Uncertainty analysis of updated hydrogen and carbon monoxide oxidation mechanisms

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

Uncertainty analysis was used to investigate H2/air and wet CO/air combustion mechanisms. The hydrogen/carbon monoxide submechanism of the Leeds Methane Oxidation Mechanism was updated on the basis of the latest reaction kinetic and thermodynamic data. The updated mechanism was tested against three hydrogen oxidation and two wet CO bulk experiments. Uncertainties of the simulation results, caused by the uncertainties of the kinetic parameters and the heat of formation data, were analysed. The methods used were the local uncertainty analysis and Monte Carlo analysis with Latin hypercube sampling. The simulated flame velocity had a relatively large uncertainty in both hydrogen-air and wet CO flames. In the case of ignition experiments, for both fuels the uncertainties of the simulated ignition delay times were small and comparable with the scatter of the experimental data. There was a good agreement between the simulation results and the measured temperature and concentration profiles of hydrogen oxidation in a flow reactor. However, accurate ignition delay is not a result of the flow reactor experiments. The uncertainty of the required time correction for matching the simulated 50% consumption of H2 to that of the experimental one (corresponding to the simulated ignition delay) was found to be very large. This means that very different parameter sets provide very different ignition delays, but very similar concentration curves after the time correction. Local uncertainty analysis of the wet CO flame revealed that uncertainties of the rate parameters of reactions O2 + H (+M) = HO2 (+M), and CO + OH = CO2 + H cause high uncertainty to the calculated flame velocity, temperature, and peak concentrations of radicals. Reaction H + HO2=H2+O2 also causes high uncertainty for the calculated flame velocity. The uncertainty of the enthalpy of formation of OH is highly responsible for the uncertainty of the calculated peak OH concentration.

Original languageEnglish
Pages (from-to)1273-1280
Number of pages8
JournalProceedings of the Combustion Institute
Volume30
Issue number1
DOIs
Publication statusPublished - 2005

Fingerprint

Uncertainty analysis
Carbon Monoxide
Carbon monoxide
carbon monoxide
ignition
Hydrogen
flames
Oxidation
oxidation
hydrogen
Ignition
air
reactors
causes
heat of formation
temperature profiles
reaction kinetics
time lag
methane
simulation

Keywords

  • CO oxidation
  • H oxidation
  • Mechanism development
  • Uncertainty analysis

ASJC Scopus subject areas

  • Mechanical Engineering
  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Uncertainty analysis of updated hydrogen and carbon monoxide oxidation mechanisms. / Zsély, I.; Zádor, J.; Turányi, T.

In: Proceedings of the Combustion Institute, Vol. 30, No. 1, 2005, p. 1273-1280.

Research output: Contribution to journalArticle

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abstract = "Uncertainty analysis was used to investigate H2/air and wet CO/air combustion mechanisms. The hydrogen/carbon monoxide submechanism of the Leeds Methane Oxidation Mechanism was updated on the basis of the latest reaction kinetic and thermodynamic data. The updated mechanism was tested against three hydrogen oxidation and two wet CO bulk experiments. Uncertainties of the simulation results, caused by the uncertainties of the kinetic parameters and the heat of formation data, were analysed. The methods used were the local uncertainty analysis and Monte Carlo analysis with Latin hypercube sampling. The simulated flame velocity had a relatively large uncertainty in both hydrogen-air and wet CO flames. In the case of ignition experiments, for both fuels the uncertainties of the simulated ignition delay times were small and comparable with the scatter of the experimental data. There was a good agreement between the simulation results and the measured temperature and concentration profiles of hydrogen oxidation in a flow reactor. However, accurate ignition delay is not a result of the flow reactor experiments. The uncertainty of the required time correction for matching the simulated 50{\%} consumption of H2 to that of the experimental one (corresponding to the simulated ignition delay) was found to be very large. This means that very different parameter sets provide very different ignition delays, but very similar concentration curves after the time correction. Local uncertainty analysis of the wet CO flame revealed that uncertainties of the rate parameters of reactions O2 + H (+M) = HO2 (+M), and CO + OH = CO2 + H cause high uncertainty to the calculated flame velocity, temperature, and peak concentrations of radicals. Reaction H + HO2=H2+O2 also causes high uncertainty for the calculated flame velocity. The uncertainty of the enthalpy of formation of OH is highly responsible for the uncertainty of the calculated peak OH concentration.",
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