Accurate transport properties for H-CO and H-CO2

Journal of Chemical Physics

Volumn 143, Issue 5, 2015, Pages

  Dagdigian, Paul J ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARBON DIOXIDE; COMBUSTION; NUMERICAL METHODS; POTENTIAL ENERGY; TRANSPORT PROPERTIES;

COMBUSTION SIMULATIONS; CONVENTIONAL APPROACH; COUPLED-CLUSTER METHODS; EQUILIBRIUM GEOMETRIES; HYDROCARBON COMBUSTION; METHANE-AIR FLAMES; QUANTUM SCATTERING; TRIPLE EXCITATION;

QUANTUM CHEMISTRY;

EID: 84938512512     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4927711     Document Type: Article

References (54)

1. M. D. Smooke, Proc. Combust. Inst. 34, 65 (2013). 10.1016/j.proci.2012.09.005
2. C. K. Westbrook and F. L. Dryer, Prog. Energy Combust. Sci. 10, 1 (1984). 10.1016/0360-1285(84)90118-7
3. J. A. Miller and C. T. Bowman, Prog. Energy Combust. Sci. 15, 287 (1989). 10.1016/0360-1285(89)90017-8
4. J. A. Miller, M. J. Pilling, and J. Troe, Annu. Rev. Phys. Chem. 41, 345 (1990). 10.1146/annurev.pc.41.100190.002021
5. M. P. Burke, M. Chaos, Y. Ju, F. L. Dryer, and S. J. Klippenstein, Int. J. Chem. Kinet. 44, 444 (2012). 10.1002/kin.20603
6. N. J. Brown, L. A. J. Bastien, and P. N. Price, Prog. Energy Combust. Sci. 37, 565 (2011). 10.1016/j.pecs.2010.12.001
7. L. A. J. Bastien, P. N. Price, and N. J. Brown, Int. J. Chem. Kinet. 42, 713 (2010). 10.1002/kin.20521
8. E. Jasper, A. W. Kamarchik, J. A. Miller, and S. J. Klippenstein, J. Chem. Phys. 141, 124313 (2014). 10.1063/1.4896368
9. K. Chae, P. Elvati, and A. Violi, J. Phys. Chem. A 115, 500 (2011). 10.1021/jp109042q
10. K. Chae and A. Violi, J. Chem. Phys. 134, 044537 (2011). 10.1063/1.3512918
11. J. R. Stallcop, H. Partridge, S. P. Walsh, and E. Levin, J. Chem. Phys. 97, 3431 (1992). 10.1063/1.463956
12. J. R. Stallcop, H. Partridge, and E. Levin, Chem. Phys. Lett. 254, 25 (1996). 10.1016/0009-2614(96)00285-0
13. J. R. Stallcop, H. Partridge, and E. Levin, Phys. Rev. A 53, 766 (1996). 10.1103/PhysRevA.53.766
14. J. R. Stallcop, E. Levin, and H. Partridge, J. Thermophys. Heat Transfer 12, 514 (1998). 10.2514/2.6370
15. J. R. Stallcop, H. Partridge, and E. Levin, Phys. Rev. A 62, 062709 (2000). 10.1103/PhysRevA.62.062709
16. J. R. Stallcop, H. Partridge, A. Pradhan, and E. Levin, J. Thermophys. Heat Transfer 14, 480 (2000). 10.2514/2.6570
17. P. Middha, B. H. Yang, and H. Wang, Proc. Combust. Inst. 29, 1361 (2002). 10.1016/S1540-7489(02)80167-5
18. P. Middha and H. Wang, Combust. Theory Model. 9, 353 (2005). 10.1080/13647830500098431
19. A. S. Dickinson, A. Ern, and V. Vesovic, Mol. Phys. 103, 1985 (2005). 10.1080/00207210500114133
20. P. J. Dagdigian and M. H. Alexander, J. Chem. Phys. 137, 094306 (2012). 10.1063/1.4748141
21. P. J. Dagdigian and M. H. Alexander, J. Chem. Phys. 138, 164305 (2013). 10.1063/1.4801789
22. P. J. Dagdigian and M. H. Alexander, J. Chem. Phys. 139, 194309 (2013). 10.1063/1.4829681
23. P. J. Dagdigian and M. H. Alexander, J. Phys. Chem. A 118, 11935 (2014). 10.1021/jp505769h
24. P. J. Dagdigian, Combust. Flame 162, 2480 (2015). 10.1016/j.combustflame.2015.02.016
25. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
26. L. Monchick, K. S. Yun, and E. A. Mason, J. Chem. Phys. 39, 654 (1963). 10.1063/1.1734304
27. G. C. Maitland, M. Mustafa, W. A. Wakeham, and F. R. W. McCourt, Mol. Phys. 61, 359 (1987). 10.1080/00268978700101191
