri_mech/.
13. You X.Q., Russi T., Packard A., Frenklach M. Proc. Combust. Inst. 2011, 33:509-516.
14. You X.Q., Packard A., Frenklach M. Int. J. Chem. Kinet. 2012, 44:101-116.
15. Davis S., Joshi A., Wang H., Egolfopoulos F. Proc. Combust. Inst. 2005, 30:1283-1292.
16. Sheen D.A., You X., Wang H., Løvås T. Proc. Combust. Inst. 2009, 32:535-542.
17. Sheen D.A., Wang H. Combust. Flame 2011, 158:645-656.
18. Sheen D.A., Wang H. Combust. Flame 2011, 158:2358-2374.
19. Turányi T., Nagy T., Zsély I.G., Cserháti M., Varga T., Szabó B.T., Sedyó I., Kiss P.T., Zempléni A. C.H.J. Int. J. Chem. Kinet. 2012, 44:284-302.
20. Zsély I.G., Varga T., Nagy T., Cserháti M., Turányi T., Peukert S., Braun-Unkhoff M., Naumann C., Riedel U. Energy 2012, 43:85-93.
21. Varga T., Zsély I.G., Turányi T., Bentz T., Olzmann M. Int. J. Chem. Kinet. 2014, 46:295-304.
22. Varga T., Nagy T., Olm C., Zsély I.G., Pálvölgyi R., Valkó É., Vincze G., Cserháti M., Curran H.J., Turányi T. Proc. Combust. Inst. 2015, 35:589-596.
23. Sheen D.A., Rosado-Reyes C.M., Tsang W. Proc. Combust. Inst. 2013, 34:527-536.
24. Tomlin A.S. Proc. Combust. Inst. 2013, 34:159-176.
25. Brown M.J., Smith D.B., Taylor S.C. Combust. Flame 1999, 117:652-656.
26. Turányi T., Zalotai L., Dóbé S., Bérces T. Phys. Chem. Chem. Phys. 2002, 4:2568-2578.
27. Zsély I.G., Zádor J., Turányi T. Proc. Combust. Inst. 2005, 30:1273-1281.
28. Zádor J., Zsély I.G., Turányi T., Ratto M., Tarantola S., Saltelli A. J. Phys. Chem. A 2005, 109:9795-9807.
29. Zádor J., Zsély I.G., Turányi T. Reliab. Eng. Syst. Saf. 2006, 91:1232-1240.
30. Zsély I.G., Zádor J., Turányi T. Int. J. Chem. Kinet. 2008, 40:754-768.
31. Tomlin A.S. Reliab. Eng. Syst. Saf. 2006, 91:1219-1231.
32. Ziehn T., Tomlin A.S. Int. J. Chem. Kinet. 2008, 40:742-753.
33. Cord M., Sirjean B., Fournet R., Tomlin A., Ruiz-Lopez M., Battin-Leclerc F. J. Phys. Chem. A 2012, 116(24):6142-6158.
34. Hébrard É., Tomlin A.S., Bounaceur R., Battin-Leclerc F. Proc. Combust. Inst. 2015, 35:607-616.
35. International vocabulary of metrology - basic and general concepts and associated terms (VIM), JCGM 200, 2008. http://www.bipm.org/.
36. Pilling M.J., Seakins P.W. Reaction Kinetics 1995, Oxford University Press, Oxford.
37. Turányi T., Tomlin A.S. Analysis of Kinetic Reaction Mechanisms 2014, Springer.
38. Ruscic B., Pinzon R.E., Morton M.L., von Laszevski G., Bittner S.J., Nijsure S.G., Amin K.A., Minkoff M., Wagner A.F. J. Phys. Chem. A 2004, 108:9979-9997.
39. Ruscic B. Int. J. Quantum Chem. 2014, 10.1002/qua.24605.
40. Császár A.G., Furtenbacher T. Chem. Eur. J. 2010, 16:4826-4835.
41. http://respecth.hu/.
