Hydrogen oxidation at high pressure and intermediate temperatures: Experiments and kinetic modeling

Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander; Glarborg, Peter

doi:10.1016/j.proci.2014.05.101

Cited by 95 publications

(64 citation statements)

References 36 publications

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“…For hydrogen combustion, all data that were used in the modeling study of Olm et al and during the development of our optimized hydrogen combustion mechanism were also considered here. New experimental data were added from Hashemi et al . Altogether 770 ignition delay measurements from shock tubes (53 data sets), 229 ignition delay measurements from rapid compression machines (RCMs) (20 data sets), 443 concentration measurements from flow reactors (17 data sets), 152 concentration measurements from jet‐stirred reactors (JSRs) (9 data sets), and 631 laminar burning velocity measurements (73 data sets) relevant to hydrogen combustion were used in this study.…”

Section: Collection Of Indirect Experimental Datamentioning

confidence: 99%

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Varga

Olm

Nagy

et al. 2016

Int. J. Chem. Kinet.

137

134

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A comprehensive and hierarchical optimization of a joint hydrogen and syngas combustion mechanism has been carried out. The Kéromnès et al. (Combust Flame, 2013, 160, 995–1011) mechanism for syngas combustion was updated with our recently optimized hydrogen combustion mechanism (Varga et al., Proc Combust Inst, 2015, 35, 589–596) and optimized using a comprehensive set of direct and indirect experimental data relevant to hydrogen and syngas combustion. The collection of experimental data consisted of ignition measurements in shock tubes and rapid compression machines, burning velocity measurements, and species profiles measured using shock tubes, flow reactors, and jet‐stirred reactors. The experimental conditions covered wide ranges of temperatures (800–2500 K), pressures (0.5–50 bar), equivalence ratios (ϕ = 0.3–5.0), and C/H ratios (0–3). In total, 48 Arrhenius parameters and 5 third‐body collision efficiency parameters of 18 elementary reactions were optimized using these experimental data. A large number of directly measured rate coefficient values belonging to 15 of the reaction steps were also utilized. The optimization has resulted in a H2/CO combustion mechanism, which is applicable to a wide range of conditions. Moreover, new recommended rate parameters with their covariance matrix and temperature‐dependent uncertainty ranges of the optimized rate coefficients are provided. The optimized mechanism was compared to 19 recent hydrogen and syngas combustion mechanisms and is shown to provide the best reproduction of the experimental data.

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Section: Collection Of Indirect Experimental Datamentioning

confidence: 99%

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Varga

Olm

Nagy

et al. 2016

Int. J. Chem. Kinet.

137

134

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“…The starting mechanism and corresponding thermodynamic properties were drawn from previous mechanisms for high‐pressure oxidation of small hydrocarbons . The thermodynamic properties for selected species are shown in Table , while Table lists key reactions in the C 2 H 2 oxidation scheme.…”

Section: Detailed Kinetic Modelmentioning

confidence: 99%

“…The objective of the present study is to develop and evaluate a detailed chemical kinetic model for oxidation of acetylene at high pressure and intermediate temperatures. The model draws on previous work on the high‐pressure, medium temperature oxidation of small hydrocarbons and alcohols , as well as recent results in atmospheric chemistry. The rate constants for the reactions of acetylene with HO 2 and O 2 are investigated from theory.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Kinetic Modeling Study of C₂H₂ Oxidation at High Pressure

Giménez-López

Rasmussen

Hashemi

et al. 2016

Int J of Chemical Kinetics

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A detailed chemical kinetic model for oxidation of C 2 H 4 in the intermediate temperature range and high pressure has been developed and validated experimentally. New ab initio calculations and RRKM analysis of the important C 2 H 3 + O 2 reaction was was used to obtain rate coefficients over a wide range of conditions (0.003-100 bar, 200-3000 K). The results indicate that at 60 bar vinyl peroxide, rather than CH 2 O and HCO, is the dominant product.The experiments, involving C 2 H 4 /O 2 mixtures diluted in N 2 , were carried out in a high pressure flow reactor at 600-900 K and 60 bar, varying the reaction stoichiometry from very lean to fuel-rich conditions. Model predictions are generally satisfactory. The governing reaction mechanisms are outlined based on calculations with the kinetic model. Under the investigated conditions the oxidation pathways for C 2 H 4 are more complex than those prevailing at higher temperatures and lower pressures. The major differences are the importance of the hydroxyethyl (CH 2 CH 2 OH) and 2-hydroperoxyethyl 1 (CH 2 CH 2 OOH) radicals, formed from addition of OH and HO 2 to C 2 H 4 , and vinyl peroxide, formed from C 2 H 3 + O 2 . Hydroxyethyl is oxidized through the peroxide HOCH 2 CH 2 OO (lean conditions) or through ethenol (low O 2 concentration), while 2-hydroperoxyethyl is converted through oxirane. [2][3][4][5][6][7], shock tubes [8][9][10][11][12] and premixed laminar flames [13][14][15][16][17], covering a wide range of stoichiometries and temperatures. Most of the reported work, however, have been carried out at near atmospheric pressure. A few results are available from flow reactor studies at 5-10 bar [6], but despite their relevance for the chemistry in engines, gas turbines, and gas-to-liquid processes, data at high pressures are limited.The objective of the present study is to obtain experimental results for the oxidation of C 2 H 4 at high pressure (60 bar) as functions of temperature (600-900 K) and stoichiometry (lean to fuel-rich) and analyze them in terms of a detailed chemical kinetic model. The oxidation pathways for C 2 H 4 under these conditions are different from those prevailing at higher temperatures and lower pressures and the results of the current work help to extend the validation range for chemical kinetic modeling of C 2 H 4 oxidation. This paper is part of a series investigating the high-pressure, medium temperature oxidation of simple fuels: previously work has been reported for CO/H 2 , CH 4 , and CH 4 /C 2 H 6 mixtures [18,19]. The present kinetic model draws on this work, as well as recent results in tropospheric chemistry. Furthermore, the important reaction of C 2 H 3 with O 2 was characterized from ab initio calculations over a wide range of pressure and temperature. 3 ExperimentalThe experimental setup is a laboratory-scale high pressure laminar flow reactor designed to approximate plug-flow. The setup is described in detail elsewhere [18] and only a brief description is provided here. The system enables well-defined investigations of...

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“…In the present study, the starting mechanism and corresponding thermodynamic properties were drawn from recent work by the authors on oxidation of H 2 , CO and C 1 /C 2 hydrocarbons [27][28][29][30]. Both the thermochemistry and the HOCHO oxidation subset of the mechanism were carefully updated.…”

Section: Detailed Kinetic Modelmentioning

confidence: 99%

Ab initio and kinetic modeling studies of formic acid oxidation

Marshall

Glarborg

2015

Proceedings of the Combustion Institute

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Hydrogen oxidation at high pressure and intermediate temperatures: Experiments and kinetic modeling

Cited by 95 publications

References 36 publications

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Experimental and Kinetic Modeling Study of C₂H₂ Oxidation at High Pressure

Ab initio and kinetic modeling studies of formic acid oxidation

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Hydrogen oxidation at high pressure and intermediate temperatures: Experiments and kinetic modeling

Cited by 95 publications

References 36 publications

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure

Ab initio and kinetic modeling studies of formic acid oxidation

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Experimental and Kinetic Modeling Study of C₂H₂ Oxidation at High Pressure