• WHAT'S NEW IN GRI-Mech 3.0
• GETTING THE FILES
• HOW TO CITE GRI-MECH 3.0
• TARGETS
• PERFORMANCE THAT WE KNOW ABOUT

WHAT'S NEW IN GRI-Mech 3.0

Rate coefficient parameter changes are noted on the individual reaction Web pages.  The CH kinetics important to prompt NO formation were altered in light of new measurements. New expressions were also used for the H + O₂ reactions, CH₃ + O₂, CH₂O + H and CH₂O decomposition. The methanol decomposition/chemical activation system was recomputed. The oxidation steps CH₃ + O and CH₂ + O₂ feature new branching paths.

Two main additions were made to the kinetics mechanism, with the addition of 4 species. Acetaldehyde and vinoxy chemistry are included to better describe ethylene oxidation, and this path is now included among the O_x + C₂H_y reaction products. Because natural gas contains propane (and some higher hydrocarbons that may be approximately represented by propane), a minimal set of propane kinetics is included to model this species, as a minor constituent only.

Other new target additions include a series of shock tube observations sensitive to the oxidation of the formaldehyde intermediate; a set of shock tube, low pressure flame, and flow reactor experiments concerning prompt NO formation and reburn; and a few targets concerning the shortening of methane shock tube ignition delays by small amounts of propane or ethane. The sets of shock tube ignition delays and laminar flame speeds were revised and expanded. Many of these changes reflect the acquisition of improved data.

The new mechanism contains 325 reactions (3 are duplicates because the sum of two rate parameter expressions is required) and 53 species (including argon). The final optimization to 77 targets altered 31 rate parameters.

The major results of the new mechanism optimization are:

1. Deviations from the target values are generally less than previously. (The chi square for the sum of common retained targets dropped from 0.96 to 0.81.)

2. Similar final values for the key rates CH₃ + H, CH₃ + OH, and CH₃ + O₂ were found.

3. Including formaldehyde target optimization did not require changes to the new expressions for the sensitive CH₂O + M and CH₂O + H rate constants. Other changes consistent with the rest of the targets sufficed.

4. Significant thermodynamics sensitivity was found only for HCN in some targets, leading to an alteration of the JANAF value.

5. A new, improved low pressure flame prompt NO target results in higher values for CH + N₂, and predictions of increased prompt NO.

6. New lower experimental flame speed values remain overpredicted by the optimized mechanism. We have not examined transport uncertainties yet in this regard. Note also in making comparisons that some computational inaccuracies exist in the flame speed computations used for the GRI-Mech 1.2 target optimization.

Some details on the new optimization are provided.

GETTING THE FILES

HOW TO CITE GRI-MECH 3.0

TARGETS

PERFORMANCE THAT WE KNOW ABOUT

• Summary
• Ignition Delays
• Species Profiles in Shock-Tube Ignition Experiments
• Laminar Flame Speeds
• Laminar Flame Species Profiles
• Flow Reactor Experiments
• Stirred Reactors
• Propane-Oxygen and Propane-Methane-Oxygen Ignition Delays

