High-pressure oxidation of methane

Combustion and Flame

Volumn 172, Issue , 2016, Pages 349-364

  Hashemi, Hamid ^a   Christensen, Jakob M ^a   Gersen, Sander ^b   Levinsky, Howard ^b,c   Klippenstein, Stephen J ^d   Glarborg, Peter ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b DNV GL   (Norway)

^c UNIVERSITY OF GRONINGEN   (Netherlands)

^d ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

High pressure; Ignition; Methane; Reaction kinetics

Indexed keywords

FORECASTING; IGNITION; LAMINAR FLOW; METHANE; OXIDATION; RATE CONSTANTS; REACTION INTERMEDIATES; REACTION KINETICS; SHOCK TUBES; TEMPERATURE; THERMODYNAMIC PROPERTIES;

CHEMICAL KINETIC MODEL; EXPERIMENTAL UNCERTAINTY; FUEL-AIR EQUIVALENCE RATIO; HIGH PRESSURE; INTERMEDIATE TEMPERATURES; PRESSURE AND TEMPERATURE; RAPID COMPRESSION MACHINE; SATISFACTORY PREDICTIONS;

FLAME RESEARCH;

FUEL; METHANE; NITROGEN; PEROXIDE;

AIR; ARTICLE; CHEMICAL REACTION KINETICS; CONTROLLED STUDY; DILUTION; FLAME; LAMINAR FLOW; OXIDATION; PLUG FLOW REACTOR; PREDICTION; PRESSURE; PRIORITY JOURNAL; RATE CONSTANT; STOICHIOMETRY; TEMPERATURE; THERMODYNAMICS; VELOCITY;

EID: 84981186264     PISSN: 00102180     EISSN: 15562921     Source Type: Journal    
DOI: 10.1016/j.combustflame.2016.07.016     Document Type: Article

References (127)

