Combustion chemistry in premixed C2F4O2 flames

Douglass, Charles H.; Ladouceur, H. D.; Shamamian, V. A.; McDonald, J. R.

doi:10.1016/0010-2180(94)00145-i

Cited by 13 publications

(6 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The set of reactions compiled in Table 1 is taken from the chemical kinetic combustion model that has been the subject of both experimental and theoretical investigations over the past four decades. A more detailed analysis of the thermochemical and chemical kinetic data for fluorinated hydrocarbons can be found in the literature 11,[39][40][41][42][43][44][45][46][47] and references therein. We begin with the scheme in Figure 1 to represent the main reaction paths for a proposed reaction mechanism for the Al-Teflon reaction.…”

Section: Resultsmentioning

confidence: 99%

“…The set of reactions compiled in Table is taken from the chemical kinetic combustion model that has been the subject of both experimental and theoretical investigations over the past four decades. A more detailed analysis of the thermochemical and chemical kinetic data for fluorinated hydrocarbons can be found in the literature ,− and references therein.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Losada

Chaudhuri

2009

J. Phys. Chem. A

View full text Add to dashboard Cite

Gas-phase reactions between aluminum particles and Teflon fragments were studied to develop a fundamental understanding of the decomposition reactions and combustion processes of the Al-Teflon composites. The reactions were investigated theoretically using ab initio calculations at the MP2/aug-cc-pVDZ level, with the final thermokinetic data obtained with coupled cluster theory (CCSD(T)/aug-cc-pVTZ). Among reactions under oxygen-lean conditions, CF 3 + Al f CF 2 + AlF channel is the fastest, followed by the CF 2 + Al f CF + AlF and CF + Al f C + AlF channels. Under oxygen-rich conditions, reactions of COF with aluminum are probed to be faster than those involving COF 2 species. Reaction path multiplicity has been considered. Our results show that multiplicity plays a very important role in determining the reaction order, that is first order or addition-elimination reactions of Al with CF 3 are predicted to be faster than those proceeding through direct abstraction or second order. In addition, the present kinetic model suggests that CF 3 + Al f CF 2 + AlF with m ) 1 and COF + Al f CO + AlF channels are very competitive under the same thermal conditions. The computed enthalpies of reaction are systematically compared with the available literature. The predicted kinetic model and its time constants (τ) are in good qualitative agreement with experimental observations of the reactions between Al nanoparticles and Teflon for the 500-1200 K temperature range.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Losada

Chaudhuri

2009

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…Because of these high-energy destruction routes, perfluorinated alkanes tend to behave thermally (via heat absorption and dilution) rather than chemically in a flame environment. Perfluoroalkenes tend be more fuel-like …”

Section: Resultsmentioning

confidence: 99%

“…In the case of C 2 F 4 , there is also a lack of high-temperature (i.e., above 500 K) kinetic data for O atom addition. A recent C 2 F 4 -O 2 flame study 4 utilizes an O-atom addition rate constant of 8.13 × 10 12 exp(-5.3 kJ mol -1 /RT) cm 3 mol -1 s -1 . However, this rate constant cannot be used as an analogy for the C 3 F 6 + O( 3 P) reaction because the latter reaction would be expected to have two channels: addition to the central carbon atom, which might be expected to form CF 3 CFO and triplet CF 2 , and addition to the terminal carbon, which should lead to triplet CF 3 C ¨F carbene (initially) and CF 2 O.…”

Section: Introductionmentioning

confidence: 99%

Shock Tube Study of the Oxidation of C₃F₆by N₂O

1999

View full text Add to dashboard Cite

The kinetics of the high-temperature oxidation of C3F6 by O(3P) have been studied by experiment, using a single-pulse shock tube, and by kinetic modeling. The O atoms were generated by the thermal decomposition of N2O. Three mixtures, each diluted in argon, were studied: 0.6 mol % of C3F6 with 1.5 mol % N2O; 6.2 mol % of C3F6 with 0.6 mol % of N2O; and 6.3 mol % of N2O and 0.7 mol % of C3F6. The temperatures were in the range 1300−1600 K, the residence times behind the reflected shock were in the range 550−850 μs, and the pressures were between 16 and 20 atm. Fluorinated products have been quantified with gas chromatography, oxidized products with Fourier transform infrared spectroscopy; identification of unknown fluorocarbons has been performed with gas chromatography−mass spectrometry. The most significant products detected were C2F6, C2F4, CF2O, CO, CO2, and CF4. A detailed kinetic scheme is presented to model the experimental reactant and product yields as a function of temperature. Modeling showed that O-addition to either carbon of the double bond of C3F6 occurs. The rate constant for O-addition to the terminal carbon of the double bond, C3F6 + O(3P) → 3CF3CF + CF2O, was deduced to be k 71 = 1012.7 T 0.05 exp(−0.4 kJ mol-1/RT) cm3 mol-1 s-1, and for addition to the central carbon, C3F6 + O(3P) → CF3 + CF2CFO, k 72 = 1012.5 cm3 mol-1 s-1. Under oxidizer-rich conditions, ignition of the C3F6 occurred. Rate of production analyses showed that ignition was propagated by an F atom chain involving the CF2 + O and unimolecular CFO decomposition reactions. Under C3F6-rich conditions, single- and double-bond pyrolysis were the important destruction routes.

show abstract

“…For the purpose of this review the term ``£ame'' refers mainly to hydrocarbon plus oxygen (or air) £ames. Infrared spectra of many other types of £ames such as acetylene plus nitrous oxide 132 or C 2 F 4 plus oxygen 133 have been recorded mainly to study the combustion process (rather than spectroscopy). Worden et al 134 recorded the infrared emission spectrum of a forest ¢re from an airplane at high resolution.…”

mentioning

confidence: 99%

6 Infrared emission spectroscopy

Bernath

2000

Annu. Rep. Prog. Chem., Sect. C

View full text Add to dashboard Cite

Combustion chemistry in premixed C2F4O2 flames

Cited by 13 publications

References 38 publications

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Shock Tube Study of the Oxidation of C₃F₆by N₂O

6 Infrared emission spectroscopy

Contact Info

Product

Resources

About

Combustion chemistry in premixed C2F4O2 flames

Cited by 13 publications

References 38 publications

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Shock Tube Study of the Oxidation of C3F6by N2O

6 Infrared emission spectroscopy

Contact Info

Product

Resources

About

Shock Tube Study of the Oxidation of C₃F₆by N₂O