Ignition Delays

• Asaba, T., Gardiner, W.C. Jr., and Stubbeman, R.F., 10th Symposium (International) on Combustion, p. 295 (1965). Ignition delays in H2-O2-Ar mixtures.
• Burcat, A., Crossley, R.W., and Scheller, K. Combust. Flame 18, 115 (1972). Ignition delays in 2% C2H6 - 7% O2 mixtures.
• Cheng, R.K. and Oppenheim, A.K. Combust. Flame 58,125-139 (1984). Ignition delays in H2-O2-Ar mixtures.
• Crossley, R.W., Dorko, E.A., Scheller, K., and Burcat, A., Combust. Flame 19, 373 (1972). Ignition delays in CH4-C2H6 mixtures.
• Frenklach, M. and Bornside, D.E., Combust. Flame 56, 1 (1984). Ignition delays in a 9.5% CH4 - 19.0 O2-Ar mixture.
• Gardiner, W.C. Jr., McFarland, M., Morinaga, K., Takeyama, T., and Walker, B.F. J. Phys. Chem. 75,1504-1509 (1971). Ignition delays in H2-O2-CO-Ar mixtures.
• Hidaka, Y., Gardiner, W.C., and Eubank, C.S. J. of Mol. Sci. (China) 2,141-153 (1982). Ignition delays in C2H6-O2-Ar mixtures. (Target IG.6a and IG.6b)
• Lifshitz, A., Scheller, K., Burcat, A., and Skinner, G.B., Combust. Flame 16, 311 (1971). Ignition delays in CH4-O2-Ar mixtures with 0.0% H2, 0.073% H2 and 0.52% H2.
• Ignition delay time for 0.5%CH4/2.5%O2/diluent mixtures, as determined from time to peak OH concentration. "High-Pressure Methane Oxidation behind Reflected Shock Waves," E. L. Petersen, M. Rohrig, D. F. Davidson, R. K. Hanson and C. T. Bowman, 26th Symp. (Int.) on Combustion, The Combustion Institute, Pittsburgh, pp. 799-806.
• Seery, D.J. and Bowman, C.T., Combust. Flame 14, 37 (1970). Ignition delays in several CH4-O2-Ar mixtures.
• 4.8%CH4+19.1%O2+76.1%Ar (Targets IG St3a and IG St3b)
• 9.1%CH4+18.2%O2+72.7%Ar (Targets IG 1a and IG 1b)
• 16.7%CH4+16.7%O2+66.6%Ar
• 33.3%CH4+13.3%O2+53.4%Ar (Target IG 2)
• Slack, M. and Grillo, A., Grumman Research Department Report RE-537, Investigation of Hydrogen-Air Ignition Sensitized by Nitric Oxide and by Nitrogen Dioxide, 1977. H2-Air ignition delays.
• Snyder, A.D., Robertson, J., Zanders, D.L., and Skinner, G.B., Technical Report AFAPL-TR-65-93, Shock Tube Studies of Fuel-Air Ignition Characteristics, 1965. H2-Air ignition delays.
• Spadaccini, L.J. and Colket, M.B., III, Prog. Energy Combust. Sci., 20, 431 (1994).

Ignition delays in CH4-O2 and CH4-C2H6-O2 mixtures  

% CH4	% O2	% C2H6	Density  (10-5 mol/cm3)	Temperature  (K)	Ignition Delay
3.29	7.0	0.21	5.5	1354 - 1698	Graph  (Targets IG.St1a and IG.St1b)
3.40	7.0	0.10	5.5	1418 - 1742	Graph
3.46	15.25		3.3, 6.3	1336 - 1679	Graph
3.50	5.6		2.2, 4.2	1461 - 2025	Graph
3.50	7.0		2.7, 4.9	1516 - 1918	Graph
3.50	7.0	0.04 0.35	5.5	1682 - 1723 1445 - 1669	Graph
3.50	9.3		3.1, 5.8	1479 - 1759	Graph
6.00	12.0		3.9, 8.0	1464 - 1708	Graph



• Takahashi, K., Inomata, T., Moriwaki, T., and Okazaki, S. Bull. Chem. Soc. Jpn. 62, 2138 (1989). Ignition delays in C2H6-O2-Ar mixtures.
• Tsuboi, T. and Wagner, H.Gg., 15th Symposium (International) on Combustion, p.883 (1974). Ignition delays in 0.2% CH4 - 2% O2 shock waves.

