Large-eddy simulation (LES) is emerging as a promising computational tool for reacting flows. High-order schemes for LES are desirable to achieve improved solution accuracy with reduced computational cost. In this study, a parallel, block-based, three-dimensional high-order central essentially non-oscillatory (CENO) finite-volume scheme for LES of premixed turbulent combustion is developed for Cartesian mesh. This LES formulation makes use of the flame surface density (FSD) for subfilter-scale reaction rate modelling. An algebraic model is used to approximate the FSD. A detailed explanation of the governing equations for LES and the mathematical framework for CENO schemes are presented. The CENO reconstruction is validated and is also applied to three-dimensional Euler equations prior to its application to the equations governing LES of reacting flows.

Large-eddy simulation (LES) is emerging as a promising computational tool for reacting flows. High-order schemes for LES are desirable to achieve improved solution accuracy with reduced computational cost. In this study, a parallel, block-based, three-dimensional high-order central essentially non-oscillatory (CENO) finite-volume scheme for LES of premixed turbulent combustion is developed for Cartesian mesh. This LES formulation makes use of the flame surface density (FSD) for subfilter-scale reaction rate modelling. An algebraic model is used to approximate the FSD. A detailed explanation of the governing equations for LES and the mathematical framework for CENO schemes are presented. The CENO reconstruction is validated and is also applied to three-dimensional Euler equations prior to its application to the equations governing LES of reacting flows.

Increasingly stringent emission requirements and dwindling petroleum reserves have generated interest in expanding the role of synthesis gas (syngas) fuels in power generation applications. Syngas fuels are the product of gasifying organic-based feedstock such as coal and biomass and are composed of mainly H₂ and CO. However, the use of syngas fuels in lean premixed gas turbine systems has been limited in part because the behavior of turbulent flames in these mixtures at practical gas turbine operating conditions are not well understood. This thesis presents an investigation of the influence of fuel composition and pressure on the turbulent consumption speed, ST,GC, and the turbulent flame brush thickness, FBT, for these mixtures. ST,GC and FBT are global parameters which represent the average rate of conversion of reactants to products and the average heat release distribution of the turbulent flame respectively. A comprehensive database of turbulent consumption speed measurements obtained at pressures up to 20 atm and H₂/CO ratios of 30/70 to 90/10 by volume is presented. There are two key findings from this database. First, mixtures of different H₂/CO ratios but with the same un-stretched laminar flame speeds, SL,0, exposed to the same turbulence intensities, u'rms , have different turbulent consumption speeds. Second, higher pressures augment the turbulent consumption speed when SL,0 is held constant across pressures and H₂/CO ratios. These observations are attributed to the mixture stretch sensitivities, which are incorporated into a physics-based model for the turbulent consumption speed using quasi-steady leading points concepts. The derived scaling law closely resembles Damkhler's classical turbulent flame speed scaling, except that the maximum stretched laminar flame speed, SL,max, arises as the normalizing parameter. Scaling the ST,GC data by SL,max shows good collapse of the data at fixed pressures, but systematic differences between data taken at different pressures are observed. These differences are attributed to non-quasi-steady chemistry effects, which are quantified with a Damkhler number defined as the ratio of the chemical time scale associated with SL,max and a fluid mechanic time scale. The observed scatter in the normalized turbulent consumption speed data correlates very well with this Damkhler number, suggesting that ST,GC can be parameterized by u'rms/SL,max and the leading point Damkhler number. Finally, a systematic investigation of the influence of pressure and fuel composition on the flame brush thickness is presented. The flame brush thickness is shown to be independent of the H₂/CO ratio if SL,0 is held constant across the mixtures. However, increasing the equivalence ratio for lean mixtures at a constant H₂/CO ratio, results in a thicker flame brush. Increasing the pressure is shown to augment the flame brush thickness, a result which has not been previously reported in the literature. Classical correlations based on turbulent diffusion concepts collapse the flame brush thickness data obtained at fixed u'rms/U₀ and pressure reasonably well, but systematic differences exist between the data at different u'rms/U₀ and pressures.

Autoignition of non-premixed methane-air mixtures is investigated using first-order Conditional Moment closure (CMC). In CMC, scalar quantities are conditionally averaged with respect to a conserved scalar, usually the mixture fraction. The conditional fluctuations are often of small order, allowing the chemical source term to be modeled as a function of the conditional species concentrations and the conditional enthalpy (temperature). The first-order CMC derivation leaves many terms unclosed such as the conditional scalar dissipation rate, velocity and turbulent fluxes, and the probability density function. Submodels for these quantities are discussed and validated against Direct Numerical Simulations (DNS). The CMC and the turbulent velocity and mixing fields calculations are decoupled based on the frozen mixing assumption, and the CMC equations are cross-stream averaged across the flow following the shear flow approximation. Finite differences are used to discretize the equations, and a two-step fractional method is implemented to treat separately the stiff chemical source term. The stiff ODE solver LSODE is used to solve the resulting system of equations. The recently developed detailed chemical kinetics mechanism UBC-Mech 1.0 is employed throughout this study, and preexisting mechanisms are visited. Several ignition criteria are also investigated. Homogeneous and inhomogeneous CMC calculations are performed in order to investigate the role of physical transport in autoignition. Furthermore, the results of the perfectly homogeneous reactor calculations are presented and the critical value of the scalar dissipation rate for ignition is determined. The results are compared to the shock tube experimental data of Sullivan et al. The current results show good agreement with the experiments in terms of both ignition delay and ignition kernel location, and the trends obtained in the experiments are successfully reproduced. The results were shown to be sensitive to the scalar dissipation model, the chemical kinetics, and the ignition criterion.

