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THERMOCHEMICAL MECHANISM OPTIMIZATION FOR ACCURATE PREDICTIONS OF CH CONCENTRATIONS IN PREMIXED FLAMES OF C1-C3 ALKANE FUELS

[+] Author and Article Information
Philippe Versailles

Postdoctoral Researcher, ASME Member, Department of Mechanical Engineering, McGill University, Montréal, Québec, H3A 0C3, Canada
philippe.versailles@mail.mcgill.ca

Graeme M.G. Watson

Combustion Engineer, Siemens Canada Limited, Montréal, Québec H9P 1A5, Canada
graeme.watson@siemens.com

Antoine Durocher

PhD Student, ASME Student Member, Department of Mechanical Engineering, McGill University, Montréal, Québec, H3A 0C3, Canada
antoine.durocher@mail.mcgill.ca

Gilles Bourque

Combustion Key Expert, ASME Fellow, Siemens Canada Limited, Montréal, Québec H9P 1A5, Canada; Adjunct Professor, Department of Mechanical Engineering, McGill University, Montréal, Québec, H3A 0C3, Canada
gilles.bourque@siemens.com
gilles.bourque@mcgill.ca

Jeffrey M. Bergthorson

Associate Professor, ASME Member, Department of Mechanical Engineering, McGill University, Montréal, Québec, H3A 0C3, Canada
jeff.bergthorson@mcgill.ca

1Corresponding author.

ASME doi:10.1115/1.4038416 History: Received July 26, 2017; Revised August 30, 2017

Abstract

Increasingly stringent regulations on NOx emissions are enforced by governments owing to their contribution in the formation of pollutants affecting human health and the environment. The design of low-emission combustors requires thermochemical mechanisms of sufficiently high accuracy. Recently, a comprehensive set of experimental data, collected through laser-based diagnostics in atmospheric, stagnation, premixed flames, was published for all isomers of C1-C4 alkane and alcohol fuels [1-3]. The formation of NO through the flame front via the prompt route was shown to be strongly coupled to the maximum concentration of the methylidyne radical, [CH]peak, and the flow residence time within the CH layer. A proper description of CH formation is then a prerequisite for accurate predictions of NO concentrations in hydrocarbon-air flames. However, a comparison against the experimental data of [3] revealed that modern mechanisms are unable to capture the stoichiometric dependence of [CH]peak and, for a given equivalence ratio, the predictions of different mechanisms span over more than one order of magnitude. This paper presents an optimization of the specific rate of nine elementary reactions included in the San Diego mechanism. A quasi-Newton algorithm is used to minimize an objective function defined as the sum of squares of the relative difference between the numerical and experimental data of [3]. A mechanism properly describing CH formation for lean to rich, C1-C3 alkane-air flames is obtained, which enables accurate predictions of prompt-NO formation over a wide range of equivalence ratios and fuels.

Siemens AG
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