An optimization-based approach to detailed chemistry tabulation: Automated progress variable definition

Detailed chemistry tabulations built from canonical combustion problems, such as premixed or diffusion flamelets, have been the subject of multiple studies. Chemical look-up table construction strategies may rely on the definition of progress variables, which are usually obtained from combination of...

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Published in:	Combustion and flame Vol. 160; no. 4; pp. 776 - 785
Main Authors:	Niu, Yi-Shuai, Vervisch, Luc, Tao, Pham Dinh
Format:	Journal Article
Language:	English
Published:	Amsterdam Elsevier Inc 01.04.2013 Elsevier
Subjects:	Applied sciences Automated chemical speciation Combustion Combustion. Flame Construction Derivatives Detailed chemistry tabulation Energy Energy. Thermal use of fuels Engineering Sciences Exact sciences and technology Flamelets Fluids mechanics gases Ignition kerosene Mechanics Methane Progress variables Tabulation Theoretical studies. Data and constants. Metering Trajectories Turbulent combustion modeling Detailed chemistry tabulation Flamelets Progress variables Turbulent combustion modeling Methane Laminar flame Hydrocarbon Ignition Kerosene Turbulent combustion Flame propagation Heptane Modeling Optimization Cool flame Spontaneous combustion Accuracy Flame structure Fuel mixture
ISSN:	0010-2180, 1556-2921
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Abstract	Detailed chemistry tabulations built from canonical combustion problems, such as premixed or diffusion flamelets, have been the subject of multiple studies. Chemical look-up table construction strategies may rely on the definition of progress variables, which are usually obtained from combination of reactants and final products mass fractions. Finding a progress variable such that all relevant species can be retrieved from knowledge of it is not always straightforward; especially for fuel mixtures composed of more than a single hydrocarbon, or for simpler fuels but under conditions where the global reaction progress is not continuous, as in the case of cool-flame ignition. To overcome these difficulties, automated methods are discussed for defining progress by variables in which all species of a chemical scheme, even minor ones, are involved. This is done by formulating constraints applied to progress variable definition: they should evolve in a monotonic manner from fresh to burnt gases and the species derivative in progress variable space should stay moderate for tabulation accuracy. This set of constraints is discretized along chemical trajectories observed in laminar canonical flames, to be formulated in terms of an ensemble of inequalities, which are solved using optimization tools. The outcome is a set of weighting coefficients to be applied to every species of the detailed chemical scheme, in order to construct the progress -variable space. The methods are successfully applied to methane and kerosene premixed flamelets and to n-heptane self-ignition, under conditions with cool-flame effects.
AbstractList	Detailed chemistry tabulations built from canonical combustion problems, such as premixed or diffusion flamelets, have been the subject of multiple studies. Chemical look-up table construction strategies may rely on the definition of progress variables, which are usually obtained from combination of reactants and final products mass fractions. Finding a progress variable such that all relevant species can be retrieved from knowledge of it is not always straightforward; especially for fuel mixtures composed of more than a single hydrocarbon, or for simpler fuels but under conditions where the global reaction progress is not continuous, as in the case of cool-flame ignition. To overcome these difficulties, automated methods are discussed for defining progress by variables in which all species of a chemical scheme, even minor ones, are involved. This is done by formulating constraints applied to progress variable definition: they should evolve in a monotonic manner from fresh to burnt gases and the species derivative in progress variable space should stay moderate for tabulation accuracy. This set of constraints is discretized along chemical trajectories observed in laminar canonical flames, to be formulated in terms of an ensemble of inequalities, which are solved using optimization tools. The outcome is a set of weighting coefficients to be applied to every species of the detailed chemical scheme, in order to construct the progress -variable space. The methods are successfully applied to methane and kerosene premixed flamelets and to n-heptane self-ignition, under conditions with cool-flame effects.
Author	Vervisch, Luc Tao, Pham Dinh Niu, Yi-Shuai
Author_xml	– sequence: 1 givenname: Yi-Shuai surname: Niu fullname: Niu, Yi-Shuai organization: LMI, Normandie Université, Institut National des Sciences Appliquées de Rouen, France – sequence: 2 givenname: Luc surname: Vervisch fullname: Vervisch, Luc email: vervisch@coria.fr organization: CORIA – CNRS, Normandie Université, INSA de Rouen, Technopole du Madrillet, BP 8, 76801 Saint-Etienne-du-Rouvray, France – sequence: 3 givenname: Pham Dinh surname: Tao fullname: Tao, Pham Dinh organization: LMI, Normandie Université, Institut National des Sciences Appliquées de Rouen, France
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Keywords	Detailed chemistry tabulation Flamelets Progress variables Turbulent combustion modeling Methane Laminar flame Hydrocarbon Ignition Kerosene Turbulent combustion Flame propagation Heptane Modeling Optimization Cool flame Spontaneous combustion Accuracy Flame structure Fuel mixture
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Snippet	Detailed chemistry tabulations built from canonical combustion problems, such as premixed or diffusion flamelets, have been the subject of multiple studies....
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SubjectTerms	Applied sciences Automated chemical speciation Combustion Combustion. Flame Construction Derivatives Detailed chemistry tabulation Energy Energy. Thermal use of fuels Engineering Sciences Exact sciences and technology Flamelets Fluids mechanics gases Ignition kerosene Mechanics Methane Progress variables Tabulation Theoretical studies. Data and constants. Metering Trajectories Turbulent combustion modeling
Title	An optimization-based approach to detailed chemistry tabulation: Automated progress variable definition
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