Experimental and Modeling Study of Low Temperature Oxidation of Iso-propylbenzene with JSR

Oxidation
of iso-propylbenzene (IPB) has been studied over the
temperature range from 700 to 1100 K in a jet-stirred reactor (JSR)
at low-temperature, which is operated at atmospheric pressure from
fuel-lean to fuel-rich condition with residence time from 1.06 to
1.67 s. Reactants and 25 species were identified and quantified by
online GC-MS and GC analysis. A new model involving 306 species and
1985 reactions for low-temperature oxidation of IPB was developed,
whose predictions were in good agreement with the measured profiles
of mole fraction. Sensitivity analysis indicates that the primary
H atom abstraction from the side iso-propyl chain has significant
promoting effect and H-abstraction from the tertiary site of side
iso-propyl tends to play an inhibiting effect under fuel-lean and
fuel-rich cases. The predominant consumption pathway of IPB proceeds
through primary benzylic H atom abstraction to form iso-phenylpropyl
radicals for both fuel-lean and fuel-rich cases. However, compared
to the fuel-rich condition, 1-iso-phenylpropyl is favorable kinetically
under the fuel-lean condition. Both simulated and experimental results
show that styrene and phenol are most abundant and stable monocyclic
aromatic intermediates for IPB oxidation at low-temperature. These
experimental and modeling works will expand the research area of low-temperature
oxidation of IPB and provide insights on understanding the combustion
mechanism of IPB.