Date of Award


Document Type


Degree Name

Master of Science (MS)


Chemical Engineering

First Advisor

Gautham Krishnamoorthy


To account for the thermal and chemical effects associated with the high CO2 concentrations in an oxy-combustion atmosphere, several refined gas-phase chemistry and radiative property models have been formulated for laminar to highly turbulent systems. This thesis examines the accuracies of several chemistry and radiative property models employed in computational fluid dynamic (CFD) simulations of laminar to transitional oxy-methane diffusion flames by comparing their predictions against experimental data. Literature review about chemistry and radiation modeling in oxy-combustion atmospheres considered turbulent systems where the predictions are impacted by the interplay and accuracies of the turbulence, radiation and chemistry models. Thus, by considering a laminar system we minimize the impact of turbulence and the uncertainties associated with turbulence models.

In the first section of this thesis, an assessment and validation of gray and non-gray formulations of a recently proposed weighted-sum-of-gray gas model in oxy-combustion scenarios was undertaken. Predictions of gas, wall temperatures and flame lengths were in good agreement with experimental measurements. The temperature and flame length predictions were not sensitive to the radiative property model employed. However, there were significant variations between the gray and non-gray model radiant fraction predictions with the variations in general increasing with decrease in Reynolds numbers possibly attributed to shorter flames and steeper temperature gradients. The results of this section confirm that non-gray model predictions of radiative heat fluxes are more accurate than gray model predictions especially at steeper temperature gradients.

In the second section, the accuracies of three gas-phase chemistry models were assessed by comparing their predictions against experimental measurements of temperature, species concentrations and flame lengths. The chemistry was modeled employing the Eddy Dissipation Concept (EDC) employing a 41-step detailed chemistry mechanism, the non-adiabatic extension of the equilibrium Probability Density Function (PDF) based mixture-fraction model and a two-step global finite rate chemistry model with modified rate constants proposed to work well in oxy-methane flames. Based on the results from this section, the equilibrium PDF model in conjunction with a high-fidelity non-gray model for the radiative properties of the gas-phase may be deemed as accurate to capture the major gas species concentrations, temperatures and flame lengths in oxy-methane flames.

The third section examines the variations in radiative transfer predictions due to the choice of chemistry and gas-phase radiative property models. The radiative properties were estimated employing four weighted-sum-of-gray-gases models (WSGGM) that were formulated employing different spectroscopic/model databases. An average variation of 14 - 17% in the wall incident radiative fluxes was observed between the EDC and equilibrium mixture fraction chemistry models, due to differences in their temperature predictions within the flame. One-dimensional, line-of-sight radiation calculations showed a 15 - 25 % reduction in the directional radiative fluxes at lower axial locations as a result of ignoring radiation from CO and CH4. Under the constraints of fixed temperature and species distributions, the flame radiant power estimates and average wall incident radiative fluxes varied by nearly 60% and 11% respectively among the different WSGG models.