AramcoMech 3.0

AramcoMech3.0 (2018)

C-W. Zhou, Y. Li, U. Burke, C. Banyon, K.P. Somers, S. Khan, J.W. Hargis, T. Sikes, E.L. Petersen, M. AlAbbad, A. Farooq, Y. Pan, Y. Zhang, Z. Huang, J. Lopez, Z. Loparo, S.S. Vasu, H.J. Curran
"An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements" Combustion and Flame 197 (2018) 423–438.

Hydrogen and Syngas

Syngas/NOx (2017)

Y. Zhang, O. Mathieu, E.L. Petersen, G. Bourque, H.J. Curran
"Assessing the Predictions of a NOx Kinetic Mechanism using Recent Hydrogen and Syngas Experimental Data" Combustion and Flame 182 (2017) 122–141.

Hydrogen Syngas (2013)

A. Kéromnès, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran
"An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixtures at elevated pressures" Combustion and Flame 160 (2013) 995–1011.

Hydrogen (2004)

M. Ó Conaire, H. J. Curran, J. M. Simmie, W. J. Pitz, C. K. Westbrook
A Comprehensive Modelling Study of Hydrogen OxidationIntl. J. Chem. Kinet., 36 (11):603–622 (2004).

Alcohols

Methanol

U. Burke, W.K. Metcalfe, S.M. Burke, K.A. Heufer, P. Dagaut, H.J. Curran
A Detailed Chemical Kinetic Modeling, Ignition Delay time and Jet-Stirred Reactor Study of Methanol Oxidation Combustion and Flame (2016) 165 125–136.

Ethanol 2014

G. Mittal, S.M. Burke, V.A. Davies, B. Parajuli, W.K. Metcalfe, H.J. Curran
"Autoignition of ethanol in a rapid compression machine" Combustion and Flame 2014, 161(5) 1164–1171.

Ethanol/DME 2018

Y. Zhang, H. El-Merhubi, B. Lefort, L. Le Moyne, H.J. Curran, A. Kéromnès 
"Probing the low-temperature chemistry of ethanol via the addition of dimethyl ether" Combustion and Flame 2018, 190 74–86.

Propanol

M.V. Johnson, S.S. Goldsborough, Z. Serinyel, P. O'Toole, E. Larkin, G. O'Malley, H. J. Curran
Shock Tube Study of n- and iso-Propanol Ignition Energy and Fuels, 2009, 23, 5886-5898.

Bio-butanol

G. Black, H. J. Curran, S. Pichon, J. M. Simmie, V. Zhukov
Bio-butanol: combustion properties and detailed chemical kinetic modelling Combust. Flame, 157 (2010) 363-373.

Esters

Methyl Butanoate

Mechanisms that describe the oxidation of the model biofuels, ethyl propanoate and methyl butanoate

Methyl Butanoate 2008

The paper listed below refers to the work from which the mechanism is derived.

Please cite this paper if referring to the mechanism.

Mechanism revised and updated in 2008.

S. Dooley, H. J. Curran, J. M. Simmie
Autoignition Measurements and a Validated Kinetic Model for the Biodiesel Surrogate, Methyl Butanoate Combust. Flame 153: 2-32, 2008.

Methyl Butanoate 2007

W. Metcalfe, S. Dooley, H. J. Curran, J. M. Simmie, A. M. El-Nahas, M. V. Navarro
An Experimental and Modeling Study of C5H10O2 Ethyl and Methyl Esters J. Phys. Chem. A. 111: 4001-4014, 2007.

Ethyl Propanoate

Biofuels: mechanisms that describe the oxidation of the model biofuels, ethyl propanoate and methyl butanoate.

Ethyl Propanoate 2008

The paper listed below refers to the work from which the mechanism is derived.

Please cite this paper if referring to the mechanism.

Mechanism revised and updated in 2008.

W. Metcalfe, C. Togbe, P. Dagaut, H. J. Curran, J. M. Simmie
A Jet-Stirred Reactor and Kinetic Modeling Study of Ethyl Propanoate Combust. Flame, 156: 250-260 2009.

Ethyl Propanoate 2007

W. Metcalfe, S. Dooley, H. J. Curran, J. M. Simmie, A. M. El-Nahas, M. V. Navarro
An Experimental and Modeling Study of C5H10O2 Ethyl and Methyl Esters J. Phys. Chem. A. 111: 4001-4014, 2007.

Furans

Furan, 2-Methyllfuran and 2,5-Dimethylfuran

K. Somers, J.M. Simmie, H.J. Curran, W.K. Metcalfe,
“The Pyrolysis of 2-Methylfuran: A Quantum Chemical, Statistical Rate Theory and Kinetic Modelling Study”, Phys. Chem. Chem. Phys. (2014) 16(11) 5349–5367.