Autoignition of non-premixed methane-air mixtures is investigated using first-order Conditional Moment closure (CMC). In CMC, scalar quantities are conditionally averaged with respect to a conserved scalar, usually the mixture fraction. The conditional fluctuations are often of small order, allowing the chemical source term to be modeled as a function of the conditional species concentrations and the conditional enthalpy (temperature). The first-order CMC derivation leaves many terms unclosed such as the conditional scalar dissipation rate, velocity and turbulent fluxes, and the probability density function. Submodels for these quantities are discussed and validated against Direct Numerical Simulations (DNS). The CMC and the turbulent velocity and mixing fields calculations are decoupled based on the frozen mixing assumption, and the CMC equations are cross-stream averaged across the flow following the shear flow approximation. Finite differences are used to discretize the equations, and a two-step fractional method is implemented to treat separately the stiff chemical source term. The stiff ODE solver LSODE is used to solve the resulting system of equations. The recently developed detailed chemical kinetics mechanism UBC-Mech 1.0 is employed throughout this study, and preexisting mechanisms are visited. Several ignition criteria are also investigated. Homogeneous and inhomogeneous CMC calculations are performed in order to investigate the role of physical transport in autoignition. Furthermore, the results of the perfectly homogeneous reactor calculations are presented and the critical value of the scalar dissipation rate for ignition is determined. The results are compared to the shock tube experimental data of Sullivan et al. The current results show good agreement with the experiments in terms of both ignition delay and ignition kernel location, and the trends obtained in the experiments are successfully reproduced. The results were shown to be sensitive to the scalar dissipation model, the chemical kinetics, and the ignition criterion.

Turbulent combustion processes are inherently unsteady and, thus, a source of acoustic radiation, which occurs due to the unsteady expansion of reacting gases. While prior studies have extensively characterized the total sound power radiated by turbulent flames, their spectral characteristics are not well understood. The objective of this research work is to measure the flow and acoustic properties of an open turbulent premixed jet flame and explain the spectral trends of combustion noise. The flame dynamics were characterized using high speed chemiluminescence images of the flame. A model based on the solution of the wave equation with unsteady heat release as the source was developed and was used to relate the measured chemiluminescence fluctuations to its acoustic emission. Acoustic measurements were performed in an anechoic environment for several burner diameters, flow velocities, turbulence intensities, fuels, and equivalence ratios. The acoustic emissions are shown to be characterized by four parameters: peak frequency (Fpeak), low frequency slope (beta), high frequency slope (alpha) and Overall Sound Pressure Level (OASPL). The peak frequency (Fpeak) is characterized by a Strouhal number based on the mean velocity and a flame length. The transfer function between the acoustic spectrum and the spectrum of heat release fluctuations has an f^2 dependence at low frequencies, while it converged to a constant value at high frequencies. Furthermore, the OASPL was found to be characterized by (Fpeak mfH)^2, which resembles the source term in the wave equation.

We explore the capability of lattice Boltzmann equation (LBE) method for complex fluid flows involving turbulence, mixing, and reaction. In the first study, LBE schemes for binary scalar mixing and multi-component reacting flow with reactions are developed. Simulations of initially non-premixed mixtures yield scalar probability distribution functions that are in good agreement with numerical data obtained from Navier-Stokes (NS) equation based computation. One-dimensional chemically-reacting flow simulation of a premixed mixture yields a flame speed that is consistent with experimentally determined value. The second study involves direct numerical simulation (DNS) and large-eddy simulation (LES) of decaying homogenous isotropic turbulence (HIT) with and without frame rotation. Three categories of simulations are performed: (i) LBE-DNS in both inertial and rotating frames; (ii) LBE-LES in inertial frame; (iii) Comparison of the LBE-LES vs. NS-LES. The LBE-DNS results of the decay exponents for kinetic energy k and dissipation rate ε, and the low wave-number scaling of the energy spectrum agree well with established classical results. The LBE-DNS also captures rotating turbulence physics. The LBE-LES accurately captures low-wave number scaling, energy decay and large scale structures. The comparisons indicate that the LBE-LES simulations preserve flow structures somewhat more accurately than the NS-LES counterpart. In the third study, we numerically investigate the near-field mixing features in low aspect-ratio (AR) rectangular turbulent jets (RTJ) using the LBE method. We use D3Q19 multiple-relaxation-time (MRT) LBE incorporating a subgrid Smagorinsky model for LES. Simulations of four jets which characterized by AR, exit velocity, and Reynolds number are performed. The investigated near-field behaviors include: (1) Decay of mean streamwise velocity (MSV) and inverse MSV; (2) Spanwise and lateral profiles of MSV; (3) Half-velocity width development and MSV contours; and (4) Streamwise turbulence intensity distribution and spanwise profiles of streamwise turbulence intensity. The computations are compared against experimental data and the agreement is good. We capture both unique features of RTJ: the saddle-back spanwise profile of MSV and axis-switching of long axis from spanwise to lateral direction. Overall, this work serves to establish the feasibility of the LBE method as a viable tool for computing mixing, combustion, and turbulence.

In the design of high-hydrogen content gas turbines for power generation, flashback of the turbulent flame by propagation through the low velocity boundary layers in the premixing region is an operationally dangerous event. The high reactivity of hydrogen combined with enhanced flammability lim- its (compared to natural gas) promotes flame propagation along low-speed boundary layers adjoining the combustion walls. This work focuses on the simulation of boundary layer flashback using large-eddy simulations (LES). A canonical channel configuration is studied to assess the capabilities of LES and determine the modeling requirements for boundary layer flashback simulations. To extend this work to complex geometries, a new reactive low-Mach number solver has been written in an unstructured code. / text

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