Species Profiles in Shock-Tube Ignition Experiments

• Dean, A.M. et al., 17th Symposium on Combustion, p. 577, 1979. Profiles of CH2O in CH2O-Ar mixture.
• Dean, A.M., Johnson, R.L., and Steiner, D.C., Combust. Flame 37, 41, 1980. Profiles of CH2O in CH2O-O2-Ar mixture.
• Hidaka, Y., Taniguchi, T., Tanaka, H., Kamesawa, T., Inami, K., and Kawano, H. (1993) Combust. Flame 92, 365. CH2O Profiles:
  • 4.0% CH2O in Ar at 19.0 mol/m3 and T = 1805 K
  • 0.01% CH2O in Ar at 16.9 mol/m3 and T = 1907 K
• Eiteener, B. et al. J. Chem. Phys. 102, (1998), 5196. CO Profiles:
  • 1.97% CH2O in Ar at 7.9 mol/m3 and T = 1959 K
  • 1.5% CH2O 1.5% O2 in Ar at 15.3 mol/m3 and T = 1532 K
• Hochgreb and Dryer, (1992) Combust. Flame 91, 257. CH2O profile.
• Chang, A.Y., Davidson, D.F., DiRosa, M., Hanson, R.K., and Bowman, C.T., Shock Tube Experiments for Development and Validation of Kinetic Models of Hydrocarbon Oxidation, Work-in-Progress Poster 3-23, 25th Combustion Symposium.
• CH3 data
• 0.10%CH4-0.40%O2-Ar 1 atm Peak CH3 and Time to peak CH3
• 0.10%CH4-0.20%O2-Ar 1 atm Peak CH3 and Time to peak CH3 (Targets CH3.C1a, CH3.C1b, CH3.T1a, and CH3.T1b)
• 0.20%CH4-0.10%O2-Ar 1 atm Peak CH3 and Time to peak CH3
• 1000ppm CH4 + 4034ppm O2 + Ar at 2210K and 1 atm. CH3 profile
• 994ppm CH4 + 2021ppm O2 + Ar at 2224K and 1 atm. CH3 profile
• 2012ppm CH4 + 1000ppm O2 + Ar at 2264K and 1 atm. CH3 profile (Targets CH3.C4 and CH3.T4 )
• 503ppm CH4 + 247ppm C2H6 + 1855ppm O2 + Ar at 1759K and 1.2 atm. CH3 profile
• 295ppm C2H6 + 1055ppm O2 + Ar at 1794K and 1.2 atm. CH3 profile (Targets CH3.C2 and CH3.T2 )
• OH data
• 1002ppm CH4 + 2000ppm O2 + Ar at 2166K and 1.1 atm. OH profile
• 300ppm C2H6 + 1052ppm O2 + Ar at 1817K and 1.2 atm. OH profile
• CO2 data
• 3007ppm CH4 + 6055ppm O2 + Ar at 2238K and 0.54 atm. OH profile
• 2012ppm C2H6 + 7062ppm O2 + Ar at 2216K and 0.62 atm. CO2 profile
• Yu, C.-L., Wang, C., and Frenklach, M., 'Chemical Kinetics of Methyl Oxidation by Molecular Oxygen,' J. Phys. Chem. 99, 14377 (1995).

OH and CO profiles in CH4-O2 mixtures 

% CH4	% O2	Density (10-5 mol/cm3)	Temperature  (K)	Profile Graphs
0.4	5.0	1.04	1821	CO,OH
0.4	5.0	1.58	1941	CO,OH
0.4	20	1.04	1711	CO,OH
0.4	20	1.07	1944	CO,OH
0.5	10	1.05	1752	CO,OH
0.5	10	1.06	1843	CO,OH
1.0	1.5	1.56	2025	CO,OH
1.0	1.5	1.60	1865	CO,OH (Targets CO.SC8, C0.SC8, and OH.ST8)
1.0	2.0	1.06	2040	CO,OH
1.0	2.0	1.57	1800	CO,OH
1.0	3.0	1.07	1826	CO,OH
1.0	3.0	1.58	1856	CO,OH



• E. L. Petersen, D. F. Davidson, M. Rohrig, R. K. Hanson, and C. T. Bowman, 'A Shock Tube Study of High-Pressure Methane Oxidation,' Paper 95F-153, Western States Section/Combustion Institute Fall Meeting, October 30-31, 1995. Sample OH profile at 79.1 atm, 1778 K, 0.56% CH4 + 1.14% O2 + Argon.
• Woiki, D., Votsmeier, M., Davidson, D.F., Hanson, R.K.,and Bowman, C.T., 'CH-Radical Concentration Measurements in Fuel Rich CH4/O2/Ar and CH4/O 2/NO/Ar Mixtures Behind Shock Waves,' (1998) Combust. Flame 113, 624. Sample CH profile at 1.8 atm, 80 ppm CH4 + 100 ppm O2 balance Ar without NO at 2875 K and with 400 ppm NO at 2896 K.