1. 2 conversion at high pressure. Int. J. Chem. Kinet. 40:12 (2008), 778–807.
2. [2] G. P. Smith, D. M. Golden, M. Frenklach, N. W. Moriarty, B. Eiteneer, M. Goldenberg, C. T. Bowman, R. K. Hanson, S. Song, J. William C. Gardiner, V. V. Lissianski, Z. Qin, GRI-Mech Version 3.0, 1999. URL: http://combustion.berkeley.edu/gri_mech/ (accessed 10.01.16).
3. [3] Petersen, E.L., Kalitan, D.M., Simmons, S., Bourque, G., Curran, H.J., Simmie, J.M., Methane/propane oxidation at high pressures: experimental and detailed chemical kinetic modeling. Proc. Combust. Inst. 31:1 (2007), 447–454.
4. 2. Combust. Flame 149:4 (2007), 409–417.
5. [5] Jin, H., Cuoci, A., Frassoldati, A., Faravelli, T., Wang, Y., Li, Y., Qi, F., Experimental and kinetic modeling study of PAH formation in methane coflow diffusion flames doped with n-butanol. Combust. Flame 161:3 (2014), 657–670.
6. [6] Levy, Y., Olchanski, E., Sherbaurn, V., Erenburg, V., Burcat, A., Shock-tube ignition study of methane in air and recirculating gases mixtures. J. Propuls. Power 22:3 (2006), 669–676.
7. [7] Huang, J., Hill, P.G., Bushe, W.K., Munshi, S.R., Shock-tube study of methane ignition under engine-relevant conditions: experiments and modeling. Combust. Flame 136:1–2 (2004), 25–42.
8. [8] Merhubi, H.E., Kromns, A., Catalano, G., Lefort, B., Moyne, L.L., A high pressure experimental and numerical study of methane ignition. Fuel 177 (2016), 164–172.
9. [9] Davidson, D.F., Hanson, R.K., Fundamental kinetics database utilizing shock tube measurements, volume 1: ignition delay time measurements. Internal report, 2005, Mechanical Engineering Department, Stanford University, CA, USA URL: http://hanson.stanford.edu/index.php?loc=research_kinetics.
10. [10] Zhukov, V.P., Sechenov, V.A., Starikovskii, A., Spontaneous ignition of methane–air mixtures in a wide range of pressures. Combust. Explos. Shock Waves 39:5 (2003), 487–495.
11. [11] Miller, J.A., Pilling, M.J., Troe, J., Unravelling combustion mechanisms through a quantitative understanding of elementary reactions. Proc. Combust. Inst. 30:1 (2005), 43–88.
12. [12] Melvin, A., Spontaneous ignition of methane-air mixtures at high pressure I-the ignition delay preceding explosion. Combust. Flame 10:2 (1966), 120–128.
13. [13] Dagaut, P., Boettner, J.-C., Cathonnet, M., Methane oxidation: experimental and kinetic modeling study. Combust. Sci. Technol. 77:1–3 (1991), 127–148.
14. [14] Hunter, T.B., Wang, H., Litzinger, T.A., Frenklach, M., The oxidation of methane at elevated pressures: experiments and modeling. Combust. Flame 97:2 (1994), 201–224.
15. [15] Rytz, D.W., Baiker, A., Partial oxidation of methane to methanol in a flow reactor at elevated pressure. Ind. Eng. Chem. Res. 30:10 (1991), 2287–2292.
16. 4 oxidation: high pressure, intermediate-temperature experiments and modeling. Symp. (Int.) Combust. 27:1 (1998), 397–404.
17. 2/NO, conversion at high pressure. Int. J. Chem. Kinet. 40:8 (2008), 454–480.
18. 4 oxidation at high pressure. Combust. Flame 154:3 (2008), 529–545.
19. 4 oxidation at high pressure. Proc. Combust. Inst. 32 (2009), 367–375.
20. [20] Aranda, V., Christensen, J.M., Alzueta, M.U., Glarborg, P., Gersen, S., Gao, Y., Marshall, P., Experimental and kinetic modeling study of methanol ignition and oxidation at high pressure. Int. J. Chem. Kinet. 45:5 (2013), 283–294.
21. 2 oxidation at high pressure. Int. J. Chem. Kinet., 2016 (accepted).
22. [22] Bird, R.B., Stewart, W.E., Lightfoot, E.N., Transport phenomena, 2007, Wiley URL: http://books.google.dk/books?id=L5FnNlIaGfcC.
23. [23] Lide, D.R., CRC handbook of chemistry and physics. A ready-reference book of chemical and physical data, 1998, CRC press.
24. [24] Satterfield, C.N., Mass transfer in heterogeneous catalysis, 1970, M.I.T. Press.
25. [25] Reaction Design, CHEMKIN-PRO 15131, 2013, Reaction Design.
26. [26] Gersen, S., Experimental study of the combustion properties of methane/hydrogen mixtures, 2007, University of Groningen (Ph.D. thesis) URL: http://irs.ub.rug.nl/ppn/30528004X.
