Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach

Carsten Olm, Tamás Varga, Éva Valkó, Sandra Hartl, Christian Hasse, T. Turányi

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

A detailed reaction mechanism for ethanol combustion was developed for describing ignition, flame propagation, and species concentration profiles with high accuracy. Starting from a modified version of the ethanol combustion mechanism of Saxena and Williams (Proc. Combust. Inst. 2007, 31, 1149-1156) and adopting the H2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (Int. J. Chem. Kinet. 2016, in press), an optimization of 54 Arrhenius parameters of 16 important elementary C1/C2 reactions was performed using several thousand direct and indirect measurement data points as well as the results of theoretical determinations of reaction rate coefficients. The final optimized mechanism was compared to 16 reaction mechanisms that have been used for the simulation of ethanol combustion with respect to the accuracy in reproducing the available experimental data, including measurements of ignition delay times in shock tubes (444 data points in 39 data sets) and rapid compression machines (20/3), laminar burning velocity measurements (1011/124), and species profiles measured using flow reactors (1750/23), jet-stirred reactors (398/6) and shock tubes (8871/14). In addition to providing best fitted values for 54 Arrhenius parameters, the covariance matrix of the optimized parameters was calculated, which provides a description of the temperature-dependent ranges of uncertainty for each of the optimized rate coefficients.

Original languageEnglish
JournalInternational Journal of Chemical Kinetics
DOIs
Publication statusAccepted/In press - 2016

Fingerprint

ethyl alcohol
Ethanol
optimization
Shock
Shock tubes
shock tubes
ignition
Ignition
Carbon Monoxide
Uncertainty
reactors
Hydrogen
Joints
synthesis gas
flame propagation
coefficients
profiles
Covariance matrix
Temperature
velocity measurement

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Biochemistry

Cite this

Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach. / Olm, Carsten; Varga, Tamás; Valkó, Éva; Hartl, Sandra; Hasse, Christian; Turányi, T.

In: International Journal of Chemical Kinetics, 2016.

Research output: Contribution to journalArticle

@article{d0454965ce5246ea9c05644a948f6e3f,
title = "Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach",
abstract = "A detailed reaction mechanism for ethanol combustion was developed for describing ignition, flame propagation, and species concentration profiles with high accuracy. Starting from a modified version of the ethanol combustion mechanism of Saxena and Williams (Proc. Combust. Inst. 2007, 31, 1149-1156) and adopting the H2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (Int. J. Chem. Kinet. 2016, in press), an optimization of 54 Arrhenius parameters of 16 important elementary C1/C2 reactions was performed using several thousand direct and indirect measurement data points as well as the results of theoretical determinations of reaction rate coefficients. The final optimized mechanism was compared to 16 reaction mechanisms that have been used for the simulation of ethanol combustion with respect to the accuracy in reproducing the available experimental data, including measurements of ignition delay times in shock tubes (444 data points in 39 data sets) and rapid compression machines (20/3), laminar burning velocity measurements (1011/124), and species profiles measured using flow reactors (1750/23), jet-stirred reactors (398/6) and shock tubes (8871/14). In addition to providing best fitted values for 54 Arrhenius parameters, the covariance matrix of the optimized parameters was calculated, which provides a description of the temperature-dependent ranges of uncertainty for each of the optimized rate coefficients.",
author = "Carsten Olm and Tam{\'a}s Varga and {\'E}va Valk{\'o} and Sandra Hartl and Christian Hasse and T. Tur{\'a}nyi",
year = "2016",
doi = "10.1002/kin.20998",
language = "English",
journal = "International Journal of Chemical Kinetics",
issn = "0538-8066",
publisher = "John Wiley and Sons Inc.",

}

TY - JOUR

T1 - Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach

AU - Olm, Carsten

AU - Varga, Tamás

AU - Valkó, Éva

AU - Hartl, Sandra

AU - Hasse, Christian

AU - Turányi, T.

PY - 2016

Y1 - 2016

N2 - A detailed reaction mechanism for ethanol combustion was developed for describing ignition, flame propagation, and species concentration profiles with high accuracy. Starting from a modified version of the ethanol combustion mechanism of Saxena and Williams (Proc. Combust. Inst. 2007, 31, 1149-1156) and adopting the H2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (Int. J. Chem. Kinet. 2016, in press), an optimization of 54 Arrhenius parameters of 16 important elementary C1/C2 reactions was performed using several thousand direct and indirect measurement data points as well as the results of theoretical determinations of reaction rate coefficients. The final optimized mechanism was compared to 16 reaction mechanisms that have been used for the simulation of ethanol combustion with respect to the accuracy in reproducing the available experimental data, including measurements of ignition delay times in shock tubes (444 data points in 39 data sets) and rapid compression machines (20/3), laminar burning velocity measurements (1011/124), and species profiles measured using flow reactors (1750/23), jet-stirred reactors (398/6) and shock tubes (8871/14). In addition to providing best fitted values for 54 Arrhenius parameters, the covariance matrix of the optimized parameters was calculated, which provides a description of the temperature-dependent ranges of uncertainty for each of the optimized rate coefficients.

AB - A detailed reaction mechanism for ethanol combustion was developed for describing ignition, flame propagation, and species concentration profiles with high accuracy. Starting from a modified version of the ethanol combustion mechanism of Saxena and Williams (Proc. Combust. Inst. 2007, 31, 1149-1156) and adopting the H2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (Int. J. Chem. Kinet. 2016, in press), an optimization of 54 Arrhenius parameters of 16 important elementary C1/C2 reactions was performed using several thousand direct and indirect measurement data points as well as the results of theoretical determinations of reaction rate coefficients. The final optimized mechanism was compared to 16 reaction mechanisms that have been used for the simulation of ethanol combustion with respect to the accuracy in reproducing the available experimental data, including measurements of ignition delay times in shock tubes (444 data points in 39 data sets) and rapid compression machines (20/3), laminar burning velocity measurements (1011/124), and species profiles measured using flow reactors (1750/23), jet-stirred reactors (398/6) and shock tubes (8871/14). In addition to providing best fitted values for 54 Arrhenius parameters, the covariance matrix of the optimized parameters was calculated, which provides a description of the temperature-dependent ranges of uncertainty for each of the optimized rate coefficients.

UR - http://www.scopus.com/inward/record.url?scp=84971351182&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84971351182&partnerID=8YFLogxK

U2 - 10.1002/kin.20998

DO - 10.1002/kin.20998

M3 - Article

JO - International Journal of Chemical Kinetics

JF - International Journal of Chemical Kinetics

SN - 0538-8066

ER -