Combustion and Flame, Vol.186, 263-276, 2017
Shock tube study and RRKM calculations on thermal decomposition of 2-chloroethyl methyl ether
The thermal decomposition of 2-chloroethyl methyl ether (2-CEME) was studied in the temperatures between 1175 and 1467 K. The decomposition of 2-CEME happens predominantly via molecular elimination reactions than via C-C and C-O bond fission channels. The major decomposition products are methane, ethylene and methanol. The minor are acetaldehyde and ethane. The Arrhenius expression for the overall decomposition of 2-CEME was obtained to be k(total)(ex) (1175 - 1467K) = (4.12 +/- 0.42) x 10(11)exp (-(52.2 kcal mol(-1) +/- 2.6)/RT)s(-1). To simulate the distribution of reactant and products over the experimentally studied temperatures between 1175 and 1467K, a reaction scheme was constructed with 45 species and 71 elementary reactions. The pressure and temperature dependent rate coefficients were calculated for various unimolecular dissociation pathways in 2-CEME using RRKM theory. The high pressure limit temperature dependent rate coefficient for the total decomposition of 2-CEME was obtained to be k(total)(CCSDT//M06-2x)(500-2000 K) = (2.55 +/- 0.21) x 10(14) exp (-(67.6 kcal mol(-1) +/- 3.0)/RT) s(-1). (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
Keywords:Thermal decomposition;2-Chloroethyl methyl ether;Kinetic simulation;RRKM theory, Single pulse shock tube