An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements

Hong, Zekai; Davidson, David F.; Hanson, Ronald K.

doi:10.1016/j.combustflame.2010.10.002

Cited by 281 publications

(215 citation statements)

References 97 publications

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“…They pointed out also that below 1100 K reaction (R9) affects the ignition delay time significantly. There are two very recent hydrogen reaction mechanisms from Princeton and Stanford universities [16,23]. Both are validated against the latest experimental data.…”

Section: Introductionmentioning

confidence: 95%

“…These measurements are the only available data for hydrogen at high pressure. The comparison of these recent mechanisms with the experimental data showed that the mechanism by Burke et al [16] has a better agreement with experimental data at high pressure than mechanism [23]. Therefore, only the mechanism by Burke et al [16] has been chosen for the tests in this work.…”

Section: Introductionmentioning

confidence: 99%

“…In Figure 2, where the ignition delay times are calculated using the boundary conditions of adiabatic solid walls, the detailed models have a "wrong" trend at low temperatures (large-residence times). At largeresidence time, it is necessary to take into account the real conditions behind reflected shock wave as it was done in [23]. In this case, the actual agreement between the experiments and the detailed models [13,15,16] will be better than on the graph.…”

Section: Validation and Testingmentioning

confidence: 99%

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Verification, Validation, and Testing of Kinetic Mechanisms of Hydrogen Combustion in Fluid-Dynamic Computations

Жуков

2012

ISRN Mechanical Engineering

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A one-step, a two-step, an abridged, a skeletal, and four detailed kinetic schemes of hydrogen oxidation have been tested. A new skeletal kinetic scheme of hydrogen oxidation has been developed. The CFD calculations were carried out using ANSYS CFX software. Ignition delay times and speeds of flames were derived from the computational results. The computational data obtained using ANSYS CFX and CHEMKIN, and experimental data were compared. The precision, reliability, and range of validity of the kinetic schemes in CFD simulations were estimated. The impact of kinetic scheme on the results of computations was discussed. The relationship between grid spacing, time step, accuracy, and computational cost was analyzed.

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Section: Introductionmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Section: Validation and Testingmentioning

confidence: 99%

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Verification, Validation, and Testing of Kinetic Mechanisms of Hydrogen Combustion in Fluid-Dynamic Computations

Жуков

2012

ISRN Mechanical Engineering

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“…Hong et al [66] recently measured the rate coefficient in the temperature range of 1020  1460 K. Hong et al [67] also combined the obtained rate coefficients with room-temperature measurement data and described the temperature dependence of the rate coefficient in a wide range of temperatures by a double Arrhenius expression. They assigned uncertainty of 27 (f=0.10).…”

Section: Reaction R19: H2o2 + Oh = Ho2 + H2omentioning

confidence: 99%

Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems

Nagy

Valkó

Sedyó

et al. 2015

Combustion and Flame

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Re-evaluation of the temperature-dependent uncertainty parameter f(T) of elementary reactions isproposed by considering all available direct measurements and theoretical calculations. A procedure is presented for making f(T) consistent with the form of the recommended Arrhenius expression. The corresponding uncertainty domain of the transformed Arrhenius parameters (ln A, n, E/R) is convex and centrally symmetric around the mean parameter set. The f(T) function can be stored efficiently using the covariance matrix of the transformed Arrhenius parameters.The calculation of the uncertainty of a backward rate coefficient from the uncertainty of the forward rate coefficient and thermodynamic data is discussed. For many rate coefficients, a large number of experimental and theoretical determinations are available, and a normal distribution can be assumed for the uncertainty of ln k. If little information is available for the rate coefficient, equal probability of the transformed Arrhenius parameters within their domain of uncertainty (i.e. uniform distribution) can be assumed. Algorithms are provided for sampling the transformed Arrhenius parameters with either normal or uniform distributions. A suite of computer codes is presented that allows the straightforward application of these methods. For 22 important elementary reactions of the H2 and syngas (wet CO) combustion systems, the Arrhenius parameters and 3 rd body collision efficiencies were collected from experimental, theoretical and review publications. For each elementary reaction, kmin and kmax limits were determined at several temperatures within a defined range of temperature. These rate coefficient limits were used to obtain a consistent uncertainty function f(T) and to calculate the covariance matrix of the transformed Arrhenius parameters.2

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“…Therefore, we also included the AramcoMech 1.3 mechanism by Metcalfe et al [13] in our study, since it is based on a recent O-H model [14] which (unlike the older mechanisms mentioned above) inludes the latest advances in this area, such as, for example, the improved rate constant for the reaction H + O 2 = OH + O [15]. It should be noted that AramcoMech 1.3 does not contain a model for formation of nitrogen oxides (NOx).…”

Section: Mechanism For Oxy-fuel Combustion Of Chmentioning

confidence: 99%

Chemical kinetics mechanism for oxy-fuel combustion of mixtures of hydrogen sulfide and methane

Bongartz

Ghoniem

2015

Combustion and Flame

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Oxy-fuel combustion of sour gas, a mixture of natural gas (essentially methane (CH 4 )), carbon dioxide (CO 2 ), and hydrogen sulfide (H 2 S), could enable the utilization of large natural gas resources, especially when combined with enhanced oil recovery. In this work, a detailed chemical reaction mechanism for oxy-fuel combustion of sour gas is presented. To construct the mechanism, a CH 4 sub-mechanism was chosen based on a comparative validation study for oxy-fuel combustion. This mechanism was combined with a mechanism for H 2 S oxidation, and the sulfur sub-mechanism was then optimized to give better agreement with relevant experiments. The optimization targets included predictions for the laminar burning velocity, ignition delay time, and pyrolysis of H 2 S, and H 2 S oxidation in a flow reactor. The rate parameters of 15 sulfur reactions were varied in the optimization within their respective uncertainties. The optimized combined mechanism was validated against a larger set of experimental data over a wide range of conditions for oxidation of H 2 S and interactions between carbon and sulfur species. Improved overall agreement was achieved through the optimization and all important trends were captured in the modeling results. The optimized mechanism can be used to make qualitative and some quantitative predictions on the combustion behavior of sour gas. The remaining discrepancies highlight the current uncertainties in sulfur chemistry and underline the need for more accurate direct determination of several important rate constants as well as more validation data.

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An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements

Cited by 281 publications

References 97 publications

Verification, Validation, and Testing of Kinetic Mechanisms of Hydrogen Combustion in Fluid-Dynamic Computations

Verification, Validation, and Testing of Kinetic Mechanisms of Hydrogen Combustion in Fluid-Dynamic Computations

Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems

Chemical kinetics mechanism for oxy-fuel combustion of mixtures of hydrogen sulfide and methane

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