Mechanism Library

J.E. Shepherd
Explosion Dynamics Laboratory

Here are a selection of Chemkin-II format reaction mechanism files that we have used in our research. No claims are made as to the appropriateness or accuracy of the mechanisms, or even to the fidelity to the original literature sources. In some cases, reactions had to modified or species added/removed in order to make the mechanism work. For the most part, modifications or interpretations of the original data are commented within each mechanism file. In order to use these with the Chemkin-II software, it is necessary to use the thermodynamic database provided with Chemkin-II, in addition to the thermo data specified at the front of each file. In addition, some mechanisms are so large that it may be necessary to modify your array dimensions within Chemkin to accomodate the large number of reactions and species.

Validation of some of these mechanisms against shock tube data is discussed in [1] for problems involving N₂O, H₂, and CH₄. Validation for H₂-, C₂H₄-, and C₃H₈-air/O₂ mixtures is discussed in [17].

The mechanisms listed below have been successfully processed by the Chemkin interpreter on our system, and the output is available here for comparison. The interpreter output file names are fairly self-explanatory, based on the mechanism file names with ``.out'' appended. In most cases, the Chemkin thermodynamic database was used, but in cases where a special thermodynamic data file was provided with the mechanism, it was used instead.

Mechanism	Source	Notes
lutz88	[13] and [14]	Validation is given in [13] report for 2H2+O2+47Ar at 1.1 and 2.2 atm and 900-1300 K, and CH4+2O2+25.6Ar at 8E-3 g/cm3 and 1600-2150 K. [14] claims usefulness for H2, CH4, C2H2, C2H4, and C2H6 combustion.
allen	[2]	H2-N2O mechanism, validation discussed in [1].
baulch	[3], [4], and [5]	H2-O2 mechanism, validation discussed in [1].
benzene	[10]	Benzene oxidation, validation found in [10].
fujii	[8] and [7]	Ammonia and CO/N2O oxidation, validation discussed in [1].
glassman	[9]	Composite mechanism for small HC oxidation.
gri1.2	[6]	GRI Mechanism version 1.2 for combustion of natural gas, without nitrogen chemistry. This mechanism is distributed with several supporting files. Also see the GRI-Mech home page. Version 1.2 of the GRI mechanism was superseded by Version 2.11, by the addition of nitrogen chemistry, and that was in turn superceded by Version 3.0 which includes propane and C2 species. Version 1.2 is still available because it is a smaller (faster) mechanism where nitrogen chemistry is unimportant. Note: the GRI thermodynamic database, as provided, contains a comment header that must be removed in order for the Chemkin interpreter to use it.
gri2.11	[6]	GRI Mechanism version 2.11 for combustion of natural gas, including some nitrogen chemistry. This mechanism is distributed with several supporting files. Also see the GRI-Mech home page. Note: the GRI thermodynamic database, as provided, contains a comment header that must be removed in order for the Chemkin interpreter to use it.
lindstedt	[11] and [12]	Ammonia oxidation, see [1] for validation
mill-bow89A	[15]	Hydrocarbon combustion mechanism from Appendix A of [15]. See [1] for validation.
mill-bow89B	[15]	Ammonia oxidation mechanism from Appendix B of [15]. See [1] for validation. WARNING: this mechanism does not have a generic NH3 dissociation reaction, so it is not good for shock calculations. It may be ok where plenty of radicals are present to attack the NH3, such as in flames.
mill-bow89AB	[15]	Combined hydrocarbon and ammonia oxidation mechanisms. Since some reactions are duplicated in Appendices A and B, the combination is the Appendix A mechanism with unique reactions from Appendix B added on. See [1]for validation
mill_smook	[16]	Hydrocarbon and ammonia oxidation mechanism. Predecessor to mill-bow89 mechanism. See [1]for validation
yetter	[18]	Carbon monoxide / hydrogen / oxygen mechanism. Validation was reported by [18] for 823-2870 K, $\phi$=0.0005-6.0, and 0.3-2.2 atm. A couple of reactions rates were not given in a form usable by Chemkin, so they have been fit to an Arrhenius form.

 

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