Laminar Flame Speeds

• Laminar flame speeds of methane-air at 1 atm. Vagelopoulos, C.N. and Egolfopoulos, F.N., Twenty-seventh Symposium (International) on Combustion, p.513, 1998. Vagelopoulos, C.M., Egolfopoulos, F.N., and Law, C.K., 25th Symp. (Int'l.) on Combust. p. 1341 (1994); Van Maaren, A., Thung, D.S., and deGoey, L.P.H., Combust. Sci. Tech. 96, 327 (1994). (See also Targets F1, F2 and F3.)
• Vagelopoulos, C.N. and Egolfopoulos, F.N., Twenty-seventh Symposium (International) on Combustion, p.513, 1998., Egolfopoulos, F.N., Zhu, D.L., and Law, C.K., Twenty-third Symposium (International) on Combustion, p.471,1990. Laminar flame speeds at 1 atm in C2H6-air mixtures. (Target StF8)
• Just, Th., personal communication. Laminar flame speeds of methane at 1, 5 (Target F5), and 20 atm (Target F6), phi=0.75-1.25, at different cold-gas temperatures.
• Laminar flame speeds of methane at phi=1 and a range of pressures from 0.25 to 20 atm. The sources are: Egolfopoulos F.N., Cho, P. and Law, C.K., Combust. Flame 76, 375 (1989). Garforth, A.M. and Rallis, C.J., Combust. Flame 31, 53 (1978). Babkin, V.S., Kozachenko, L.S., and Kuznetsov, I.L., Zh. Prikl. Mekhan. Tekn. Fiz. 145 (1964); Babkin, V.S. and Kozachenko, L.S., Combust. Explosion and Shock Waves 2(3), 46 (1966); Babkin, V.S., V'yun, A.V. and Kozachenko, L.S., Combust. Explosion and Shock Waves 2(2), 32 (1966). Andrews, G.E. and Bradley, D., Combust. Flame 19, 275 (1972). Lijima, T. and Takeno, T., Combust. Flame 65, 35 (1986).
• Laminar flame speeds at 1 atm in H2-air mixtures. The sources are: Egolfopoulos, F.N., Zhu, D.L., and Law, C.K., Twenty-third Symposium (International) on Combustion, p.471,1990. Laminar flame speeds at 1 atm in C2H6-air mixtures. Dowdy, D.R., Smith, D.B., Taylor, S.C., and Williams, A., Twenty-third Symposium (International) on Combustion, 325, 1990. Edmondson, H. and Heap, M.P., Combust. Flame, 16, 161 (1971). Egolfopoulos, F.N. and Law, C.K., Twenty-third Symposium (International) on Combustion, 333, 1990. (corrected in Vagelopoulos et al., 1994) Gunther, R. and Janish, G., Combust. Flame, 19, 49 (1972). Koroll, G.W., Kumar, R.K., and Bowles, E.M., Combust. Flame 94, 330 (1993). Liu, D.S. and MacFarlane, Combust. Flame, 49, 59 (1983). Scholte, T.G. and Vaags, D.B., Combust. Flame, 2, 495 (1959).
• McLean, I.C., Smith, D.B., and Taylor, S.B., 25th Symposium (International) on Combustion, (1994), 749. 1994. Laminar flame speeds at 1 atm in CO-H2. (Target SF7)
• Vagelopoulos C.M., Egolfopoulos F.N., and Law, C.K., Paper 25-303, Presented at the 25th Symposium (International) on Combustion, 1994. Laminar flame speeds of methane at 1 atm, phi=0.4-1.7, with three bath gases: Ar, N2, and CO2.
• Egolfopoulos, F.N., Zhu, D.L., and Law, C.K., 'Experimental and Numerical Determination of Laminar Flame Speeds: Mixtures of C2 Hydrocarbons with Oxygen and Nitrogen,' 23th Symposium (International) on Combustion, p. 471, 1990.  Laminar flame speeds of ethylene-air at 1 atm 300K.
• Vagelopoulos, C.N. and Egolfopoulos, F.N., Twenty-seventh Symposium (International) on Combustion, p.513, 1998. Laminar flame speeds of propane-air at 1 atm 300K.
• Egolfopoulos, F.N., Xhu, D.X., and Law, C.K., Combust. Sci. Tech. 83, 33, 1989.  Laminar flame speeds of methanol-air at 1 atm 300K.
• Brown, M.J., and Smith, D.B., 'Aspects of Nitrogen Flame Chemistry Revealed by Burning Velocity Modeling,' Twenty-fifth Symposium (International) on Combustion, The Combustion Institute, pp. 1011-1018 (1994). Laminar flame speeds in premixed flames at 70 torr and 60C. H2/N2O flames, a reanalysis of the data of Gray, P., Holland, S., and Smith, D.B., Combust. Flame 14, 361-374 (1970).

