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Research Papers: Gas Turbines: Combustion, Fuels, and Emissions

Comparative Analysis of Chemical Kinetic Models Using the Alternate Species Elimination Approach

[+] Author and Article Information
Nathan D. Peters

Mechanical and Aerospace Engineering,
Syracuse University,
Syracuse, NY 13244

Ben Akih-Kumgeh

Mechanical and Aerospace Engineering,
Syracuse University,
Syracuse, NY 13244
e-mail: bakihkum@syr.edu

Jeffrey M. Bergthorson

Mechanical Engineering,
McGill University,
Montreal, QC H3A 0C3, Canada

1Corresponding author.

Contributed by the Combustion and Fuels Committee of ASME for publication in the JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER. Manuscript received July 8, 2014; final manuscript received July 24, 2014; published online September 16, 2014. Editor: David Wisler.

J. Eng. Gas Turbines Power 137(2), 021505 (Sep 16, 2014) (9 pages) Paper No: GTP-14-1332; doi: 10.1115/1.4028388 History: Received July 08, 2014; Revised July 24, 2014

A major thrust in combustion research is the development of chemical kinetic models for computational analysis of various combustion processes. Significant deviations can be seen when comparing predictions of these models against experimentally determined combustion properties over a wide range of operating conditions and mixture strengths. However, these deviations vary from one model to another. It would be insightful in such circumstances to elucidate the species and subchemistry models which lead to the varying prediction ability in various models. In this work, we apply the alternate species elimination (ASE) method to selected mechanisms in order to analyze their predictive ability with respect to propane and syngas combustion. ASE is applied to a homogeneous reactor undergoing ignition. The ranked species of each model are compared based on their normalized changes. We further provide skeletal versions of the various models for propane and syngas combustion analysis. It is observed that this approach provides an easy way to determine the chemical species which are central to the predictive performance of a model in their order of importance. It also provides a direct way to compare the relative importance of chemical species in the models under consideration. Further development and in-depth analysis could provide more information and guidance for model improvement.

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References

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Figures

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Fig. 1

Comparison of selected mechanisms with respect to their prediction of ignition delay times of homogeneous C3H8/O2/Ar. Experiments are from Tang et al. [14].

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Fig. 2

Comparison of selected mechanisms with respect to their prediction of ignition delay times of homogeneous C3H8/O2/Ar. Experiments are from Lam et al. [15].

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Fig. 3

Comparison of selected mechanisms with respect to their prediction of ignition delay times of homogeneous C3H8/O2/Ar. Experiments are from Brown and Thomas [16].

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Fig. 4

Comparison of selected mechanisms with respect to their prediction of laminar burning velocities of premixed flames C3H8/O2/Ar. Experimental data are from Vagelopoulos and Egolfopoulos [17].

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Fig. 5

Normalized changes in ignition delay times plotted against the excluded species index, assigned to reflect decreasing averaged importance of the associated species. Compared are three chemical kinetic models for propane: USC C1–C4 [12], San Diego [11], and Milan [13].

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Fig. 6

Ranked chemical species for propane combustion using the USC mechanism [12], whereby the normalized changes have been determined for homogeneous reactors of propane/air at a pressure of 15 atm, temperature of 1050 K, and equivalence ratios of 0.5, 1.0, and 1.5

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Fig. 7

Comparison of top 25 species in each model for propane combustion

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Fig. 8

Normalized changes in ignition delay times for retained species in the three chemical kinetic models for syngas: USC C1–C4 [12], San Diego [11], and Milan [13]

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Fig. 9

Comparison of propane ignition delay predictions using skeletal models and their respective detailed versions

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Fig. 10

Comparison of propane ignition delay predictions using skeletal models and their respective detailed versions

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Fig. 11

Propane laminar burning velocity predictions of skeletal models compared with those of their detail versions for atmospheric flames at unburned temperatures of 300 K

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Fig. 12

Normalized changes in ignition delay times plotted against the excluded species index, assigned to reflect decreasing averaged importance of the associated species. Compared are three chemical kinetic models for syngas: USC C1–C4 [12], San Diego [11], GRI 3.0 Mech, and Li et al. [19].

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Fig. 13

Normalized changes in ignition delay times for retained species for the three chemical kinetic models for syngas: USC C1–C4 [12], San Diego [11], GRI 3.0 Mech, and Li et al. [19]. Bold line: first 15 species.

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Fig. 14

Comparison of syngas ignition delay predictions using skeletal models and their respective detailed versions. The experimental data are from Krejci et al. [20]. It should be noted that the imposed threshold implies that all species in the Li et al. model are crucial to its performance, hence no skeletal version has been deduced.

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Fig. 15

Comparison of syngas laminar burning velocity predictions using skeletal models and their respective detailed versions. The experimental data are from Krejci et al. [20].

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