Thermochemical and kinetic analysis of the allyl radical with O2 reaction system

Document Type

Conference Proceeding

Publication Date

3-1-2004

Abstract

Olefins (alkenes) are major initial products from pyrolysis, oxidation or photochemical reactions of alkanes and ethers. The stability and low reactivity of these alkenyl radicals have been connected to the antiknock effect of fuel additives, e.g., ETBE. The CH2=CHC·H2 + O2 reaction system had a relatively shallow well depth of 19.04 kcal/mol and all product formation pathways from the peroxy radical, involved barriers that are above the energy of the initial reactants. Major reaction paths at 1 atm pressure were stabilization of the peroxy adduct (CH2=CHCH2OO·) below 600 K, with reverse dissociation above 600 K. Important reaction products were allene + HO2 products via a HO2 molecular elimination, YCC·COO, which dissociated or further reacted to chain branching products. C·H=CHCH2OOH from hydrogen transfer, which undergoes β-scission reaction leading to C2H2 + CH2O + OH was important product channel above 600 K.

Identifier

2542450277 (Scopus)

Publication Title

ACS Division of Fuel Chemistry Preprints

ISSN

05693772

Issue

1

Volume

49

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