Comments on GRI-Mech 1.2 flame speed computations.

Laminar Flame Species Profiles

• Bernstein, J.S., Fein, A., Choi, J.B., Cool, T.A., Sousa, R.C., Howard, S.L., Locke, R.J., and Miziolek, A.W., Combust. Flame 82, 85 (1993). OH, CH, H, O, CO, CH3 and HCO profiles in a 20 torr CH4-O2-Ar flame.
• Fleming, J.W., Burton, K.A., and Ladouceur, H.D., Chem. Phys. Lett. 175, 395 (1990). OH and CH profiles in a 10 torr CH4-O2 flame.
• Heard, D.E., Jeffries, J.B., Smith, G.P., and Crosley, D.R., Combust. Flame 88, 137 (1992). OH, CH, and H profiles in a 30 torr CH4-air flame.
• Williams, B.A., and Fleming, J.W., Combust. Flame 98, 93 (1994). OH and CH profiles in a 10 torr CH4-O2-Ar flame.
• Diau, E.W.-G., Smith, G.P., Jeffries, J.B., and Crosley, D.R., 'HCO Concentrations in Flames via Quantitative Laser-Induced Fluorsecence,' 27th Symposium (International) on Combustion, 1998. Absolute HCO concentraion profiles in 25 torr methane-oxygen-nitrogen flames of lean, slightly rich, and fuel rich stoichiometries.
• Berg, P.A., Hill, D.A., Noble, A.R., Smith, G.P., Jeffries, J.B., and Crosley, D.R., 'Absolute CH Concentration Measurements in Low Pressure Methane Flames,' Combust. and Flame, to be published, 1999.
• Absolute CH (optimization target SCH.c12) and OH profiles in a 25 torr methane-oxygen-nitrogen flame of lean(0.80) stoichiometry;
• CH and OH profiles for a slightly rich(1.07) stoichiometry at 25 torr;
• CH (optimization target SCH.c13) and OH profiles for a rich(1.27) stoichiometry at 30 torr.
• Berg, P.A., Smith, G.P., Jeffries, J.B., and Crosley, D.R., 'Nitric Oxide Formation and Reburn in Low Pressure Methane Flames,' 27th Symposium (International) on Combustion, 1998. NO levels vs. stoichiometry in low pressure methane-oxygen-nitrogen flames. Amount of NO reburn at various seeding levels in rich(1.27) and lean(0.80) low pressure methane-oxygen-nitrogen flames.
• Luque, J., Smith, G.P., and Crosley, D.R., 'Quantitative CH Determinations in Low Pressure Flames", 26th Symposium (International) on Combustion, p. 959, 1996. 
  • Absolute CH and NO profiles in a stoichiometric 40 torr propane-air flame. 
  • Absolute CH and NO profiles in a rich 40 torr propane-air flame.
• Thomsen, D.D., Kuligowski, F.F., and Laurendeau, N.M., 'Modeling of NO Formation in Lean Premixed High-Pressure Methane Flames' 1997; Klassen, M.S., Thomsen, D.D., Riesel, J.R., and Laurendeau, N.M., 'Laser Induced Fluorescence Measurements of Nitric Oxide Formation in High Pressure Premixed Methane Flames,' Combust. Sci. Techn. 110, 229, 1995.
• NO formation in premixed atmospheric pressure methane-oxygen-3.1nitrogen flames as a function of stoichiometry.
• NO formation in lean premixed 0.4methane-1.0oxygen-3.1nitrogen flames as a function of pressure.
