Modeling of particulate carbon and species formation in coflowing diffusion flames of ethylene

A model of species and particulate formation in laminar diffusion flames is presented. The kinetic model is based on the chemistry of fuel oxidation and pyrolysis, the formation of aromatics and their growth into particle nuclei, particle growth by surface reactions, coagulation, and finally particle oxidation. A sectional model is used for the particle phase. The sectional method divides the particle mass range into classes of species each with a rate equation for surface growth, coagulation, and oxidation. An inception model links the gas-phase mechanism with the smallest particle section. Predictions are compared with experimental data in two laminar coflowing diffusion flames of ethylene for which experimental profiles of stable species, aromatic compounds, high-molecular-mass precursor species, and soot are available. The predictions show good agreement with data for total particulates, defined as the sum of soot plus nano-organic carbon particles. The model has a continuous size distribution and is able to address nanoparticles which comprise a significant part of the total particle loading. A conclusion from the sensitivity analysis is that the inception process, the molecular growth process by aromatic addition on particle nuclei, and surface addition of C2H2 all play important roles which need to be studied in greater detail to predict the right size distribution and volume fraction of particulates formed in flames.