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Research Papers: Gas Turbines: Cycle Innovations

Systematic Reduction of Detailed Chemical Reaction Mechanisms for Engine Applications

[+] Author and Article Information
Lars Seidel

Thermodynamics and Thermal
Process Engineering,
Brandenburg University of Technology,
Siemens-Halske-Ring 8,
Cottbus D-03046, Germany
e-mail: lars.seidel@tdtvt.de

Corinna Netzer

Thermodynamics and Thermal
Process Engineering,
Brandenburg University of Technology,
Siemens-Halske-Ring 8,
Cottbus D-03046, Germany
e-mail: corinna.netzer@b-tu.de

Martin Hilbig

Thermodynamics and Thermal
Process Engineering,
Brandenburg University of Technology,
Siemens-Halske-Ring 8,
Cottbus D-03046, Germany
e-mail: martin.hilbig@b-tu.de

Fabian Mauss

Thermodynamics and Thermal
Process Engineering,
Brandenburg University of Technology,
Siemens-Halske-Ring 8,
Cottbus D-03046, Germany
e-mail: fabian.mauss@tdtvt.de

Christian Klauer

LOGE Deutschland GmbH,
Technology and Research Centre,
Burger Chaussee 25,
Cottbus D-03044, Germany
e-mail: cklauer@loge.se

Michał Pasternak

LOGE Deutschland GmbH,
Technology and Research Centre,
Burger Chaussee 25,
Cottbus D-03044, Germany
e-mail: mpasternak@loge.se

Andrea Matrisciano

Department of Applied Mechanics,
Chalmers University of Technology,
Hörsalsvägen 7a,
Göteborg SE-412 96, Sweden
e-mail: andmatr@chalmers.se

1Corresponding author.

Contributed by the Cycle Innovations Committee of ASME for publication in the JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER. Manuscript received January 26, 2017; final manuscript received February 6, 2017; published online April 11, 2017. Editor: David Wisler.

J. Eng. Gas Turbines Power 139(9), 091701 (Apr 11, 2017) (9 pages) Paper No: GTP-17-1030; doi: 10.1115/1.4036093 History: Received January 26, 2017; Revised February 06, 2017

In this work, we apply a sequence of concepts for mechanism reduction on one reaction mechanism including novel quality control. We introduce a moment-based accuracy rating method for species profiles. The concept is used for a necessity-based mechanism reduction utilizing 0D reactors. Thereafter a stochastic reactor model for internal combustion engines is applied to control the quality of the reduced reaction mechanism during the expansion phase of the engine. This phase is sensitive on engine out emissions, and is often not considered in mechanism reduction work. The proposed process allows to compile highly reduced reaction schemes for computational fluid dynamics application for internal combustion engine simulations. It is demonstrated that the resulting reduced mechanisms predict combustion and emission formation in engines with accuracies comparable to the original detailed scheme.

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References

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Figures

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Fig. 1

General reduction concept using 0D and 1D reactors for reduction, SRM engine model for validation under engine conditions, and final application of the reduced scheme in CFD modeling

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Fig. 2

Ignition delay times (τ) for n-heptane/air in a shock tube. Upper: experiments at 13.5 bar solid symbols [20]; open symbols [21]. Lower: 40 ± 2 bar. Experiments: solid symbols for ϕ=0.5, ϕ=1.0 [22], and for ϕ=2.0 [20], open symbols [21]; solid lines: model predictions using detailed scheme, dotted line using lumped scheme.

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Fig. 3

Mole fraction in a premixed fuel-rich (ϕ=1.69) low pressure (40 mbar) flame [1]. Lines: model predictions imposing experimental temperature profile. Solid lines: detailed scheme, dotted line using lumped scheme.

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Fig. 4

Laminar flame speed for n-heptane/air mixtures. Open symbols: experiments at 298 K and 1 atm [1518]; asterisks: 19.7 atm and 373 K [19]. Solid lines: detailed scheme, dotted line using lumped scheme.

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Fig. 5

Predicted CO and CO2 profiles using the lumped (symbols) and 78 species/347 reactions (lines) mechanism. Simulation at 13.5 bar, 800 K and ϕ=3.0 using air as oxidizer in homogeneous constant pressure reactor. The calculated expected value and variance for both schemes are given in the legend.

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Fig. 6

Flow chart depicting the loop for identifying and removing species and reactions

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Fig. 7

Ignition delay times (τ) for n-heptane/air in a shock tube. Solid lines: model predictions using detailed scheme, dotted line using 87 species/347 reactions scheme. For conditions and references, see Fig. 2.

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Fig. 8

Comparison of predicted and experimental pressure trace using two mechanisms with 87 species/345 reactions (A) or 347 reactions (B). Mechanism A was identified as failed reduction step not suitable for engine simulation and is discarded.

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Fig. 9

Predicted (SRM model) pressure trace and rate of heat release calculation using the detailed, lumped, and 56 species mechanism versus experimental values

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Fig. 10

Predicted (SRM model) and measured exhaust out emissions using detailed, lumped and 56 species mechanism versus experimental values

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Fig. 11

Ignition delay times (τ) for n-heptane/air in a shock tube. Solid lines: model predictions using detailed scheme, dotted line using the 56 species/206 reactions scheme. For conditions and references, see Fig. 2.

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Fig. 12

Mole fractions in a premixed fuel-rich (ϕ=1.69) low-pressure (40 mbar) flame [1]. Model predictions imposing the measured temperature profile. Solid lines: detailed scheme; dotted lines: using the 56 species/206 reactions scheme.

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Fig. 13

Laminar flame speed for n-heptane/air mixtures. Open symbols: experiments at 298 K and 1 atm [1518]; asterisks: 19.7 atm and 373 K [19]. Solid lines: detailed scheme, dotted line using the 56 species/206 reactions schemes.

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Fig. 14

Predicted (CFD) pressure trace (left axis) and rate of heat release (right axis) using detailed, lumped and 56 species mechanism versus experimental values

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Fig. 15

Predicted CO2 (left axis, upper lines) and CO (right axis, lower lines) traces using detailed, lumped and 56 species mechanism

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Fig. 16

Predicte NO (left axis, upper lines) and NO2 (right axis, lower lines) traces using detailed, lumped, and 56 species mechanism

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Fig. 17

Predicted C2H2 (left axis, upper lines) and CH4 (right axis, lower lines) traces using detailed, lumped, and 56 species mechanism

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Fig. 18

Predicted (CFD) exhaust out CO2 versus experiment. Transparent bars show the CO2 concentrations after the correction using the differences in H/C-ratio in experiment and simulation.

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