K.P. Somers, J.M. Simmie, F. Gillespie, C. Conroy, G. Black, W.K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P-A. Glaude, P. Dagaut, C. Togbé, K. Yasunaga, R.X. Fernandes, C. Lee, R. Tripathi, H.J. Curran,
"A Comprehensive Experimental and Detailed Chemical Kinetic Modelling Study of 2,5-Dimethylfuran Pyrolysis and Oxidation", Combust. Flame (2013) 160(11) 2291–2318.

K.P. Somers, J.M. Simmie, F. Gillespie, U. Burke, J. Connolly, W.K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P-A. Glaude, H.J. Curran, “An Experimental and Detailed Chemical Kinetic Modelling Study of 2-Methylfuran Oxidation”, Proc. Combust. Inst. (2013) 34 225–232.

Ethers

EME, DEE, MTBE and ETBE (Ethers)

The papers listed below refer to the work from which the mechanism is derived.

Please cite theese papers if referring to the mechanism.

K. Yasunaga, F. Gillespie, J.M. Simmie, H.J. Curran, Y. Kuraguchi, H. Hoshikawa, T. Yamane, Y. Hidaka
A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation Journal of Physical Chemistry A 2010, 114, 9098–9109.

K. Yasunaga, J.M. Simmie, H.J. Curran, T. Koike, O. Takahashi, Y. Kuraguchi, Y. Hidaka
Detailed Chemical Kinetic Mechanisms of Ethyl Methyl, Diethyl, Methyl tert-Butyl and Ethyl tert-Butyl Ethers: The Importance of Unimolecular Elimination Reactions Combustion and Flame, 158 (2011) 1032–1036.

CH4/DME (2014)

The papers listed below refer to the work from which the mechanism is derived.

Please cite theese papers if referring to the mechanism.

U. Burke, K.P. Somers, P. O’Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures Combustion and Flame (2015) 162(2) 315–330.

Alkanes

Natural Gas to/including nC5 (2010)

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

N. Donato, C. Aul, E. Petersen, C. Zinner, H. Curran, G. Bourque
Ignition and Oxidation of 50/50 Butane Isomer Blends Journal of Engineering for Gas Turbines and Power May 2010, Vol. 132 / 051502.

D. Healy, N.S. Donato, C.J. Aul, E.L. Petersen, C.M. Zinner, G. Bourque, H.J. Curran
n-Butane Ignition Delay Time Measurements at High Pressure and Detailed Chemical Kinetic Modeling Combustion and Flame (2010) 157(8):1526-1539.

D. Healy, N.S. Donato, C.J. Aul, E.L. Petersen, C.M. Zinner, G. Bourque, H.J. Curran 

Isobutane Ignition Delay Time Measurements at High Pressure and Detailed Chemical Kinetic Modeling Combustion and Flame (2010) 157(8):1540-1551.

D. Healy, M.M. Kopp, N.L. Polley, E.L. Petersen, G. Bourque, H.J. Curran
Methane/n-Butane Ignition Delay Measurements at High Pressure and Detailed Chemical Kinetic Simulations Energy and Fuels 24(3) (2010) 1617-1627.

D. Healy, D.M. Kalitan, C.J. Aul, E.L. Petersen, G. Bourque, H. J. Curran
Oxidation of C1-C5 Alkane Quinternary Natural Gas Mixtures at High Pressures Energy and Fuels 24(3) (2010) 1521-1528.

C1_C2_C3 Mixtures Volume Histories

D. Healy, D.M. Kalitan, C.J. Aul, E.L. Petersen, G. Bourque, H.J. Curran
Oxidation of C1−C5 Alkane Quinternary Natural Gas Mixtures at High Pressures

C1_C3 Mixtures Volume Histories

D. Healy, H.J. Curran, S. Dooley, J.M. Simmie, D.M. Kalitan, E.L. Petersen, G. Bourque
Methane/Propane Mixture Oxidation at High Pressures and at High, Intermediate and Low Temperatures Combust. Flame (2008) 155(3)451–461.

Natural Gas to/including C5 (2007/08)

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

G. Bourque, D. Healy, H. J. Curran, C. Zinner, D. Kalitan, J. de Vries, C. Aul, and E. Petersen
Ignition and Flame Speed Kinetics of Two Natural Gas Blends with High Levels of Heavier HydrocarbonsProc. ASME Turbo Expo., 3:1051–1066 (2008).

