Reexamination of Shock-Tube Measurements of the Rate Coefficient of H + O2 .fwdarw. OH + O

Yu, C.-L.; Frenklach, Michael; Masten, David; Hanson, Ronald K.; Bowman, Craig T.

doi:10.1021/j100068a048

Cited by 54 publications

(35 citation statements)

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“…These three data sets, taken as a whole, provide experimental results that are both continuous and compatible with each other from below 1000 K to above 5000 K. The data of Yu, et al [43], Yuan et al [38], and Shin and Michael [40] are also in agreement with these results, while the results of Frank and Just [35], Fujii and Shin [36], and Fujii et al [37] deviate toward higher values of the rate coefficient as the temperature is increased, above 1500 K for refs. [35] and [37] and above 2000 K for ref.…”

Section: Quasiclassical Trajectory Calculation Of the Thermal Rate Cosupporting

confidence: 54%

Quantifying the non-RRKM effect in the H + O2 ? OH + O reaction

Miller

Garrett

1997

Int. J. Chem. Kinet.

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In the present investigation the non-RRKM behavior in the title reaction is quantified in two different ways: (1) Quasiclassical trajectory calculations of the thermal rate coefficient are compared with results from a microcanonical variational transition-state theory/RRKM model. Results on both the Varandas DMBE IV and Melius -Blint potentials indicate that the non-RRKM behavior acts to reduce the thermal rate coefficient by about a factor of two, independent of temperature from 250 K to 5500 K. The QCT thermal rate coefficients on the two potentials are in remarkably good agreement with experiment and with each other over the entire temperature range. (2) The non-RRKM behavior as a classical phenomenon is demonstrated and quantified on both potentials by a direct test of the fundamental assumption. Complex-forming classical trajectories, started as either O ϩ OH or H ϩ O 2 , are shown preferentially to return to the region of configuration space from which they were started. This test is discussed in detail in the text. The transition of the non-RRKM behavior from classical to quantum mechanics is also discussed.

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Section: Quasiclassical Trajectory Calculation Of the Thermal Rate Cosupporting

confidence: 54%

Quantifying the non-RRKM effect in the H + O2 ? OH + O reaction

Miller

Garrett

1997

Int. J. Chem. Kinet.

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“…The present mechanism is compared against a wide range of experimental Pirraglia et al [24] Hessler [16] Masten et al [25] Yu et al [28] Michael et al [19] Mueller et al [1] Ashman et al [20] Bates et al [18] Baulch et al [34] Getzinger [38] Zellner et al [36] Oldenberg et al [39] Present…”

Section: Resultsmentioning

confidence: 98%

“…Yu et al [28] analyzed the shock tube experimental data of [25] and [29], and used an H 2 /O 2 mechanism to derive the rate constant of reaction (R1) over 1336-3370K. As shown in Figure 2, over this temperature range, the prediction of Hessler [16] is close to those of [25] and [28] (within 15%). The reasons driving us to choose the correlation of Hessler [16] over others will become clear below.…”

mentioning

confidence: 92%

An updated comprehensive kinetic model of hydrogen combustion

Zhao

Kazakov

et al. 2004

Int J of Chemical Kinetics

1,044

634

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ignition results. The reaction H+OH+M is found to be primarily significant only to laminar flame speed propagation predictions at high pressure. All experimental hydrogen flame speed observations can be adequately fit using any of the several transport coefficient estimates presently available in the literature for the hydrogen oxygen system simply by adjusting the rate parameters for this reaction within their present uncertainties.

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“…k Ϫ126 The effects of the uncertainties of the other reactions on the rate coefficients inferred in the current work are summarized in Table III. The reactions which introduce the largest uncertainties to and are (10), k k 182 125 (38), and (135). The influence of the other reactions is less than 10%.…”

Section: Reaction Mechanismmentioning

confidence: 99%