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At the royal institute of technology (KTH) in the department of applied process metallurgy, a novel modelling approach has been developed which allows a dynamic coupling between the commercial thermodynamic software Thermo-Calc and the commercial computational fluid dynamic (CFD) software Ansys Fluent, only referred to as Fluent in the study. The dynamic coupling approach is used to provide numerical CFD-models with thermodynamic data for the thermo-physical properties and for the fluid-fluid chemical reactions occurring in metallurgical processes. The main assumption forthe dynamic coupling approach is the existence of local equilibrium in each computational cell. By assuming local equilibrium in each computational cell it is possible to use thermodynamic data from thermodynamic databases instead of kinetic data to numerically simulate chemical reactions. The dynamic coupling approach has been used by previous studies to numerically simulate chemical reactions in metallurgical processes with good results. In order to validate the dynamic coupling approach further, experimental data is required regarding surface reactions. In this study, a graphiteand metallurgical coke oxidation experimental setup was suggested in order to provide the needed experimental data. With the experimental data, the ability of the dynamic couplings approach to numerically predict the outcome of surface reactions can be tested.By reviewing the literature, the main experimental apparatus suggested for the oxidationexperiments was a thermo-gravimetric analyzer (TGA). The TGA can provide experimental data regarding the reaction rate, kinetic parameters and mass loss as a function of both temperature and time. An experimental setup and procedure were also suggested.In order to test the ability of Fluent to numerically predict the outcome of surface reactions, without any implementation of thermodynamic data from Thermo-Calc, a benchmarking has been conducted. Fluent is benchmarked against graphite oxidation experiments conducted by Kim and No from the Korean advanced institute of science and technology (KAIST). The experimental graphite oxidation rates were compared with the numerically calculated graphite oxidation rates obtained from Fluent. A good match between the experimental graphite oxidation rates and the numerically calculated graphite oxidation rates were obtained. A parameter study was also conducted in order to study the effect of mass diffusion, gas flow rate and the kinetic parameters on the numerically calculated graphite oxidation rate. The results of the parameter study were partially supported by previous graphite oxidation studies. Thus, Fluent proved to be a sufficient numerical tool for numerically predicting the outcome of surface reactions regarding graphite oxidation at zero burn-off degree.

Contemporary tools for experimentation and computational modeling of unsteady reacting flow open new opportunities for engineering insight into dynamic phenomena. In the work presented here, a novel use of proper orthogonal decomposition (POD) is described to validate the structure of dominant heat release and flow features in the flame, shear-layer, and wake of a bluff-body-stabilized flame. A general validation process is presented which involves a comparison of experimental and computational results, beginning with single-point mean statistics and then extending to the dynamic modes of the data using POD to reduce the ensemble of instantaneous flow field snapshots. The results demonstrate the use of this technique by applying it to large eddy simulations of the bluff body stabilized premixed combustion experiment. Large-eddy simulations (LES) using both Fluent and OpenFOAM were conducted to reproduce experiments conducted in an experimental test rig which was built as part of this work to study the behavior of turbulent premixed flames stabilized by bluff bodies. Planar Particle-Image Velocimetry (PIV) and filtered chemiluminescence were used to characterize the flow in the experiment's reacting and non-reacting regimes respectively. While PIV measurements could be compared directly to the velocity field in the simulations, the chemiluminescence measurements represented a line-of sight signal which was not directly comparable to the LES model. To account for this, the heat release in the LES models was integrated along simulated lines of sight by solving an additional discretized differential equation with heat release as the source term. The results show generally good agreement between the dominant modes of the experiment with those of the numerical simulations. By isolating the dynamic modes from each other via the proper orthogonal decomposition, it was shown the models were able to accurately reproduce the size, shape, amplitude, and timescale of various dynamic modes which exist the experiment, some of which are dwarfed by the other flow features and are not apparent using time-averaging approaches or by inspection of instantaneous snapshots of the flow. / Ph. D.