High

Low

Natural Gas (2006/07)

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

E.L. Petersen, D.M. Kalitan, S. Simmons, G. Bourque, H.J. Curran, J.M. Simmie
Methane/Propane Oxidation at High Pressures: Experimental and Detailed Chemical Kinetic Modelling, Proceedings of the Combustion Institute, 31: 447--454, 2007.

CH4/DME (2014)

U. Burke, K.P. Somers, P. O’Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran
An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures Combustion and Flame (2015) 162(2) 315–330.

Butane

One of the alkanes found within gaseous fuel blends of interest to gas turbine applications is butane. There are two structural isomers of butane, normal butane and iso-butane, and the combustion characteristics of either isomer are not well known. Of particular interest to this work are mixtures of n-butane and iso-butane. A shock-tube experiment was performed to produce important ignition delay time data for these binary butane isomer mixtures which are not currently well studied, with emphasis on 50-50 blends of the two isomers. These data represent the most extensive shock-tube results to date for mixtures of n-butane and iso-butane. Ignition within the shock tube was determined from the sharp pressure rise measured at the endwall which is characteristic of such exothermic reactions. Both experimental and kinetics modeling results are presented for a wide range of stoichiometry (f = 0.3–2.0), temperature (1056–1598 K), and pressure (1–21 atm). The results of this work serve as validation for the current chemical kinetics model.

Correlations in the form of Arrhenius-type expressions are presented which agree well with both the experimental results and the kinetics modeling. The results of an ignition-delay-time sensitivity analysis are provided, and key reactions are identified. The data from this study are compared with the modeling results of 100% normal butane and 100% iso-butane. The 50/50 mixture of n-butane and iso-butane was shown to be more readily ignitable than 100% iso-butane but reacts slower than 100% n-butane only for the richer mixtures. There was little difference in ignition between the lean mixtures.

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

N. Donato, C. Aul, E. Petersen, C. Zinner, H. Curran, G. Bourque
Ignition and Oxidation of 50/50 Butane Isomer Blends, Journal of Engineering for Gas Turbines and Power, 132 (5) (2010) 051502 (9 pages).

D. Healy, N.S. Donato, C.J. Aul, E.L. Petersen, C.M. Zinner, G. Bourque, H.J. Curran
n-Butane Ignition Delay Time Measurements at High Pressure and Detailed Chemical Kinetic Modeling Combustion and Flame (2010) 157(8) 1526–1539.

D. Healy, N.S. Donato, C.J. Aul, E.L. Petersen, C.M. Zinner, G. Bourque, H.J. Curran
Isobutane Ignition Delay Time Measurements at High Pressure and Detailed Chemical Kinetic Modeling Combustion and Flame (2010) 157(8) 1540–1551.

D. Healy, M.M. Kopp, N.L. Polley, E.L. Petersen, G. Bourque, H.J. Curran
Methane/n-Butane Ignition Delay Measurements at High Pressure and Detailed Chemical Kinetic Simulations Energy and Fuels (2010) 24(3) 1617–1627.

D. Healy, D.M. Kalitan, C.J. Aul, E.L. Petersen, G. Bourque, H.J. Curran
Oxidation of C1−C5 Alkane Quinternary Natural Gas Mixtures at High Pressures Energy and Fuels (2010) 24(3) 1521–1528.

Pentane Isomers

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

J. Bugler, A. Rodriguez, O. Herbinet, F. Battin-Leclerc, P. Dagaut, H.J. Curran
Experiments and Modeling of n-Pentane Oxidation in Two Jet-Stirred Reactors Proc. Combust. Inst. 36(1) (2017) 441–448.

J. Bugler, K.P. Somers, E.J. Silke, H.J. Curran
Revisiting the kinetics and thermodynamics of the low-temperature oxidation pathways of alkanes: A case study of the three pentane isomers J. Phys. Chem. A 119(28) (2015) 7510–7527.

J. Bugler, B. Marks, O. Mathieu, R. Archuleta, A. Camou, C. Grégoire, K.A. Heufer, E.L. Petersen, H.J. Curran
"An Ignition Delay Time and Chemical Kinetic Modelling Study of the Pentane Isomers" Combustion and Flame 163 (2016) 136–156.

n-Hexane

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

Kuiwen Zhang, Colin Banyon, Casimir Togbé, Philippe Dagaut, John Bugler, Henry J. Curran
"An experimental and kinetic modeling study of n-hexane oxidation" Combustion and Flame 2015, 162(11) 4194–4207.

n-Heptane

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

K. Zhang, C. Banyon, J. Bugler, H.J. Curran, A. Rodriguez, O. Herbinet, F. Battin-Leclerc, C. B’Chir, K.A. Heufer
An updated experimental and kinetic modeling study of n-heptane oxidation Combustion and Flame (2016) 172:116–135.

