A shock tube study of the rate constants of HO2 and CH3 reactions

Hong, Zekai; Davidson, David F.; Lam, King-Yiu; Hanson, Ronald K.

doi:10.1016/j.combustflame.2012.04.009

Cited by 46 publications

(44 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These are in very good agreement with the most recent experimental observations of Hong et al. . In a recent publication on CH 4 /C 2 H 6 ignition delay times , we discussed this choice and have illustrated comparisons of the Jasper et al.…”

Section: Mechanism Developmentsupporting

confidence: 90%

“…These are in very good agreement with the most recent experimental observations of Hong et al [110]. In a recent publication on CH 4 /C 2 H 6 ignition delay times [47], we discussed this choice and have illustrated comparisons of the Jasper et al [109] calculations and the Hong et al [110] measurements together with those of Zhu and Lin [111], Scire et al [112], and Srinivasan et al [113]. Products (R147-R149).…”

Section: Figure 12supporting

confidence: 87%

“… calculations and the Hong et al. measurements together with those of Zhu and Lin , Scire et al. , and Srinivasan et al.…”

Section: Mechanism Developmentmentioning

confidence: 61%

See 2 more Smart Citations

A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels

Metcalfe

Burke

Ahmed

et al. 2013

Int J of Chemical Kinetics

945

660

View full text Add to dashboard Cite

A detailed chemical kinetic mechanism has been developed to describe the oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these small fuels and intermediates is of critical importance in understanding and accurately describing the combustion characteristics, such as ignition delay time, flame speed, and emissions of practical fuels. The chosen rate expressions have been assembled through critical evaluation of the literature, with minimum optimization performed. The mechanism has been validated over a wide range of initial conditions and experimental devices, including flow reactor, shock tube, jet‐stirred reactor, and flame studies. The current mechanism contains accurate kinetic descriptions for saturated and unsaturated hydrocarbons, namely methane, ethane, ethylene, and acetylene, and oxygenated species; formaldehyde, methanol, acetaldehyde, and ethanol.

show abstract

Section: Mechanism Developmentsupporting

confidence: 90%

Section: Figure 12supporting

confidence: 87%

See 1 more Smart Citation

A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels

Metcalfe

Burke

Ahmed

et al. 2013

Int J of Chemical Kinetics

945

660

View full text Add to dashboard Cite

show abstract

“…Interestingly, OM II yields an optimized k 99 to be 0.7 × 1.34×10 13 = 9.4×10 12 cm 3 /mol-s, which is in better agreement with the more recent measurement of Hong et al [66], 6.8×10 12 cm 3 /mol-s with an uncertainty factor of 1.4. Additionally, OM II also gives a more reasonable R108 than OM I.…”

Section: Resultssupporting

confidence: 88%

Chemical kinetic model uncertainty minimization through laminar flame speed measurements

Park

Veloo

Sheen

et al. 2016

Combustion and Flame

View full text Add to dashboard Cite

Laminar flame speed measurements were carried for mixture of air with eight C3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C1-2 hydrocarbon data reported in a recent study, the entire dataset was used to demonstrate how laminar flame speed data can be utilized to explore and minimize the uncertainties in a reaction model for foundation fuels. The USC Mech II kinetic model was chosen as a case study. The method of uncertainty minimization using polynomial chaos expansions (MUM-PCE) (D.A. Sheen and H. Wang, Combust. Flame 2011, 158, 2358–2374) was employed to constrain the model uncertainty for laminar flame speed predictions. Results demonstrate that a reaction model constrained only by the laminar flame speed values of methane/air flames notably reduces the uncertainty in the predictions of the laminar flame speeds of C3 and C4 alkanes, because the key chemical pathways of all of these flames are similar to each other. The uncertainty in model predictions for flames of unsaturated C3-4 hydrocarbons remain significant without considering fuel specific laminar flames speeds in the constraining target data set, because the secondary rate controlling reaction steps are different from those in the saturated alkanes. It is shown that the constraints provided by the laminar flame speeds of the foundation fuels could reduce notably the uncertainties in the predictions of laminar flame speeds of C4 alcohol/air mixtures. Furthermore, it is demonstrated that an accurate prediction of the laminar flame speed of a particular C4 alcohol/air mixture is better achieved through measurements for key molecular intermediates formed during the pyrolysis and oxidation of the parent fuel.

show abstract

“…Particularly, only upper limit rate constant is determined indirectly at one temperature point of 830 K in the low-pressure range of 0.15-0.56 bar in the O 2 bath gas [6]. More recently, Rxn.1 has received two experimental investigations and that was by Srinivasan et al [4] for the forward reaction in 1,655-1,822 K and by Hong et al [7] for reverse reaction in 1,054-1,249 K. The results of such measurements have some uncertainty due to the above difficulties, especially for the reverse reaction because of the difficulty in measuring the concentrations of both radicals accurately for rate constant determinations. In addition, for kinetic modeling purposes, we are interested in reliable kinetic data in a much larger range of temperature (e.g., 300-2,500 K).…”

Section: Introductionmentioning

confidence: 99%

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

V.‐T.

Duong

et al. 2014

Struct Chem

View full text Add to dashboard Cite

Thermal rate constants of the CH 4 ? O 2 = CH 3 ? HO 2 reaction were calculated from first principles using both the conventional transition state theory (TST) and canonical variational TST methods with correction from the explicit hindered rotation treatment. The CCSD(T)/ aug-cc-pVTZ//BH&HLYP/aug-cc-pVDZ method was used to characterize the necessary potential energy surface along the minimum energy path. We found that the correction for hindered rotation treatment, as well as the re-crossing effects noticeably affect the rate constants of the title process. The calculated rate constants for both forward and reverse directions are expressed in the modified Arrhenius form as k CVT=HR forward ¼ 2:157 Â 10 À18 Â T 2:412 Â exp ðÀ 25812 T Þ and k CVT=HR reverse ¼ 1:375 Â 10 À19 Â T 2:183 Â exp ð 2032 T Þ (cm 3 molecule-1 s-1) for the temperature range of 300-2,500 K. Being in good agreement with literature data, the results provide solid basis information for the investigation of the entire alkane ? O 2 = alkyl radical ? HO 2 reaction class.

show abstract

A shock tube study of the rate constants of HO2 and CH3 reactions

Cited by 46 publications

References 18 publications

A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels

A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels

Chemical kinetic model uncertainty minimization through laminar flame speed measurements

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

Contact Info

Product

Resources

About

A shock tube study of the rate constants of HO2 and CH3 reactions

Cited by 46 publications

References 18 publications

A Hierarchical and Comparative Kinetic Modeling Study of C1 − C2 Hydrocarbon and Oxygenated Fuels

A Hierarchical and Comparative Kinetic Modeling Study of C1 − C2 Hydrocarbon and Oxygenated Fuels

Chemical kinetic model uncertainty minimization through laminar flame speed measurements

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

Contact Info

Product

Resources

About

A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels

A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels