An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures

Keromnes, Alan; Metcalfe, Wayne K.; Heufer, Karl A.; Donohoe, Nicola; Das, Apurba K.; Sung, Chih -Jen; Herzler, Jurgen; Naumann, Clemens; Griebel, Peter; Mathieu, Olivier; Krejci, Michael C.; Petersen, Eric L.; Pitz, William J.; Curran, Henry J.

doi:10.1016/j.combustflame.2013.01.001

An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures

Journal Article · Tue Mar 12 00:00:00 EDT 2013 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2013.01.001· OSTI ID:1342998

Keromnes, Alan ^[1]; Metcalfe, Wayne K. ^[1]; Heufer, Karl A. ^[1]; Donohoe, Nicola ^[1]; Das, Apurba K. ^[2]; Sung, Chih -Jen ^[3]; Herzler, Jurgen ^[4]; Naumann, Clemens ^[4]; Griebel, Peter ^[4]; Mathieu, Olivier ^[5]; Krejci, Michael C. ^[5]; Petersen, Eric L. ^[5]; Pitz, William J. ^[6]; Curran, Henry J. ^[1]

National Univ. of Ireland, Galway (Ireland)
Case Western Reserve Univ., Cleveland, OH (United States); Univ. of Connecticut, Storrs, CT (United States)
Univ. of Connecticut, Storrs, CT (United States)
German Aerospace Center (DLR), Stuttgart (Germany)
Texas A & M Univ., College Station, TX (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

The oxidation of syngas mixtures was investigated experimentally and simulated with an updated chemical kinetic model. Ignition delay times for H₂/CO/O₂/N₂/Ar mixtures have been measured using two rapid compression machines and shock tubes at pressures from 1 to 70 bar, over a temperature range of 914–2220 K and at equivalence ratios from 0.1 to 4.0. Results show a strong dependence of ignition times on temperature and pressure at the end of the compression; ignition delays decrease with increasing temperature, pressure, and equivalence ratio. The reactivity of the syngas mixtures was found to be governed by hydrogen chemistry for CO concentrations lower than 50% in the fuel mixture. For higher CO concentrations, an inhibiting effect of CO was observed. Flame speeds were measured in helium for syngas mixtures with a high CO content and at elevated pressures of 5 and 10 atm using the spherically expanding flame method. A detailed chemical kinetic mechanism for hydrogen and H₂/CO (syngas) mixtures has been updated, rate constants have been adjusted to reflect new experimental information obtained at high pressures and new rate constant values recently published in the literature. Experimental results for ignition delay times and flame speeds have been compared with predictions using our newly revised chemical kinetic mechanism, and good agreement was observed. In the mechanism validation, particular emphasis is placed on predicting experimental data at high pressures (up to 70 bar) and intermediate- to high-temperature conditions, particularly important for applications in internal combustion engines and gas turbines. The reaction sequence H₂ + HO˙₂ ↔ H˙+H₂O₂ followed by H₂O₂(+M) ↔ O˙H+O˙H(+M) was found to play a key role in hydrogen ignition under high-pressure and intermediate-temperature conditions. The rate constant for H₂+HO˙₂ showed strong sensitivity to high-pressure ignition times and has considerable uncertainty, based on literature values. As a result, a rate constant for this reaction is recommended based on available literature values and on our mechanism validation.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1342998

Alternate ID(s):: OSTI ID: 1105440
OSTI ID: 1382687

Report Number(s):: LLNL-JRNL--588374

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 6 Vol. 160; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Combustion kinetic model development using surrogate model similarity method Wang, Jiaxing; Li, Shuang; Yang, Bin Taylor & Francis https://doi.org/10.6084/m9.figshare.6115919.v1	text	January 2018

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30 DIRECT ENERGY CONVERSION
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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hydrogen
ignition delay times
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An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures

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