Alkenes

Propene

This mechanism has been generated in an hierarchical way. It contains the:

  • Hydrogen/syngas mechanism (2013)
  • C1–C2 AramcoMech1.3 (2013)
  • Methane/DME (2014) mechanism
  • Ethanol (2014) sub-mechanism

Please cite the two papers below when referring to the mechanism.

S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes, R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc,
"An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements", Combust. Flame (2015) 162(2) 296–314.

S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran,
"An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors”, Combust. Flame (2014) 161(11) 2765–2784.

1-Butene

This mechanism has been generated in an hierarchical way. It contains the:

  • Hydrogen/syngas mechanism (2013)
  • C1–C2 AramcoMech1.3 (2013)
  • Methane/DME (2014) mechanism
  • Ethanol (2014) sub-mechanism
  • Propene

Please cite the two papers below when referring to the mechanism.

Y. Li, C-W. Zhou, H.J. Curran
An Extensive Experimental and Modeling Study of 1-Butene Oxidation Combustion and Flame (2017) 181 198–213.

2-Butene

This mechanism has been generated in an hierarchical way. It contains the:

  • Hydrogen/syngas mechanism (2013)
  • C1–C2 AramcoMech1.3 (2013)
  • Methane/DME (2014) mechanism
  • Ethanol (2014) sub-mechanism
  • Propene

Please cite the two papers below when referring to the mechanism.

Y. Li, C-W. Zhou, K.P. Somers, K. Zhang, H.J. Curran
The Oxidation of 2-Butene: A High Pressure Ignition Delay, Kinetic Modeling Study and Reactivity Comparison with Isobutene and 1-Butene Proceedings of the Combustion Institute (2017) 36(1) 403–411.

Isobutene

This mechanism has been generated in an hierarchical way. It contains the:

  • Hydrogen/syngas mechanism (2013)
  • C1–C2 AramcoMech1.3 (2013)
  • Methane/DME (2014) mechanism
  • Ethanol (2014) sub-mechanism
  • Propene

Please cite the two papers below when referring to the mechanism.

C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger, G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju, T. Held, F.M. Haas, F.L. Dryer, H.J. Curran
A Comprehensive experimental and modeling study of isobutene oxidation Combustion and Flame (2016) 167 353–379.

Di-Isobutylene

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

Di-isobutylene: a mixture of 2,4,4-trimethyl-1-pentene and 2,4,4-trimethyl-2-pentene.

W. Metcalfe, W. J. Pitz, H. J. Curran, J. P. Orme, J. M. Simmie, C. K. Westbrook
The Development of a Detailed Chemical Kinetic Mechanism for Diisobutylene and Comparison to Shock Tube Ignition Times, Proc. Combust. Inst., 31:377–384 (2007).

Ketones

Acetone

Acetone ignition delay and stretch-free laminar flame speed measurements have been carried out and a kinetic model developed to simulate these and literature data for acetone and for ketene, which was found to be an important intermediate in its oxidation. The mechanism has been based on one originally devised for dimethyl ether and modified through validation of the hydrogen, carbon monoxide and methane sub-mechanisms. Acetone oxidation in argon was studied behind reflected shock waves in the temperature range 1340–1930 K, at 1 atm and at equivalence ratios of 0.5, 1 and 2; it is shown that the addition of up to 15% acetone to a stoichiometric n-heptane mixture has no effect on the combustion properties. Flame speeds at 298 K and 1 atm in air were measured in a spherical bomb; a maximum flame speed of approximately 35 cm s −1 at phi = 1.1 is indicated.

S. Pichon, G. Black, N. Chaumeix, M. Yahyaoui, H. J. Curran, J. M. Simmie, R. Donohue
The Combustion Chemistry of a Fuel Tracer: measured flame speeds and ignition delays and a detailed chemical kinetic model for the oxidation of acetone Comb. Flame, Volume 156, Issue 2, February 2009, Pages 494– 504.

Correction to manuscript: In the paper we discuss a unimolecular decomposition rate constant of 7 .018×10 19 T −1. 57 exp (−42 ,617 /T ) s 1. This should read 7 .018×10 21 T −1. 57 exp (−42 ,617 /T ) s 1 and is correct in the mechanism given below.

3-Pentanone

The paper listed below refers to the work from which the mechanism is derived. Please cite this paper if referring to the mechanism.

Z. Serinyel, N. Chaumeix, G. Black, J. M. Simmie, H. J. Curran
Experimental and Chemical Kinetic Modeling Study of 3-Pentanone Oxidation Journal of Physical Chemistry A (2010) 114 (46) 12176–12186.