Development of a Detailed Zero- and One-Dimensional Aromatic and Cyclo-C_5 Model

摘要

A detailed C_0-C_(12) chemical kinetic model with 159 species, 992 reactions and transport parameters, centered on a cyclopentadienyl (CPDyl) submechanism, validated against atmospheric pressure flow reactor cyclopentadiene (CPD) oxidation and pyrolysis data is presented. The ability of the model to replicate flow reactor combustion data of benzene, CPD and sub-atmospheric pressure cyclopentene (CPE) flat flames is examined. A global rate constant for CPD + H → aC_3H_5 + C_2H_2 of 1.16×10~(19) exp(-20330/T(K)) cm~3mol~(-1)s~(-1) over the range 1100-1200 K was derived from the model. Sensitivity of the ratio [CPDyl]/[CPD] to ΔH_(f,CPDyl) and S_(CPDyl) within their uncertainty limits is explored. Numerous literature rate constants derived from data assuming certain values of ΔH_(f CPDyl) and S_(CPDyl) are questioned where other values are used. The model has trouble with the speciation of the four C_4H_5 radicals, which results in an overproduction of oxygenates and an under prediction of C_3 and C_4 species. While modeling of benzene generates improvements in CO and C_2 species, it weakens fuel and phenol profiles compared to Emdee et al 1992. Consumption of CPE is faster in the model and predicted concentrations indicate that the probe disturbs the flame near the burner surface. The full model is available on the Internet.