42. K. Schittkowski, EASY-FIT Express, Version 1.0, 2009. http://num.math.uni-bayreuth.de/~kschittkowski/easy_fitx.htm.
43. Nelder J.A., Mead R. Comput. J. 1965, 7:308-313.
44. Olm C., Zsély I.G., Pálvölgyi R., Varga T., Nagy T., Curran H.J., Turányi T. Combust. Flame 2014, 161:2219-2234.
45. C. Olm, I.G. Zsély, T. Varga, H.J. Curran, T. Turányi, Combust. Flame 162 (2015) 1793-1812.
46. M. Frenklach, PrIMe Database. http://www.primekinetics.org/.
47. Kéromnès A., Metcalfe W.K., Heufer K., Donohoe N., Das A., Sung C.J., Herzler J., Naumann C., Griebel P., Mathieu O., Krejci M.C., Petersen E.L., Pitz W.J., Curran H.J. Combust. Flame 2013, 160:995-1011.
48. Conaire M.Ó., Curran H.J., Simmie J.M., Pitz W.J., Westbrook C.K. Int. J. Chem. Kinet. 2004, 36:603-622.
49. Hong Z., Davidson D., Hanson R. Combust. Flame 2011, 158:633-644.
50. Burke M., Chaos M., Ju Y., Dryer F.L., Klippenstein S. Int. J. Chem. Kinet. 2012, 44:444-474.
51. Mueller M.A., Kim T.J., Yetter R.A., Dryer F.L. Int. J. Chem. Kinet. 1999, 31:113-125.
52. Li J., Zhao Z., Kazakov A., Chaos M., Dryer F.L., Scire J.J.J. Int. J. Chem. Kinet. 2007, 39:109-136.
53. Sun H., Yang S.I., Jomaas G., Law C.K. Proc. Combust. Inst. 2007, 31:439-446.
54. T. Turányi, Mechmod v. 1.4: Program for the Transformation of Kinetic Mechanisms. http://respecth.hu/.
55. Hong Z., Cook R.D., Davidson D.F., Hanson R.K. J. Phys. Chem. A 2010, 114:5718.
56. Burke M.P., Klippenstein S.J., Harding L.B. Proc. Combust. Inst. 2013, 34:547-555.
57. Hong Z., Lam K.Y., Sur R., Wang S., Davidson D.F., Hanson R.K. Proc. Combust. Inst. 2013, 34:565-571.
58. Hippler H., Neunaber H., Troe J. J. Chem. Phys. 1995, 103:3510-3516.
59. Kappel C., Luther K., Troe J. PCCP 2002, 4:4392-4398.
60. Westbrook C.K. Proc. Combust. Inst. 2000, 28:1563-1577.
61. Troe J. Combust. Flame 2011, 158:594-601.
62. Srinivasan N.K., Michael J.V. Int. J. Chem. Kinet. 2006, 38:211-219.
63. Li J., Zhao Z., Kazakov A., Chaos M., Dryer F.L., Scire J.J. Int. J. Chem. Kinet. 2007, 39:109-136.
64. Mueller M.A., Yetter R.A., Dryer F.L. Int. J. Chem. Kinet. 1999, 31:705-724.
65. Javoy S., Naudet V., Abid S., Paillard C.E. Exp. Thermal Fluid Sci. 2003, 27:371-377.
66. Hong Z., Cook R.D., Davidson D.F., Hanson R.K. J. Phys. Chem. A 2010, 114:5718-5727.
67. Hong Z., Davidson D.F., Hanson R.K. Combust. Flame 2011, 158:633-644.
68. Timonen R.S., Ratajczak E., Gutman D. J. Phys. Chem. 1988, 92:651-655.
69. Mittal G., Sung C.J., Fairweather M., Tomlin A.S., Griffiths J.F., Hughes K.J. Proc. Combust. Inst. 2007, 31:419-427.
70. You X.Q., Wang H., Goos E., Sung C.J., Klippenstein S.J. J. Phys. Chem. A 2007, 111:4031-4042.