• NO formation in rich premixed 0.6methane-1.0oxygen-3.1nitrogen flames as a function of pressure.
• Miller, J.A., Branch, M.C., McLean, W.J., Chandler, D.W., Smooke, M.D., and Kee, R.J., 'The Conversion of HCN to NO and N2 in H2-O2-HCN-Ar Flames at Low Pressure,' Twentieth Symposium (International) on Combustion, The Combustion Institute, pp. 673-684, 1984. Species profiles in rich and lean laminar premixed flames at 25 Torr.
• Rich flame, 28% H2/9% O2/2% HCN/61% Ar, phi=1.5 (fig. 3): NO (optimization target NF6), CN (optimization target NF7), HCN, and N2;
• Lean flame, 24% H2/24% O2/1% HCN/51% Ar, phi=0.5 (fig. 1): NO, CN, HCN, and N2.
• Heard, D.E., Jeffries, J.B., Smith, G.P., and Crosley, D.R., 'LIF Measurements in Methane/Air Flames of Radicals Important in Prompt-NO Formation,' Combustion and Flame 88, 137 (1992). NO and relative CH profiles in a slightly rich (phi=1.13) CH4-air flame at 30 Torr.
• Williams, B.A. and Fleming, J.W., 'Comparative Species Concentrations in CH4/O2/Ar Flames Doped with N2O, NO and NO2,' Combustion and Flame 98, 93 (1994). Relative CH (optimization target NF11), CN (optimization target NF12/13), NCO, and NH concentration profiles in 10 Torr stoichiometric CH4-O2-Ar flames doped with NO and N2O.
• Etzkorn, T., Muris, S., Wolfrum, J., Dembny, C., Bockhorn, H., Nelson, P.F., Attia-Shahin, A., and Warnatz, J., 'Destruction and Formation of NO in Low Pressure Stoichiometric CH4/O2 Flames,' Twenty-fourth Symposium (International) on Combustion, The Combustion Institute, pp. 925-932, 1992. NO concentration profile in a stoichiometric 10 Torr CH4-O2 flame with added NO.
• Zabielski, M.F. and Seery, D.J. 'Mechanisms and Reaction Dynamics Related to Methane Combustion,' GRI Report 84/0126, 1984. CH, CN, and NO mole fraction profiles in a 35 Torr slightly rich CH4-O2-Ar flame with added NO.
• Sausa, R.C., Anderson, W.R., Dayton, D.C., Faust, C.M., and Howard, S.L., 'Detailed Structure of a Low Pressure, Stoichiometric H2/N2O/Ar Flame,' Combust. Flame 94, 407-425 (1993). Profiles of NO and O2 and NH and OH in a 20 torr 35% H2, 35% N2O, 30% Ar laminar premixed flame.
• Riesel, J.R., Carter, C.D., and Laurendeau, N.M., 'Evaluation of Chemical Kinetics Predictions for NO and OH in Atmospheric Pressure C2H6/O2/N2 Flames,' International Symposium on Transport Phenomena, 1995. NO concentrations in 1 atm. flat premixed ethane-air flames.
• Luque, J., Smith, G.P., and Crosley, D.R., 'Quantitative CH Determinations in Low Pressure Flames,' Twenty-sixth Symposium (International) on Combustion, 1996, 959. Absolute CH profile in a 25 torr laminar premixed 0.138 CH4, 0.258 O2, 0.603 N2 flame (phi = 1.07). (Target SCH.C11)

  An NO concentration of 1.8+/-0.6E12 cm-3 was measured at 2 cm, while GRI-Mech 3.0 predicts 1.3E12 cm-3.

