TY - JOUR

T1 - Numerical optimisation for model evaluation in combustion kinetics

AU - Fischer, Marc

AU - Jiang, Xi

N1 - 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

PY - 2015/10/15

Y1 - 2015/10/15

N2 - 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.

AB - 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.

KW - Optimising

KW - Modelling

KW - Combustion

KW - Chemical kinetics

U2 - 10.1016/j.apenergy.2015.05.002

DO - 10.1016/j.apenergy.2015.05.002

M3 - Journal article

VL - 156

SP - 793

EP - 803

JO - Applied Energy

JF - Applied Energy

SN - 0306-2619

ER -