27. [27] Mittal, G., Sung, C.-J., Aerodynamics inside a rapid compression machine. Combust. Flame 145:1 (2006), 160–180.
28. [28] Mittal, G., Bhari, A., A rapid compression machine with crevice containment. Combust. Flame 160:12 (2013), 2975–2981.
29. [29] Grogan, K.P., Goldsborough, S.S., Ihme, M., Ignition regimes in rapid compression machines. Combust. Flame 162:8 (2015), 3071–3080.
30. [30] Würmel, J., Silke, E., Curran, H., Conaire, M.Ó., Simmie, J., The effect of diluent gases on ignition delay times in the shock tube and in the rapid compression machine. Combust. Flame 151:1 (2007), 289–302.
31. [31] Lee, D., Hochgreb, S., Rapid compression machines: Heat transfer and suppression of corner vortex. Combust. Flame 114:3–4 (1998), 531–545.
32. [32] Gersen, S., Anikin, N.B., Mokhov, A.V., Levinsky, H.B., Ignition properties of methane/hydrogen mixtures in a rapid compression machine. Int. J. Hydrog. Energy 33:7 (2008), 1957–1964.
33. 2 on methane, ethane and methane/ethane mixtures in a rapid compression machine. Proc. Combust. Inst. 33:1 (2011), 433–440.
34. [34] Lutz, A.E., Kee, R.J., Miller, J.A., SENKIN: a FORTRAN program for predicting homogeneous gas phase chemical kinetics with sensitivity analysis. Technical report MS-9051, 1988, Sandia National Laboratories, Livermore.
35. [35] Tsang, W., Hampson, R.F., Chemical kinetic data base for combustion chemistry. Part I. Methane and related compounds. J. Phys. Chem. Ref. Data 15:3 (1986), 1087–1279.
36. 2, Xe, and CF4 in the temperature range 673–973 K. Symp. (Int.) Combust. 22:1 (1989), 973–981.
37. [37] Jodkowski, J.T., Rayez, M.-T., Rayez, J.-C., Bérces, T., Dóbé, S., Theoretical study of the kinetics of the hydrogen abstraction from methanol. 3. Reaction of methanol with hydrogen atom, methyl, and hydroxyl radicals. J. Phys. Chem. A 103:19 (1999), 3750–3765.
38. [38] Alecu, I., Truhlar, D.G., Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants. J. Phys. Chem. A 115:51 (2011), 14599–14611.
39. [39] Raghavachari, K., Trucks, G.W., Pople, J.A., Head-Gordon, M., A fifth-order perturbation comparison of electron correlation theories. Chem. Phys. Lett. 157:6 (1989), 479–483.
40. [40] Grimme, S., Semiempirical hybrid density functional with perturbative second-order correlation. J. Chem. Phys., 124(3), 2006, 34108.
41. [41] Grimme, S., Antony, J., Ehrlich, S., Krieg, H., A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys., 132(15), 2010, 154104.
42. [42] Goerigk, L., Grimme, S., A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Phys. Chem. Chem. Phys. 13:14 (2011), 6670–6688.
43. [43] Dunning, T.H., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90:2 (1989), 1007–1023.
44. [44] Knizia, G., Adler, T.B., Werner, H.-J., Simplified CCSD(T)-F12 methods: theory and benchmarks. J. Chem. Phys., 130(5), 2009, 54104.
45. [45] Peterson, K.A., Adler, T.B., Werner, H.-J., Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B–Ne, and Al–Ar. J. Chem. Phys., 128(8), 2008, 84102.
46. [46] Woon, D.E., Dunning, T.H., Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon. J. Chem. Phys. 103:11 (1995), 4572–4585.
47. [47] Barone, V., Anharmonic vibrational properties by a fully automated second-order perturbative approach. J. Chem. Phys., 122(1), 2005, 14108.
48. [48] Becke, A.D., Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98:7 (1993), 5648–5652.
49. [49] Martin, J.M.L., Uzan, O., Basis set convergence in second-row compounds. The importance of core polarization functions. Chem. Phys. Lett. 282:1 (1998), 16–24.
50. [50] H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schutz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A., Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Koppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. ONeill, P. Palmieri, D. Peng, K. Pfluger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, MOLPRO, version 2012.1, a package of ab initio programs, 2012. URL: http://www.molpro.net (accessed 10.01.16).
