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primary topic: On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms

On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms
type: Article
abstract: This work concerns the use of optimization methods to systematically improve the agreement of chemical kinetic combustion models with available experimental pro les. Under many circumstances, chemical kinetic parameters can neither be evaluated analytically from experiments nor accurately calculated through quantum chemistry methods. Thus, optimization methods relying on the numerical solution of the underlying di erential equations (accounting for the experiments) are needed [14]. The program package Kine t has been developed in C++. Based on the software Homrea, for the simulation of gas phase homogeneous systems, it allows the optimization/estimation of parameters against experimental data. It uses four optimization methods, namely an adaptive Random Search (RS), a Genetic Algorithm (GA) and CONDOR and BOBYQA, two optimization programs based on trust regions. Since in many cases several sub-optimal local minima exist, the three local optimization methods (RS, BOBYQA and CONDOR) were globalized through the introduction of random restarts in the parameter space. The classical analysis methods for reaction mechanisms (sensitivity analyses and reaction flow analysis) have proven to be insufficient for identifying the influential parameters suitable for the optimization. Thus, a new method, called "reaction signi cance analysis" has been developed. It shows the in uence of all parameters on the global distance between model prediction and experimental values. Only the parameters having a signi cant influence are candidates for the optimization. Box constraints on each parameter are often not sufficient if several parameters of the same reaction are optimized simultaneously. Consequently, penalty terms were implemented to put constraints on the whole reaction rate coefficient. Numerical tests were created to validate the optimization methods. They use the H2-O2 sub-mechanism of the GRI-mechanism [54]. Arti cial experimental pro les were generared using all initial valu…
date: 2011
status: published
author list: authors
type: EPrint
type: DoctoralThesisEPrint
is part of: repository
has document: On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms (PDF)
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subject: 540 Chemie

On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms (PDF)
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has file: Dissertation_Fischer.pdf
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Marc Fischer
type: Person
given name: Marc
family name: Fischer

On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms (Other)
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On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms (Other)
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On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms (Other)
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On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms (Other)
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primary topic: On the relevance of optimization methods for the systematic improvement of combustionreaction mechanisms

540 Chemie
type: Concept
preferred label: 540 Chemistry and allied sciences @en