A Shock Tube Study of OH + H2O2→ H2O + HO2and H2O2+ M → 2OH + M using Laser Absorption of H2O and OH

Hong, Zekai; Cook, Robert D.; Davidson, David F.; Hanson, Ronald K.

doi:10.1021/jp100204z

Cited by 83 publications

(75 citation statements)

References 36 publications

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“…However, when the data are combined with thermodynamic data for the reaction, the two studies are in good agreement with that of Wooldridge et al [84]. Recent indirect measurements by Hong et al [87] yield k 4 values within 25% of the present expression. Furthermore, predictions using the present model closely replicate the experimental data [87], from which Hong et al derive their k 4 values (as shown later in Fig.…”

Section: Other Modificationssupporting

confidence: 89%

“…Recent indirect measurements by Hong et al [87] yield k 4 values within 25% of the present expression. Furthermore, predictions using the present model closely replicate the experimental data [87], from which Hong et al derive their k 4 values (as shown later in Fig. 13).…”

Section: Other Modificationssupporting

confidence: 65%

“…Both studies [93,94] fitted E values to match available experimental data. Troe [94] regards that the two theoretical studies [93,94] represent the experimental data within their scatter equally well, though we find that predictions of the present model using k 15 from Troe [94] yield better agreement than that of Sellevåg et al [93] with the experimental data of Hong et al [87,92] at combustion-relevant temperatures. In fact, predictions of the present model that use the k 15 expression from Troe [94] actually represent the experimental data of Hong et al [87,92] better than predictions of the present model that use the k 15 expression that Hong et al derive from their data (see Fig.…”

Section: Other Modificationsmentioning

confidence: 40%

“…The rate constant expression for k 19 proposed by Hong et al [87] is adopted here. Their expression is a dual-Arrhenius-expression fit to their measurements from 1020 to 1460 K and previous measurements from 250 to 400 K. As mentioned above, predictions of the present model reproduce well the experimental data of Hong et al [87], from which they derive k 19 values (see Fig.…”

Section: Other Modificationsmentioning

confidence: 99%

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Comprehensive H₂/O₂ kinetic model for high‐pressure combustion

Burke¹,

Chaos²,

Ju³

et al. 2011

Int J of Chemical Kinetics

718

441

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An updated H 2 /O 2 kinetic model based on that of Li et al. (Int J Chem Kinet 36, 2004, 566-575) is presented and tested against a wide range of combustion targets. The primary motivations of the model revision are to incorporate recent improvements in rate constant treatment and resolve discrepancies between experimental data and predictions using recently published kinetic models in dilute, high-pressure flames. Attempts are made to identify major remaining sources of uncertainties, in both the reaction rate parameters and the assumptions of the kinetic model, affecting predictions of relevant combustion behavior. With regard to model parameters, present uncertainties in the temperature and pressure dependence of rate constants for HO 2 formation and consumption reactions are demonstrated to substantially affect predictive capabilities at high-pressure, low-temperature conditions. With regard to model assumptions, calculations are performed to investigate several reactions/processes that have not received much attention previously. Results from ab initio calculations and modeling studies imply that inclusion of H + HO 2 = H 2 O + O in the kinetic model might be warranted, though further studies are necessary to ascertain its role in combustion modeling. In addition, it appears that characterization of nonlinear bath-gas mixture rule behavior for H + O 2 (+ M) = HO 2 (+ M) in multicomponent bath gases might be necessary to predict high-pressure flame speeds within ∼15%. The updated model is tested against all of the previous validation targets considered by Li et al. as well as new targets from a number of recent studies. Special attention is devoted to establishing a context for evaluating model performance against experimental data by careful consideration of uncertainties in measurements, initial conditions, and physical modelCorrespondence to: Michael P. Burke;

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Section: Other Modificationssupporting

confidence: 89%

Section: Other Modificationssupporting

confidence: 65%

Section: Other Modificationsmentioning

confidence: 40%

Section: Other Modificationsmentioning

confidence: 99%

See 2 more Smart Citations

Comprehensive H₂/O₂ kinetic model for high‐pressure combustion

Burke¹,

Chaos²,

Ju³

et al. 2011

Int J of Chemical Kinetics

718

441

View full text Add to dashboard Cite

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“…The Arrhenius parameters of the backward reactions were converted to those of the forward reactions using equations (13), (14), (15), (16) with the help of program MECHMOD [54].…”

Section: Protocol For Data Collection and Evaluationmentioning

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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Process informatics tools for predictive modeling: Hydrogen combustion

You

Packard

Frenklach

2011

Int J of Chemical Kinetics

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Predictive modeling of chemical reaction systems is facilitated through development of an automated data-centric infrastructure, Process Informatics Model (PrIMe). Modeling and analysis tools were built to bridge the PrIMe Data infrastructure with DataCollaboration, a framework designed to make inferences from experimental observations in the context of an underlying model. The developed tools were integrated with the PrIMe Workflow Application, allowing users to create and run drag-and-drop applications on the fly. Organizing the data, linking the data to scientific methods, and automating the analysis offer new venues of scientific inquiry, such as evaluating the consistency of heterogeneous data records, making uncertainty-quantified predictions, quantifying the contribution of newly obtained or even hypothetical data to the question of interest, or testing similar "what-if" scenarios. The developed system is demonstrated for the chemical kinetics of hydrogen combustion. C

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A Shock Tube Study of OH + H₂O₂→ H₂O + HO₂and H₂O₂+ M → 2OH + M using Laser Absorption of H₂O and OH

Cited by 83 publications

References 36 publications

Comprehensive H₂/O₂ kinetic model for high‐pressure combustion

Comprehensive H₂/O₂ kinetic model for high‐pressure combustion

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

Process informatics tools for predictive modeling: Hydrogen combustion

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A Shock Tube Study of OH + H2O2→ H2O + HO2and H2O2+ M → 2OH + M using Laser Absorption of H2O and OH

Cited by 83 publications

References 36 publications

Comprehensive H2/O2 kinetic model for high‐pressure combustion

Comprehensive H2/O2 kinetic model for high‐pressure combustion

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

Process informatics tools for predictive modeling: Hydrogen combustion

Contact Info

Product

Resources

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A Shock Tube Study of OH + H₂O₂→ H₂O + HO₂and H₂O₂+ M → 2OH + M using Laser Absorption of H₂O and OH

Comprehensive H₂/O₂ kinetic model for high‐pressure combustion

Comprehensive H₂/O₂ kinetic model for high‐pressure combustion