• Harrington, J.E., Smith, G.P., Berg, P.A., Noble, A.R., Jeffries, J.B., and Crosley, D.R., 'Evidence for a New NO Production Mechanism in Flames,' Twenty-sixth Symposium (International) on Combustion, 1996, 2133. Absolute NO profiles in Phi = 1.5 H2-air premixed laminar flames at 38 torr and 78 torr.

Flow Reactor Experiments

• Stapf, D., Ph.D. Dissertation, Universitat Karlsruhe (TH), Germany (1994). A flow reactor study of NOx reburning kinetics. Concentrations of N species as a function of residence time for mimic flue mixture gases: initial [O2] = 1.13% and initial [O2] = 0.12% at temperature T = 1300 C and pressures P = 1 atm.
• Kim, T.J., Yetter, R.A. and Dryer, F.L., Paper 25-240, 25th Combustion Symposium, 1994. A flow reator study of moist CO oxidation at moderate temperatures and pressures from 1-10 atmospheres.
• Kristensen, P.G., Glarborg, P., and Dam-Johansen, K., unpublished data. A 9-mm quartz flow reactor study of methane oxidation; the initial conditions are: [CH4]=1473 ppm, [O2]=2996 ppm, [H2O]=0.019, N2 carrier, P=1.07 atm, residence time=127/T (T in K, constant mass flow). Numerical tests were performed for the combustion of methane, (CO and CO2) (target SR.10c), ethane (CO and CO2), and ethylene (CO and CO2). 
• Glarborg. P., Dam-Johansen, K., Kristensen, P.G., Alzueta, M., and Rojel, H., 'Low Temperature Nitrogen Chemistry,' GRI Report 97/0130, 1997.  Flow reactor hydrocarbon oxidation and NO reburn experiments at 1.1 atm in nitrogen with 2% water.
• Methane: 2800ppm CH4, 4830ppm O2, 920ppm NO, t=181/T.
• Natural gas: 2770ppm CH4, 260ppm C2H6, 4890ppm O2, 850ppm NO, t=170/K .
• Ethane: 1530ppm C2H6, 3970ppm O2, 870ppm NO, t=167/K .
• Ethylene: 1020ppm C2H4, 2015ppm O2, 790ppm NO, t=165/K .
• Acetylene: 910ppm C2H2, 1730ppm O2, 989ppm NO, t=157/K .
• NO Concentration as a function of natural gas (90.5%CH4, 8.5%C2H6, 0.6%C3H8) concentration at 1.1 atm 1573K 170 ms for 2% oxygen, 6% water, 900ppm NO in nitrogen.
• Glarborg, P. and Miller, J.A., 'Mechanism and Modeling of Hydrogen Cyanide Oxidation in a Flow Reactor,' Combustion and Flame 99, 475 (1994). Species profiles at the exit of a laminar isothermal flow reactor for temperatures between 900 and 1400 K in two mixtures:
• 318ppm HCN/1710ppm CO/2.4% O2/2.8%H2O mixture (fig 4):

HCN (optimization target NFR1),
NO (optimization target NFR2), and
N2O (optimization target NFR3);
• 298ppm HCN/1620ppm CO/434ppm NO/2.3% O2/2.6%H2O mixture (fig. 6):

HCN, NO, and N2O.

Stirred Reactors

• Bartok, W., Engleman, V.S., Goldstein, and del Valle, E.G., 'Basic Kinetic Studies and Modeling of Nitrogen Oxide Formation in Combustion Processes,' AIChE Symposium Series No. 126, Vol. 68, pp. 30-38, 1972. NO mole fraction in a jet stirred reactor for CH4-air at 1 atm, 60-150% stoichiometric air with 1300 ppm NO, with 200 ppm NO, and without NO added.
• Steele, R.C., Malte, P.C., Nichol, D.G., and Kramlich, J.C., 'NOx and N2O in Lean-Premixed Jet-Stirred Flames,' Combustion and Flame 100, 440 (1995). NO and N2O mole fractions in a lean premixed jet-stirred reactor of CH4-air at 1 atm, phi=0.52-0.62, t=3.2-3.5 ms.

