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  • AE 2015

    Rights statement: This is the author’s version of a work that was accepted for publication in Applied Energy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Applied Energy, 156, 793–803, 2015 DOI: 10.1016/j.apenergy.2015.05.002

    Accepted author manuscript, 984 KB, PDF document

    Available under license: CC BY-NC-ND: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License

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Numerical optimisation for model evaluation in combustion kinetics

Research output: Contribution to journalJournal article

Published
<mark>Journal publication date</mark>15/10/2015
<mark>Journal</mark>Applied Energy
Volume156
Number of pages11
Pages (from-to)793–803
Publication statusPublished
Early online date16/05/15
Original languageEnglish

Abstract

Numerical optimisation related to the estimation of kinetic parameters and model evaluation is playing an increasing role in combustion as well as in other areas of applied energy research. The present work aims at presenting the current probability-based approaches along applications to real problems of combustion chemical kinetics. The main methods related to model and parameter evaluation have been explicated. An in-house program for the systematic adjustment of kinetic parameters to experimental measurements has been described and numerically validated. The GRI (Gas research institute) mechanism (version 3.0) has been shown to initially lead to results which are greatly at variance with experimental data concerning the combustion of CH3CH3 and C2H6C2H6. A thorough optimisation of all parameters has been performed with respect to these profiles. A considerable improvement could be reached and the new predictions appear to be compatible with the measurement uncertainties. It was also found that neither GRI 3.0 nor three other reaction mechanisms considered during the present work should be employed (without prior far-reaching optimisation) for numerical simulations of combustors and engines where CH3CH3 and C2H6C2H6 play an important role. Overall, this study illustrates the link between optimisation methods and model evaluation in the field of combustion chemical kinetics.

Bibliographic note

This is the author’s version of a work that was accepted for publication in Applied Energy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Applied Energy, 156, 793–803, 2015 DOI: 10.1016/j.apenergy.2015.05.002