51. [51] M. Kállay, Z. Rolik, J. Csontos, I. Ladjánszki, L. Szegedy, B. Ladóczki, G. Samu, K. Petrov, M. Farkas, P. Nagy, D. Mester, and B. Hégely, MRCC, a quantum chemical program suite, See also Z. Rolik, L. Szegedy, I. Ladjánszki, B. Ladóczki, and M. Kállay, J. Chem. Phys. 139, 094105 (2013), as well as: www.mrcc.hu.
52. [52] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian~09 Revision E.01, Gaussian Inc. Wallingford CT 2009, (accessed 05.04.16).
53. [53] Harding, M.E., Vázquez, J., Ruscic, B., Wilson, A.K., Gauss, J., Stanton, J.F., High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. J. Chem. Phys., 128(11), 2008, 114111.
54. [54] Karton, A., Daon, S., Martin, J.M.L., W4-11: a high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data. Chem. Phys. Lett. 510:4 (2011), 165–178.
55. [55] Karton, A., Rabinovich, E., Martin, J.M.L., Ruscic, B., W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions. J. Chem. Phys., 125(14), 2006, 144108.
56. [56] Ruscic, B., Pinzon, R.E., Von Laszewski, G., Kodeboyina, D., Burcat, A., Leahy, D., Montoy, D., Wagner, A.F., Active thermochemical tables: thermochemistry for the 21st century. J. Phys. Conf. Ser., 16(1), 2005, 561.
57. [57] Ruscic, B., Active thermochemical tables: sequential bond dissociation enthalpies of methane, ethane, and methanol and the related thermochemistry. J. Phys. Chem. A 119:28 (2015), 7810–7837.
58. [58] S.J. Klippenstein, L.B. Harding, B. Ruscic, (2016) (manuscript in preparation).
59. [59] Truhlar, D.G., Garrett, B.C., Klippenstein, S.J., Current status of transition-state theory. J. Phys. Chem. 100:31 (1996), 12771–12800.
60. [60] B. Ruscic, Active thermochemical tables (ATcT) values based on ver. 1.112 of the thermochemical network, 2013. Available at: http://atct.anl.gov/ (accessed 01.09.15).
61. [61] Shannon, T.W., Harrison, A.G., The reaction of methyl radicals with methyl alcohol. Can. J. Chem. 41:10 (1963), 2455–2461.
62. [62] Shaw, R., Thynne, J., Hydrogen and deuterium atom abstraction from methanol and trideuteromethanol. reaction of methoxy radicals with methane. Trans. Faraday Soc. 62 (1966), 104–111.
63. [63] Tsang, W., Chemical kinetic data base for combustion chemistry. Part 2. Methanol. J. Phys. Chem. Ref. Data 16:3 (1987), 471–508.
64. [64] Janoschek, R., Rossi, M., Thermochemical properties of free radicals from G3MP2B3 calculations. Int. J. Chem. Kinet. 34:9 (2002), 550–560.
65. [65] Goldsmith, C.F., Magoon, G.R., Green, W.H., Database of small molecule thermochemistry for combustion. J. Phys. Chem. A 116:36 (2012), 9033–9057.
66. [66] Meloni, G., Zou, P., Klippenstein, S.J., Ahmed, M., Leone, S.R., Taatjes, C.A., Osborn, D.L., Energy-resolved photoionization of alkylperoxy radicals and the stability of their cations. J. Am. Chem. Soc. 128:41 (2006), 13559–13567.
67. [67] Knyazev, V.D., Slagle, I.R., Thermochemistry of the R-O2 bond in alkyl and chloroalkyl peroxy radicals. J. Phys. Chem. A 102:10 (1998), 1770–1778.
68. 2OO. J. Am. Chem. Soc. 123:39 (2001), 9585–9596.
69. 3OOH. J. Chem. Phys., 122(22), 2005, 221101.
70. [70] E. Goos, A. Burcat, B. Ruscic, Ideal gas thermochemical database with updates from active thermochemical tables, 2016, http://garfield.chem.elte.hu/Burcat/burcat.html (accessed 05.04.16).
71. [71] Hashemi, H., Christensen, J.M., Gersen, S., Glarborg, P., Hydrogen oxidation at high pressure and intermediate temperatures: experiments and kinetic modeling. Proc. Combust. Inst. 35:1 (2015), 553–560.
72. 3OH+OH reaction. Int. J. Chem. Kinet. 40:7 (2008), 423–441.
73. [73] Labbe, N.J., Sivaramakrishnan, R., Goldsmith, C.F., Georgievskii, Y., Miller, J.A., Klippenstein, S.J., Weakly bound free radicals in combustion: prompt dissociation of formyl radicals and its effect on laminar flame speeds. J. Phys. Chem. Lett. 7:1 (2016), 85–89.
74. 2 (+M) in the pressure range 2–1000 bar and the temperature range 300–700 K. J. Phys. Chem. A 110:13 (2006), 4442–4449.
