The present work focuses on a computational study of a simplified soot model to predict soot production and destruction in methane/oxidizer (O2 and N2) and ethylene/air flames using a one-dimensional laminar opposed diffusion flame setup. Two different detailed reaction mechanisms (361 reactions and 61 species for methane/oxidizer flame and 527 reactions and 99 species for ethylene/air flame) are used to validate the simplified soot model in each flame. The effects of strain rate and oxygen content on the soot production and destruction are studied, and the soot related properties such as soot volume fraction, particle number density and particle diameter are compared with published results. The results show reasonable agreement with data and that the soot volume fraction decreases with higher strain rate and lower oxygen content. The simplified soot model has also been used with two reduced reaction mechanisms (12-step, 16-species for methane flame and 20-species for ethylene flame) since such reduced mechanisms are computationally more efficient for practical application. The profiles of the physical properties and the major species are in excellent agreement with the results using the detailed reaction mechanisms. However, minor hydrocarbon-species such as acetylene (C2H2) that is the primary pyrolysis species in the simplified soot model is significantly over predicted and this, in turn, results in an over-prediction of soot production. Finally, the reduced reaction mechanism is modified to get more accurate prediction of the minor hydrocarbon-species. The modified reduced reaction mechanism shows that the soot prediction can be improved by improving the predictions of the key minor species.

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A turbulent diffusion flame that is typically used in a thermal spray coating system was analyzed in this study, as part of a diagnostic and development program undertaken by a research group at Queen’s University. Contributions made by this researcher were to numerically and experimentally investigate velocity and turbulent fields of the gaseous phase of the jet. Numerical and experimental analyses have been further developed upon previous research, with improved numerical methods and advanced experimental instrumentation. Numerous numerical simulations were performed in both two dimensional axisymmetric and three dimensional wedge geometries, while testing the dependence of the final solution on various physical models. Numerical analyses revealed the requirement for simulating this problem in three dimensions and improved turbulence modeling to account for relatively high levels of anisotropy. Velocity and turbulent measurements of non-reacting and combusting jets were made with a laser Doppler anemometer to validate numerical models. Excellent agreement was found between predicted and measured velocity and turbulent quantities for cold flow cases. However, numerical predictions did not agree quite as well with experiments of the flame due to limitations in modeling techniques and flow tracking abilities of tracer particles used in experimentation. / Thesis (Master, Mechanical and Materials Engineering) -- Queen's University, 2007-09-28 13:05:54.365

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Heat-release in CI engines occurs in the presence of concentration and temperature gradients. Recognizing the need for a validation of chemical kinetic models in transport-affected systems, this study employs non-premixed systems to better understand complex couplings between low/high temperature oxidation kinetics and diffusive transport. This dissertation is divided into two sections. In the first section, a two-stage Lagrangian model compares model prediction of ignition delay time and experimental data from the KAUST ignition quality tester, and ignition data for liquid sprays in constant volume combustion chambers. The TSL employed in this study utilizes detailed chemical kinetics while also simulating basic mixing processes. The TSL model was found to be efficient in simulating IQT in long ignition delay time fuels; it was also effective in CVCC experiments with high injection pressures, where physical processes contributed little to ignition delay time. In section two, an atmospheric pressure counterflow burner was developed and fully validated. The counterflow burner was employed to examine the effects of molecular structure on low/high temperature reactivity of various fuels in transport-affected systems. These effects were investigated through measurement of conditions of extinction and ignition of various fuel/oxidizer mixtures. Data generated were used to validate various chemical kinetic models in diffusion flames. Where necessary, suggestions were made for improving these models. For hot flames studies, tested fuels included C3-C4 alcohols and six FACE gasoline fuels. Results for alcohols indicated that the substituted alcohols were less reactive than the normal alcohols. The ignition temperature of FACE gasoline was found to be nearly identical, while there was a slight difference in their extinction limits. Predictions by Sarathy et al. (2014) alcohol combustion model, and by the gasoline surrogate model (Sarathy et al., 2015), agreed with the experimental data. For cool diffusion flames studies, tested fuels included butane isomers, naphtha, gasolines and their surrogates. Results revealed that the addition of ozone successfully established cool flames in the fuels at low and moderate strain rates. Numerical simulations were performed to replicate the extinction limits of the cool flames of butane isomers. The model captured experimental trends for both fuels; but over-predicted their extinction limits.

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