28. F. R. W. McCourt, J. J. M. Beenakker, W. E. Köhler, and I. Kuščer, Nonequilibrium Phenomena in Polyatomic Gases (Clarendon Press, Oxford, 1990).
29. G. Dixon-Lewis, Proc. R. Soc. A 307, 111 (1968). 10.1098/rspa.1968.0178
30. L. Song, A. van der Avoird, and G. C. Groenenboom, J. Phys. Chem. A 117, 7571 (2013). 10.1021/jp402470b
31. A. le Floch, Mol. Phys. 72, 133 (1991). 10.1080/00268979100100081
32. J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 221104 (2013). 10.1063/1.4811109
33. H.-J. Werner, P. J. Knowles, G. Kinzia, F. R. Manby, M. Schütz et al., molpro, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
34. C. Hampel, K. A. Petersen, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992). 10.1016/0009-2614(92)86093-W
35. M. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994). 10.1016/0009-2614(94)00815-9
36. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
37. F.-M. Tao and Y.-K. Pan, J. Chem. Phys. 97, 4989 (1992). 10.1063/1.463852
38. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
39. J. M. Hutson, A. Ernesti, M. M. Law, C. F. Roche, and R. J. Wheatley, J. Chem. Phys. 105, 9130 (1996). 10.1063/1.472747
40. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Structure and Electronic Spectra of Polyatomic Molecules (Van Nostrand Reinhold, New York, 1967).
41. H. Ran and D. Xie, J. Chem. Phys. 128, 124323 (2008). 10.1063/1.2844786
42. R. Chen, E. Jiao, and D. Xie, J. Chem. Phys. 133, 104302 (2010). 10.1063/1.3454684
43. A. J. Misquitta, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 112, 5308 (2000). 10.1063/1.481120
44. 2.
45. HIBRIDON is a package of programs for the time-independent quantum treatment of inelastic collisions and photodissociation written by M. H. Alexander, D. E. Manolopoulos, H.-J. Werner, B. Follmeg, and P. J. Dagdigian and others. More information and/or a copy of the code can be obtained from the website http://www2.chem.umd.edu/groups/alexander/hibridon/hib43.
46. A. W. Mantz, J.-P. Maillard, W. B. Roh, and K. N. Rao, J. Mol. Spectrosc. 57, 155 (1975). 10.1016/0022-2852(75)90049-1
47. R. J. Kee, G. Dixon-Lewis, J. Warnatz, M. E. Coltrin, and J. A. Miller, " A Fortran computer code package for the evaluation of gas-phase viscosities, conductivities, and diffusion coefficients," Report No. SAND86-8246, Sandia National Laboratories, 1986.
48. GRI-Mech 3.0, The Gas Research Institute, http://www.me.Berkeley.edu/gri-mech/.
49. 4 Compounds, May 2007, http://ignis.usc.edu/USC-Mech-II.htm.
50. K. J. Bosschaart and L. P. H. de Goey, Combust. Flame 136, 261 (2003). 10.1016/j.combustflame.2003.10.005
51. W. Lowry, J. de Vries, M. Krejci, E. Petersen, Z. Serinyet, W. Metcalfe, H. Curran, and G. Bourque, J. Eng. Gas Turbines Power 133, 09150 (2011). 10.1115/1.4002809
52. R. J. Kee, J. F. Grcar, M. S. Smooke, and J. A. Miller, " PREMIX: A Fortran program for modeling steady laminar one-dimensional premixed flames," Report No. SAND85-8240, Sandia National Laboratories, 1985.
53. C. M. Vagelopoulos and F. N. Egolfopoulos, Proc. Combust. Inst. 27, 513 (1998). 10.1016/S0082-0784(98)80441-4
54. P. Dirrenberger, H. Le Gall, R. Bounaceur, O. Herbinet, P.-A. Glaude, A. Konnov, and F. Battin-Leclerc, Energy Fuels 25, 3875 (2011). 10.1021/ef200707h