75. * → products. Ber. Bunsenges. Phys. Chem. 91:7 (1987), 708–717.
76. 2 system. J. Chem. Soc., Faraday Trans. 2 84:5 (1988), 505–514.
77. [77] Tyndall, G.S., Cox, R.A., Granier, C., Lesclaux, R., Moortgat, G.K., Pilling, M.J., Ravishankara, A.R., Wallington, T.J., Atmospheric chemistry of small organic peroxy radicals. J. Geophys. Res. Atmos. 106:D11 (2001), 12157–12182.
78. 2 and OH radicals. Chem. Phys. Lett. 593 (2014), 7–13.
79. 2. J. Phys. Chem. A 117:14 (2013), 2916–2923.
80. 3 reactions. Combust. Flame 159:10 (2012), 3007–3013.
81. [81] Jasper, A.W., Klippenstein, S.J., Harding, L.B., Theoretical rate coefficients for the reaction of methyl radical with hydroperoxyl radical and for methylhydroperoxide decomposition. Proc. Combust. Inst. 32:1 (2009), 279–286.
82. 2. Combust. Flame 149:1–2 (2007), 104–111.
83. 4 aldehydes with OH in a shock tube. Proc. Combust. Inst. 35:1 (2015), 473–480.
84. 3OH combustion. Int. J. Chem. Kinet. 39:3 (2007), 109–136.
85. [85] Hippler, H., Krasteva, N., Striebel, F., The thermal unimolecular decomposition of HCO: effects of state specific rate constants on the thermal rate constant. Phys. Chem. Chem. Phys. 6:13 (2004), 3383–3388.
86. [86] Krasnoperov, L., Chesnokov, E., Stark, H., Ravishankara, A., Elementary reactions of formyl (HCO) radical studied by laser photolysis–transient absorption spectroscopy. Proc. Combust. Inst. 30:1 (2005), 935–943.
87. 2OH unimolecular decomposition. 8th U.S. Combustion Meeting, 2013.
88. 2 using the photolysis of glyoxal as an efficient HCO source. J. Phys. Chem. A 110:1 (2006), 160–170.
89. 2. J. Phys. Chem. A 119:28 (2015), 7305–7315.
90. [90] Arutyunov, V.S., Vedeneev, V.I., Basevich, V.Y., Direct high-pressure gas-phase oxidation of natural gas to methanol and other oxygenates. Russ. Chem. Rev. 65:3 (1996), 197–224.
91. [91] Deminskii, M.A., Chernysheva, I.V., Umanskii, S., Strelkova, M.I., Baranov, A.E., Kochetov, I.V., Napartovich, A.P., Sommerer, T., Saddoughi, S., Herbon, J., Potapkin, B.V., Low-temperature ignition of methane-air mixtures under the action of nonequilibrium plasma. Russ. J. Phys. Chem. B 7:4 (2013), 410–423.
92. [92] Zador, J., Taatjes, C.A., Fernandes, R.X., Kinetics of elementary reactions in low-temperature autoignition chemistry. Prog. Energy Combust. Sci. 37:4 (2011), 371–421.
93. [93] Heufer, K.A., Olivier, H., Determination of ignition delay times of different hydrocarbons in a new high pressure shock tube. Shock Waves 20:4 (2010), 307–316.
94. [94] Tang, C., Wei, L., Zhang, J., Man, X., Huang, Z., Shock tube measurements and kinetic investigation on the ignition delay times of methane/dimethyl ether mixtures. Energy Fuels 26:11 (2012), 6720–6728.
95. [95] Zhang, Y., Jiang, X., Wei, L., Zhang, J., Tang, C., Huang, Z., Experimental and modeling study on auto-ignition characteristics of methane/hydrogen blends under engine relevant pressure. Int. J. Hydrog. Energy 37:24 (2012), 19168–19176.
96. [96] Zhang, Y., Huang, Z., Wei, L., Zhang, J., Law, C.K., Experimental and modeling study on ignition delays of lean mixtures of methane, hydrogen, oxygen, and argon at elevated pressures. Combust. Flame 159:3 (2012), 918–931.
97. [97] Aul, C.J., Metcalfe, W.K., Burke, S.M., Curran, H.J., Petersen, E.L., Ignition and kinetic modeling of methane and ethane fuel blends with oxygen: a design of experiments approach. Combust. Flame 160:7 (2013), 1153–1167.
98. 5 alkanes. Combust. Flame 16:1 (1971), 29–33.
99. [99] Lifshitz, A., Scheller, K., Burcat, A., Skinner, G.B., Shock-tube investigation of ignition in methane–oxygen–argon mixtures. Combust. Flame 16:3 (1971), 311–321.
100. 4–air mixtures. Combust. Flame 24 (1975), 181–184.
101. [101] Spadaccini, L.J., Colket, M.B., Ignition delay characteristics of methane fuels. Prog. Energy Combust. Sci. 20:5 (1994), 431–460.
102. [102] Petersen, E.L., Röhrig, M., Davidson, D.F., Hanson, R.K., Bowman, C.T., High-pressure methane oxidation behind reflected shock waves. Symp. (Int.) Combust. 26:1 (1996), 799–806.
