Uncertainty driven theoretical kinetics studies for CH3OH ignition: HO2 + CH3OH and O2 + CH3OH

Proceedings of the Combustion Institute

Volumn 33, Issue 1, 2011, Pages 351-357

  Klippenstein, Stephen J ^a   Harding, Lawrence B ^a   Davis, Michael J ^a   Tomlin, Alison S ^b   Skodje, Rex T ^c  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF LEEDS   (United Kingdom)

^c UNIVERSITY OF COLORADO   (United States)

Author keywords

Ab initio; CH3OH; CH3OH + HO2; CH3OH + O2; Transition state theory

Indexed keywords

AB INITIO; CH3OH; CH3OH + HO2; CH3OH + O2; TRANSITION STATE THEORIES;

FORECASTING; IGNITION; ITERATIVE METHODS; METHANOL; RATE CONSTANTS; REACTION KINETICS;

UNCERTAINTY ANALYSIS;

EID: 78650892932     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.proci.2010.05.066     Document Type: Article

References (37)

1. G. Mittal, C.J. Sung, M. Fairweather, A.S. Tomlin, J.F. Griffiths, and K.J. Hughes Proc. Comb. Inst. 31 2007 419 427
2. X. You, H. Wang, E. Goos, C.-J. Sung, and S.J. Klippenstein, J. Phys. Chem. A 111 2007 4031 4042
3. J. Li, Z. Zhao, A. Kazakov, M. Chaos, and F.L. Dryer Int. J. Chem. Kinet. 39 2007 109 136
4. T.J. Held, and F.L. Dryer Int. J. Chem. Kinet. 30 1998 805 830
5. M.J. Davis, R.T. Skodje, A.S. Tomlin, in preparation.
6. R.T. Skodje, A.S. Tomlin, S.J. Klippenstein, L.B. Harding, M.J. Davis, J. Phys. Chem. A (2010), doi:10.1021/jp1047002.
7. D.L. Baulch, C.J. Cobos, and R.A. Cox Chem. Ref. Data 21 1992 411 734
8. D.L. Baulch, C.J. Cobos, and R.A. Cox J. Phys. Chem. Ref. Data 23 1994 847 1033
9. W. Tsang, and W.F. Hampson J. Phys. Chem. Ref. Data 15 1986 1087 1279
10. W. Tsang J. Phys. Chem. Ref. Data 16 1987 471 508
11. A. Saltelli, M. Ratto, and T. Andres Global Sensitivity Analysis,The Primer 2008 John Wiley
12. I.M. Sobol' Math Model Comput. Ex. 1 1993 407
13. H. Rabitz, O.F. Alis, J. Shorter, and K. Shim Comput. Phys. Commun. 117 1999 11
14. T. Ziehn, and A.S. Tomlin Environ. Model. Soft. 24 2009 775
15. K. Andersson, P.-A. Malmqvist, and B.O. Roos J. Chem. Phys. 96 1992 1218
16. H.-J. Werner Mol. Phys. 89 1996 645
17. P. Celani, and H.-J. Werner J. Chem. Phys. 112 2000 5546
18. R.A. Kendall, T.H. Dunning Jr., and R.J. Harrison J. Chem. Phys. 96 1992 6796
19. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
20. J.M.L. Martin, and O. Uzan Chem. Phys. Lett. 282 1998 16
21. H.-J. Werner, P.J. Knowles, R. Lindh, et al., MOLPRO, version 2008.1, a package of ab initio programs, see http://www.molpro.ne.
22. D.G. Truhlar, B.C. Garrett, and S.J. Klippenstein J. Phys. Chem. 31 1996 12771 12800
23. A.L.L. East, and L. Radom J. Chem. Phys. 106 1997 6655 6674
24. B. Ruscic, private communication, ATcT results based on the Core (Argonne) Thermochemical Network ver. 1.078 (2009).
25. S.J. Klippenstein J. Chem. Phys. 96 1992 367 371
26. L.B. Harding, Y. Georgievskii, and S.J. Klippenstein J. Phys. Chem. A 109 2005 4646 4656
27. I.Gy. Zsely, J. Zador, and T. Turanyi Proc. Comb. Inst. 30 2005 1273 1281
28. M. Cathonnet, J.C. Boetnner, and H. James J. Chim. Phys. 79 1982 475 478
29. C.L. Rasmussen, K.H. Wassard, K. Dam-Johansen, and P. Glarborg Int. J. Chem. Kinet. 40 2008 423 441
30. J.A. Miller, private communication.
31. H.-H. Carstensen, A.M. Dean, and O. Deutschmann Proc. Comb. Inst. 31 2007 149 157
32. H.-H. Carstensen, and A.M. Dean Proc. Comb. Inst. 30 2005 995 1003
33. J. Aguilera-Iparraguirre, H.J. Curran, W. Klopper, and J.M. Simmie J. Phys.Chem. A 112 2008 7047 7054
34. N.K. Srinivasan, J.V. Michael, L.B. Harding, and S.J. Klippenstein Comb. Flame 149 2007 104 111
35. S.E. Wheeler, K.A. Robertson, W.D. Allen, H.F. Schaefer, Y.J. Bombie, and J.F. Stanton J. Phys. Chem. A 111 2007 3819 3830
36. H. Hippler, J. Troe, and J. Willner J. Chem. Phys. 93 1990 1755
37. S.R. Sellevag, Y. Georgievskii, and J.A. Miller J. Phys. Chem. A 133 2009 4457 4467