Propane-Oxygen and Propane-Methane-Oxygen Ignition Delays

• Borisov, A.A., Zamansky, V.M., Lissianski, V.V., Skachkov, G.I., and Troshin, K.Y., Progress in Astronautics and Aeronatics, 114, 124 (1988). Comparisons of computed and measured ignition delays are made for the data of Borisov et al., who reported ignition delay times of C3H8 - O2 mixtures in Ar and 4% C3H8 - 20% O2 in N2 using reflected shock waves with post-shock temperatures in the range from 1250 to 1700 K and pressures in the range from 0.6 to 8 atm. Ignition delay times were determined using pressure and luminosity records. To compare ignition delays measured in the same mixtures at different pressures, the P ^{- 0.7} pressure dependence of ignition delay derived by Borisov et al. was used. The data were reduced to a common postshock pressure P₅ = 4 atm.
• Burcat, A., Lifshitz, A., Scheller, K., and Skinner, G.B., 13rd Symposium (International) on Combustion, p. 745 (1971). A shock-tube study of ignition delay times in C₃H₈ - O₂ in Ar mixtures was reported by Burcat and Lifshitz in 1970. Ignition delays were determined from pressure and heat-flux measurements in the reflected shock region. The temperature range covered was from 1250 to 1600 K, the post-shock pressures ranged from 2 to 10 atm. Comparisons of computed ignition delays with their experimental data are shown in the links:
  • 1.6% C3H8 - 8.0% O2
  • 0.48% C3H8 - 2.4% O2
  • 1.6% C3H8 - 8.0% O2
  • 3.85% C3H8 - 19.23% O2
  • 0.8% C3H8 - 8.0% O2
  • 0.84% C3H8 - 2.1% O2
  • 0.41% C3H8 - 4.1% O2
  • 1.6% C3H8 - 4.0% O2
  • 0.41% C3H8 + 16.4% O2
  • 0.8% C3H8 - 16.0% O2.
• Frenklach, M. and Bornside, D.E., Combust. Flame 56, 1 (1984). Ignition delays measured in a 9.5% CH4 + 1.9% C3H8 + 19.0% O2 + 69.6% Ar mixture are compared with computed values. The experiments were done using reflected shock waves at densities near 20 mol/m³ over a temperature range from 1300 to 1600 K . Reaction progress was monitored by calibrated pressure transducers. Ignition was defined as the point of maximum curvature in the pressure trace.
• Qin, Z., Ph.D. Dissertation, The University of Texas at Austin (1998). Mixtures of C₃H₈ and O₂ in Ar were studied using reflected shock waves and UV laser absorption spectroscopy. Ignition delay times were derived from OH absorption profiles. The ranges of experimental conditions were: f = 0.75 ~ 1.0, P = 3 ~ 4 atm, T = 1300 ~ 1900 K. Comparisons of computed ignition delay times with experimental data:
  • 0.15% C3H8 - 0.84% O2
  • 0.20% C3H8 - 1.00% O2
  • 0.15% C3H8 - 1.00% O2
  • 0.20% C3H8 - 1.33% O2.
• Spadaccini, L.J. and Colket, M.B., III, Prog. Energy Combust. Sci., 20, 431 (1994). Ignition delay times from Spadaccini and Colket for mixtures of methane with propane are compared to computed results. Pressure transducers were used to define ignition. Temperatures ranged from 1300 to 1700 K; post-shock pressures were near 7 atm. The test gases studied contained 3.4% CH4 + 0.1% C3H8 + 7.0% O2 + 89.5% Ar and 3.29% CH4 + 0.21% C3H8 + 7.0% O2 + 89.5% Ar.
• Yang, H., Qin, Z., Lissianski, V.V., and Gardiner, W.C., Israel Journal of Chemistry, 36(3), 305, (1996). Ignition delays in mixtures: 2% CH4 - 4% O2 and 0.5% C2H6 - 9.5% CH4 - 19.0% O2; Concentration of CH3 radicals at half of the ignition delay in mixtures: 2% CH4 - 4% O2 and 0.5% C2H6 - 9.5% CH4 - 19.0% O2.