Shock-tube and modeling study of methane pyrolysis and oxidation

Hidaka, Yoshiaki; Sheng, Kai; Henmi, Yusuke; Tanaka, Hiroya; Inami, Koji

doi:10.1016/s0010-2180(99)00010-3

Cited by 95 publications

(51 citation statements)

References 51 publications

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“…9 The intermediates observed during the oxidation of methane, CH 3 f CH 2 O f CHO f CO, are consistent with results obtained from kinetic modeling studies. 1,2,[64][65][66] At longer time scales, it is expected that the remaining hydroxyl radicals in the simulation would react with the carbon monoxide to complete the combustion of methane to carbon dioxide.…”

Section: Parametrization Of Reaxff Force Field To Derivementioning

confidence: 99%

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

2008

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To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF potential obtained after parameter optimization, we performed a range of NVT-MD simulations on various hydrocarbon/O 2 systems. From simulations on methane/O 2 , o-xylene/O 2 , propene/O 2 , and benzene/O 2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o-xylene > methane > benzene), following the trend in the C-H bond strength in these hydrocarbons. We also tracked in detail the reactions during a complete oxidation of isolated methane, propene, and o-xylene to a CO/CO 2 /H 2 O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We observed that the predominant initiation reaction for oxidation of methane, propene, and o-xylene under fuel lean conditions involved hydrogen abstraction of the methyl hydrogen by molecular oxygen forming hydroperoxyl and hydrocarbon radical species. While under fuel rich conditions with a mixture of these hydrocarbons, we observed different chemistry compared with the oxidation of isolated hydrocarbons including a change in the type of initiation reactions, which involved both decomposition of the hydrocarbon or attack by other radicals in the system. Since ReaxFF is capable of simulating complicated reaction pathways without any preconditioning, we believe that atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.

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Section: Parametrization Of Reaxff Force Field To Derivementioning

confidence: 99%

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

2008

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“…Initially, ignition delay times measured by Slack [15], Fig. 8, and Hidaka et al [18], Fig. 7, and the flow reactor experiments of Mueller et al [6], Fig.…”

Section: Chemical Kinetic Modelingmentioning

confidence: 99%

“…In a methane shock-tube study, Hidaka et al [18] carried out some measurements of a H 2 /O 2 /Ar mixture at 1250-1650 K and at reflected shock pressures of 1.6-2.8 bar. Petersen et al [19] measured highpressure (33-87 atm) H 2 /O 2 /Ar reflected shock ignition delays at 1189-1876 K and at an equivalence ratio of 1.0 in every case for six mixtures.…”

Section: Ignition Delays In Shock Wavesmentioning

confidence: 99%

A comprehensive modeling study of hydrogen oxidation

Conaire

Curran

Simmie

et al. 2004

Int J of Chemical Kinetics

950

538

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A detailed kinetic mechanism has been developed to simulate the combustion of H 2 /O 2 mixtures, over a wide range of temperatures, pressures, and equivalence ratios. Over the series of experiments numerically investigated, the temperature ranged from 298 to 2700 K, the pressure from 0.05 to 87 atm, and the equivalence ratios from 0.2 to 6.Ignition delay times, flame speeds, and species composition data provide for a stringent test of the chemical kinetic mechanism, all of which are simulated in the current study with varying success. A sensitivity analysis was carried out to determine which reactions were dominating the H 2 /O 2 system at particular conditions of pressure, temperature, and fuel/oxygen/diluent ratios. Overall, good agreement was observed between the model and the wide range of experiments simulated. C

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“…Uncertainty in the calculated temperatures is considered to be ±1.2%. The computer simulation done in this study was essentially the same as described previously [18][19][20][21][22][23][24][25][26][27][28][29]. The computer routine used was a Gear-type integration of a set of differential equations describing the chemical kinetics under constant density conditions for a reflected shock wave.…”

Section: Introductionmentioning

confidence: 99%

Shock‐tube and modeling study of acetaldehyde pyrolysis and oxidation

Yasunaga

Kubo

Hoshikawa

et al. 2007

Int J of Chemical Kinetics

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Pyrolysis and oxidation of acetaldehyde were studied behind reflected shock waves in the temperature range 1000-1700 K at total pressures between 1.2 and 2.8 atm. The study was carried out using the following methods, (1) time-resolved IR-laser absorption at 3.39 µm for acetaldehyde decay and CH-compound formation rates, (2) time-resolved UV absorption at 200 nm for CH 2 CO and C 2 H 4 product formation rates, (3) time-resolved UV absorption at 216 nm for CH 3 formation rates, (4) time-resolved UV absorption at 306.7 nm for OH radical formation rate, (5) time-resolved IR emission at 4.24 µm for the CO 2 formation rate, (6) time-resolved IR emission at 4.68 µm for the CO and CH 2 CO formation rate, and (7) a single-pulse technique for product yields. From a computer-simulation study, a 178-reaction mechanism that could satisfactorily model all of our data was constructed using new reactions, CH 3 CHO (+M) → CH 4 + CO (+M), CH 3 CHO (+M) → CH 2 CO + H 2 (+M),

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Shock-tube and modeling study of methane pyrolysis and oxidation

Cited by 95 publications

References 51 publications

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

A comprehensive modeling study of hydrogen oxidation

Shock‐tube and modeling study of acetaldehyde pyrolysis and oxidation

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