The oxidation of trichloroethene with methane: experiment and kinetic modeling

Wu, Ying; Lin, Ya-Fen

doi:10.1016/j.combustflame.2004.03.002

Cited by 5 publications

(3 citation statements)

References 36 publications

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“…Co-pyrolyses of various ethyleneacetylene mixtures are also accommodated in a moleculemolecule reaction model. Intermediates in the previously studied radical-molecule 1,2,[11][12][13][14][24][25][26][27]67,68 processes may not be formed as rapidly as previously assumed, at least for the C 2 HCl 3 system, on the basis of the short lifetimes of vinyl radicals 69,70 previously presumed to propagate such reactions. Matrix isolation experiments have shown that the vinylideneacetylene recombination [63][64][65] product, also favored by many as the predominant route in vinylacetylene formation, 15,22 is not present unless high yields of vinylidene are produced via photolytic means.…”

Section: Discussionmentioning

confidence: 99%

Molecular mechanisms in the pyrolysis of unsaturated chlorinated hydrocarbons

McIntosh

Russell

2008

New J. Chem.

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Section: Discussionmentioning

confidence: 99%

Molecular mechanisms in the pyrolysis of unsaturated chlorinated hydrocarbons

McIntosh

Russell

2008

New J. Chem.

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“…Incineration is an attractive technology due to volume reduction, detoxification of wastes and heat and materials recovery [3][4][5]. Previous studies have shown that chlorinated hydrocarbons flames have lower flame velocities and that toxic products of incomplete combustion are formed [4,[6][7][8][9][10][11][12]. To use this technology safely, it is important to understand the combustion characteristics of chlorinated hydrocarbons and the influence of chlorinated hydrocarbons on the combustion chemistry of hydrocarbons.…”

Section: Introductionmentioning

confidence: 99%

Experimental study on CCl4/CH4/O2/N2 oxidation

Wang

Chi

Yan

et al. 2010

Sci. China Technol. Sci.

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tubular flow reactor to investigate the influence of reaction temperature and chlorine content on chlorinated waste combustion and find incineration process optimization methods for pollution control. The reaction temperature varies from 700 o C to 1000 o C and the CCl 4 /CH 4 (or Cl/H) mole ratio of the inlet mixture varies from 0.21 to 0.84. Products profiles are measured with FT-IR. It is shown that at the same initial CCl 4 concentration and reaction temperature adding CH 4 favors CCl 4 destruction and CO 2 formation. But the destruction and removal efficiency (DRE) of CH 4 decreases with lower Cl/H and higher concentrations of toxic products of incomplete combustion such as COCl 2 and CH 3 Cl are formed at the same time. The chlorine in the system favors CH 4 decomposition, but it also inhibits further oxidation of CO. Higher temperature assists in both CCl 4 destruction and CH 4 conversion, and the concentration of toxic combustion intermediates is reduced. Increasing the temperature is the most effective way to enhance CCl 4 oxidation. The CO 2 concentration increases with temperature. A CO concentration peak is observed around 800 o C: with a certain Cl/H, the CO concentration first increases with temperature and then declines. The effect of increasing CH 4 concentration on CCl 4 destruction becomes mild above 900 o C. Rather, it enhances the interaction between chlorine and carbonaceous radicals, which leads to higher concentration of toxic products. hazardous waste, destruction and removal efficiency (DRE) , oxidation, carbon tetrachloride, chlorinated compounds, methane Citation: Wang B, Chi Y, Yan J H, et al. Experimental study on CCl 4 /CH 4 /O 2 /N 2 oxidation.

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“…5 Furthermore, it is hypothesised that reaction (2) is essential in interpreting the combustion of chlorinated hydrocarbons -a topic necessary for understanding the consequences of toxic waste incineration. 6 In addition to its physical importance, this reaction has emerged in the laboratory as a prototype for understanding the basic principles of polyatomic reaction dynamics. Numerous sophisticated experimental and theoretical studies have been performed in recent years, designed not only to measure forward and reverse reaction rates, but to probe in detail the transfer of internal and kinetic energy for the ground state reaction.…”

Section: Introductionmentioning

confidence: 99%

Reduced dimensionality spin-orbit dynamics of CH3 + HCl $\rightleftharpoons$⇌ CH4 + Cl on ab initio surfaces

Remmert

Banks

Harvey

et al. 2011

The Journal of Chemical Physics

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A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH 3 + HCl − − CH 4 + Cl( 2 P J ) reaction. Three two-dimensional potential energy surfaces are developed by fitting a 29 parameter double-Morse function to CCSD(T)/IB//MP2/cc-pV(T+d)Z-dk ab initio data; interaction between surfaces is described by geometry-dependent spin-orbit coupling functions fit to MCSCF/cc-pV(T+d)Z-dk ab initio data. Spectator modes are treated adiabatically via inclusion of curvilinear projected frequencies. The total scattering wavefunction is expanded in a vibronic basis set and close-coupled equations are solved via R-matrix propagation. Ground state thermal rate constants for forward and reverse reactions agree well with experiment. Multi-surface reaction probabilities, integral cross sections, and initial-state selected branching ratios all highlight the importance of vibrational energy in mediating nonadiabatic transition. Electronically excited state dynamics are seen to play a small but significant role as consistent with experimental conclusions.

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The oxidation of trichloroethene with methane: experiment and kinetic modeling

Cited by 5 publications

References 36 publications

Molecular mechanisms in the pyrolysis of unsaturated chlorinated hydrocarbons

Molecular mechanisms in the pyrolysis of unsaturated chlorinated hydrocarbons

Experimental study on CCl4/CH4/O2/N2 oxidation

Reduced dimensionality spin-orbit dynamics of CH3 + HCl $\rightleftharpoons$⇌ CH4 + Cl on ab initio surfaces

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