The steady coflow diffusion flame is a widely used configuration for studying combustion kinetics, flame dynamics, and pollutant formation. In the current work, a set of diluted ethylene-air coflow flames are simulated to study the formation, growth, and oxidation of soot, with a focus on the effects of pressure on soot yield. Firstly, we assess the ability of a high performance CFD solver, coupled with detailed transport and kinetic models, to reproduce experimental measurements, like the temperature field, the species’ concentrations and the soot volume fraction. Fully coupled conservation equations for mass, momentum, energy, and species mass fractions are solved using a low Mach number formulation. Detailed finite rate chemistry describing the formation of Polycyclic Aromatic Hydrocarbons up to cyclopenta[cd]pyrene is used. Soot is modeled using a moment method and the resulting moment transport equations are solved with a Lagrangian numerical scheme. Numerical and experimental results are compared for various pressures. Reasonable agreement is observed for the flame height, temperature, and the concentrations of various species. In each case, the peak soot volume fraction is predicted along the centerline as observed in the experiments. The predicted integrated soot mass at pressures ranging from 4-8 atm, scales as P2.1, in satisfactory agreement with the measured integrated soot pressure scaling (P2.27). Significant differences in the mole fractions of benzene and PAHs, and the predicted soot volume fractions are found, using two well-validated chemical kinetic mechanisms. At 4 atm, one mechanism over-predicts the peak soot volume fraction by a factor of 5, while the other under-predicts it by a factor of 5. A detailed analysis shows that the fuel tube wall temperature has an effect on flame stabilization.

The first goal of this thesis is to develop and validate a modeling tool into which fundamental combustion chemistry and aerosol dynamics theory are implemented for investigating soot formation/oxidation in multi-dimensional laminar coflow diffusion flames taking into account soot polydispersity and fractal-like aggregate structure. The second goal is to use the tool to study soot aggregate formation/oxidation in experimentally studied laminar coflow diffusion flames to advance the understanding of soot aggregate formation/oxidation mechanism. The first part of the thesis deals with the large CPU time problem when detailed models are coupled together. Using the domain decomposition method, a high performance parallel flame code is successfully developed. An advanced sectional aerosol dynamics model which can model fractal-like aggregate structure is successfully implemented into the parallel flame code. The performance of the parallel code is demonstrated through its application to the modeling of soot formation/oxidation in a laminar coflow CH4/air diffusion flame. The parallel efficiency reaches as high as 83%. The second part of the thesis numerically explores soot aggregate formation in a laminar coflow C2H4/air diffusion flame using detailed PAH-based combustion chemistry and a PAH-based soot formation/oxidation model. Compared to the measured data, flame temperature, axial velocity, C2H2 and OH concentrations, soot volume fraction, the average diameter and the number density of primary particles are reasonably well predicted. However, it is very challenging to predict effectively the average degree of particle aggregation. To do so, particle-particle and fluid-particle interactions that may cause non-unitary soot coagulation efficiency need to be considered. The original coagulation model is enhanced in this thesis to accommodate soot coagulation efficiency. Different types of soot coagulation efficiency are numerically investigated. It is found that a simple adjustment of soot coagulation efficiency from 100% to 20% provides good predictions on soot aggregate structure as well as flame properties. In the third part of the thesis, the effects of oxidation-driven soot aggregate fragmentation on aggregate structure and soot oxidation rate are studied. Three fragmentation models with different fragmentation patterns are developed and implemented into the sectional aerosol dynamics model. The implementation of oxidation-driven aggregate fragmentation significantly improves the prediction of soot aggregate structure in the soot oxidation region.

The first goal of this thesis is to develop and validate a modeling tool into which fundamental combustion chemistry and aerosol dynamics theory are implemented for investigating soot formation/oxidation in multi-dimensional laminar coflow diffusion flames taking into account soot polydispersity and fractal-like aggregate structure. The second goal is to use the tool to study soot aggregate formation/oxidation in experimentally studied laminar coflow diffusion flames to advance the understanding of soot aggregate formation/oxidation mechanism. The first part of the thesis deals with the large CPU time problem when detailed models are coupled together. Using the domain decomposition method, a high performance parallel flame code is successfully developed. An advanced sectional aerosol dynamics model which can model fractal-like aggregate structure is successfully implemented into the parallel flame code. The performance of the parallel code is demonstrated through its application to the modeling of soot formation/oxidation in a laminar coflow CH4/air diffusion flame. The parallel efficiency reaches as high as 83%. The second part of the thesis numerically explores soot aggregate formation in a laminar coflow C2H4/air diffusion flame using detailed PAH-based combustion chemistry and a PAH-based soot formation/oxidation model. Compared to the measured data, flame temperature, axial velocity, C2H2 and OH concentrations, soot volume fraction, the average diameter and the number density of primary particles are reasonably well predicted. However, it is very challenging to predict effectively the average degree of particle aggregation. To do so, particle-particle and fluid-particle interactions that may cause non-unitary soot coagulation efficiency need to be considered. The original coagulation model is enhanced in this thesis to accommodate soot coagulation efficiency. Different types of soot coagulation efficiency are numerically investigated. It is found that a simple adjustment of soot coagulation efficiency from 100% to 20% provides good predictions on soot aggregate structure as well as flame properties. In the third part of the thesis, the effects of oxidation-driven soot aggregate fragmentation on aggregate structure and soot oxidation rate are studied. Three fragmentation models with different fragmentation patterns are developed and implemented into the sectional aerosol dynamics model. The implementation of oxidation-driven aggregate fragmentation significantly improves the prediction of soot aggregate structure in the soot oxidation region.

The gaseous species concentration of Jet A-1, GTL, CTL and a blend of 80 vol.% GTL and 20 vol.% hexanol jet fuels in laminar coflow diffusion flames have been measured and studied. These species are carbon monoxide, carbon dioxide, oxygen, methane, ethane, ethylene, propylene, and acetylene. Benzene and propyne concentrations were also detected in CTL flames. 1-Butene has been quantified for the blend of GTL and hexanol flame. The detailed experimental setup has been described and results from different flames are compared. The CO is produced in a same amount in all the flames. The CTL flame had the largest and GTL/hexanol flame had lowest CO2 concentrations. The results indicate that GTL and GTL hexanol blend flames produce similar concentrations for all the measured hydrocarbon species and have the highest concentration among all the jet fuels. The experimental results from Jet A-1 fuel are also compared with numerical studies by Saffaripour et al.

The gaseous species concentration of Jet A-1, GTL, CTL and a blend of 80 vol.% GTL and 20 vol.% hexanol jet fuels in laminar coflow diffusion flames have been measured and studied. These species are carbon monoxide, carbon dioxide, oxygen, methane, ethane, ethylene, propylene, and acetylene. Benzene and propyne concentrations were also detected in CTL flames. 1-Butene has been quantified for the blend of GTL and hexanol flame. The detailed experimental setup has been described and results from different flames are compared. The CO is produced in a same amount in all the flames. The CTL flame had the largest and GTL/hexanol flame had lowest CO2 concentrations. The results indicate that GTL and GTL hexanol blend flames produce similar concentrations for all the measured hydrocarbon species and have the highest concentration among all the jet fuels. The experimental results from Jet A-1 fuel are also compared with numerical studies by Saffaripour et al.

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