Experiments and Numerical Simulation on the Laminar Flame Speeds of Dichloromethane and Trichloromethane

Leylegian, John C.; Zhu, Daniel; Law, Chung K.; Wang, H.

doi:10.1016/s0010-2180(97)00326-x

Cited by 29 publications

(24 citation statements)

References 15 publications

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“…However, in 1993 the results of two new studies, Irdam et al 5 (theoretical and experimental) and Hidaka et al 6 (experimental, in agreement with 4), favored the three to four times higher rate of 3.8–5.1 × 10 13 cm 3 mol −1 s −1 at 1750 K. Recently published mechanisms reveal that both the lower 7–9 and higher recommendation 2, 10 are still used. Also some intermediate values, relying on a former recommendation of Baulch et al 11, are employed 12, 13. The aim of this study is to provide a direct measurement of the title reaction at high temperatures and to substantially reduce the uncertainty of its rate constant.…”

Section: Introductionmentioning

confidence: 99%

Direct measurements of the reaction H + CH₂O → H₂+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Friedrichs

Davidson

Hanson

2002

Int J of Chemical Kinetics

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The combination of sensitive detection of formaldehyde by 174 nm absorption and use of ethyl iodide as a hydrogen atom source allowed direct measurements of the reaction H + CH 2 O → H 2 + HCO behind shock waves. The rate constant was determined for temperatures from 1510 to 1960 K to be k 2 = 6.6 × 10 14 exp(−40.6 kJ molConsidering the low uncertainty in k 2 , which accounts both for experimental and mechanisminduced contributions, this result supports the upper range of previously reported, largely scattered high temperature rate constants. Vis-UV light of 174 nm was generated by a microwave N 2 discharge lamp. At typical reflected shock wave conditions of 1750 K and 1.3 atm, as low as 33 ppm formaldehyde could be detected. High temperature absorption cross sections of CH 2 O and other selected species have been determined.

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Section: Introductionmentioning

confidence: 99%

Direct measurements of the reaction H + CH₂O → H₂+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Friedrichs

Davidson

Hanson

2002

Int J of Chemical Kinetics

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“…Since chloropicrin just involves C, N, and Cl atoms, the species containing hydrogen atoms in their chemical structure have been removed. In the same way, the sub-mechanism for chlorinated species has been adapted from the mechanism of Leylegian et al 28 for the reactions of chloromethanes where hydrogen containing species have been removed.…”

Section: Methodsmentioning

confidence: 99%

“…Recently, a new mechanism for HCl combustion has been proposed by Pelucchi et al 29 A mechanism specific to chloropicrin has been developed in this work, in which were included unimolecular initiations, chlorine-atom abstractions, decomposition of the radicals formed, chlorine-nitrogen coupling reactions, as well as some oxidation reactions not included in kinetic models of chlorinated and nitrogenous species. The thermochemical properties were taken from the literature in the case of light species involved in the nitrogen and chlorine sub-mechanisms [27][28][29] , and theoretically calculated for chloropicrin and related products. Main species theoretically studied are presented in Table 1.…”

Section: Methodsmentioning

confidence: 99%

Combustion and Pyrolysis Kinetics of Chloropicrin

Lizardo-Huerta

Sirjean

Verdier³

et al. 2018

J. Phys. Chem. A

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Chloropicrin (CClNO) is widely used in agriculture as a pesticide, weed-killer, fungicide or nematicide. It has also been used as a chemical agent during World War I. The precise understanding of its combustion chemistry for destruction processes or in the event of accidental fire of stored reserves is a major safety issue. A detailed chemical kinetic model for the combustion and pyrolysis of chloropicrin is proposed for the first time. A large number of thermo-kinetic parameters were calculated using quantum chemistry and reaction rate theory. The model was validated against experimental pyrolysis data available in the literature. It was shown that the degradation of chloropicrin is ruled by the breaking of the C-N bond followed by the oxidation of the trichloromethyl radical by NO through the formation of the adduct CClONO, which can decompose to NO, chlorine atom, and phosgene. Phosgene is much more stable than chloropicrin and its decomposition starts at much higher temperatures. Combustion and pyrolysis simulations were also compared and demonstrated that the addition of oxygen has very little effect on the reactivity or product distribution due to the absence of hydrogen atoms in chloropicrin.

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“…[5,53]. The C1-C2 chlorocarbon chemistry is described using the mechanism of Leylegian et al [54,55] Thermodynamic equilibrium calculations are carried out using the EQUIL subroutine [56]. The equilibrium product species and their thermodynamic state are determined for a constant-pressure, constant-enthalpy process.…”

Section: Methodsmentioning

confidence: 99%

Premixed flame inhibition by C2HF3Cl2 and C2HF5

Pagliaro

Linteris

Babushok

2016

Combustion and Flame

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This study is the first to examine the inhibition effectiveness of C 2 HF 3 Cl 2 (HFC-123) on premixed hydrocarbon-air flames and is motivated by the eventual phase-out of CF 3 Br (Halon 1301) used in civilian aircraft cargo compartments. To study the inhibition effectiveness, we measured the laminar burning velocity of CH 4-air flames with added C 2 HF 3 Cl 2 in a spherical, constant-volume combustion vessel, over a range of inhibitor concentration and fuel-air equivalence ratio. Burning velocities at ambient (T=298 K; P=1.01 bar) and elevated (T=400 K; P=3 bar) conditions were compared to numerical predictions obtained using a newly-developed kinetic mechanism describing the decomposition of hydrochlorofluorocarbons (HCFCs) in hydrocarbon-air systems. The agreement was very good, considering the model parameters were not adjusted, and the present study was the first to test the mechanism against experimental data of a two-carbon HCFC. In addition to providing model validation, the effectiveness of C 2 HF 3 Cl 2 was compared to the analogous HFC compound C 2 HF 5 to explore the advantages of Cl substitution for F. Experimental measurements of agent influence on burning velocity, as well as numerical modeling of premixed flame structures, demonstrated that C 2 F 3 Cl 2 H is a more effective flame inhibitor than C 2 F 5 H, particularly for very lean CH 4-air mixtures. The reaction pathways and sensitivities were analyzed to interpret the differences in the inhibition mechanisms of C 2 F 5 H and C 2 HF 3 Cl 2 and to prioritize elementary reactions for further study.

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Experiments and Numerical Simulation on the Laminar Flame Speeds of Dichloromethane and Trichloromethane

Cited by 29 publications

References 15 publications

Direct measurements of the reaction H + CH₂O → H₂+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Direct measurements of the reaction H + CH₂O → H₂+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Combustion and Pyrolysis Kinetics of Chloropicrin

Premixed flame inhibition by C2HF3Cl2 and C2HF5

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Experiments and Numerical Simulation on the Laminar Flame Speeds of Dichloromethane and Trichloromethane

Cited by 29 publications

References 15 publications

Direct measurements of the reaction H + CH2O → H2+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Direct measurements of the reaction H + CH2O → H2+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Combustion and Pyrolysis Kinetics of Chloropicrin

Premixed flame inhibition by C2HF3Cl2 and C2HF5

Contact Info

Product

Resources

About

Direct measurements of the reaction H + CH₂O → H₂+ HCO behind shock waves by means of Vis–UV detection of formaldehyde

Direct measurements of the reaction H + CH₂O → H₂+ HCO behind shock waves by means of Vis–UV detection of formaldehyde