103. 2 mixtures at high pressures and intermediate temperatures. Combust. Flame 117:1–2 (1999), 272–290.
104. 2/diluent mixtures. J. Propuls. Power 15:1 (1999), 82–91.
105. [105] Dryer, F.L., Chaos, M., Ignition of syngas/air and hydrogen/air mixtures at low temperatures and high pressures: experimental data interpretation and kinetic modeling implications. Combust. Flame 152:1–2 (2008), 293–299.
106. [106] Urzay, J., Kseib, N., Davidson, D.F., Iaccarino, G., Hanson, R.K., Uncertainty-quantification analysis of the effects of residual impurities on hydrogen–oxygen ignition in shock tubes. Combust. Flame 161 (2014), 1–15.
107. * chemiluminescence imaging of ignition through a shock tube end-wall. Appl. Phys. B 122:3 (2016), 1–7.
108. [108] Chaos, M., Dryer, F.L., Chemical-kinetic modeling of ignition delay: considerations in interpreting shock tube data. Int. J. Chem. Kinet. 42:3 (2010), 143–150.
109. [109] Gu, X.J., Haq, M.Z., Lawes, M., Woolley, R., Laminar burning velocity and Markstein lengths of methane/air mixtures. Combust. Flame 121:1–2 (2000), 41–58.
110. [110] Dirrenberger, P., Le Gall, H., Bounaceur, R., Herbinet, O., Glaude, P.-A., Konnov, A., Battin-Leclerc, F., Measurements of laminar flame velocity for components of natural gas. Energy Fuels 25:9 (2011), 3875–3884.
111. [111] Rozenchan, G., Zhu, D.L., Law, C.K., Tse, S.D., Outward propagation, burning velocities, and chemical effects of methane flames up to 60 atm. Proc. Combust. Inst. 29:2 (2002), 1461–1470.
112. [112] Varea, E., Modica, V., Vandel, A., Renou, B., Measurement of laminar burning velocity and Markstein length relative to fresh gases using a new postprocessing procedure: application to laminar spherical flames for methane, ethanol and isooctane/air mixtures. Combust. Flame 159:2 (2012), 577–590.
113. [113] Goswami, M., Derks, S.C.R., Coumans, K., Slikker, W.J., de Andrade Oliveira, M.H., Bastiaans, R.J.M., Luijten, C.C.M., de Goey, L.P.H., Konnov, A.A., The effect of elevated pressures on the laminar burning velocity of methane + air mixtures. Combust. Flame 160:9 (2013), 1627–1635.
114. [114] Tahtouh, T., Halter, F., Mounaim-Rousselle, C., Measurement of laminar burning speeds and Markstein lengths using a novel methodology. Combust. Flame 156:9 (2009), 1735–1743.
115. [115] Lowry, W., de Vries, J., Krejci, M., Petersen, E., Serinyel, Z., Metcalfe, W., Curran, H., Bourque, G., Laminar flame speed measurements and modeling of pure alkanes and alkane blends at elevated pressures. J. Eng. Gas Turbines Power, 133(9), 2011, 91501.
116. 2 kinetic model for high-pressure combustion. Int. J. Chem. Kinet. 44:7 (2012), 444–474.
117. 2 reaction: adiabatic treatment of anharmonic torsional effects. J. Phys. Chem. A 116:9 (2012), 2089–2100.
118. [118] Troe, J., refined analysis of the thermal dissociation of formaldehyde. J. Phys. Chem. A 111:19 (2007), 3862–3867.
119. 2 revisited: a combined study of direct shock tube measurement and transition state theory calculation. J. Phys. Chem. A 118:44 (2014), 10201–10209.
120. [120] Eiteneer, B., Yu, C.-L., Goldenberg, M., Frenklach, M., Determination of rate coefficients for reactions of formaldehyde pyrolysis and oxidation in the gas phase. J. Phys. Chem. A 102:27 (1998), 5196–5205.
121. 3 +H (+M): a case study for unimolecular rate theory. J. Chem. Phys., 136(21), 2012, 214309.
122. [122] 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., Evaluated kinetic data for combustion modeling: supplement II. J. Phys. Chem. Ref. Data 34:3 (2005), 757–1397.
123. 3O + NO. J. Phys. Chem. A 109:9 (2005), 1857–1863.
124. [124] Jasper, A.W., Klippenstein, S.J., Harding, L.B., Ruscic, B., Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition. J. Phys. Chem. A 111:19 (2007), 3932–3950.
125. 2. J. Phys. Chem. A 109:35 (2005), 7902–7914.
126. 2O) + H. J. Phys. Chem. A 117:33 (2013), 7686–7696.
127. 2O. J. Phys. Chem. A 111:19 (2007), 3951–3958.