Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene, thereby reducing the production of soot precursors. The study concludes that the oxygenated molecules in biofuels follow similar combustion pathways to the hydrocarbons in petroleum fuels. The oxygenated moiety's ability to sequester carbon from forming soot precursors is highlighted. However, the direct formation of oxygenated hydrocarbons warrants further investigation into the environmental and health impacts of practical biofuel combustion systems.

Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene, thereby reducing the production of soot precursors. The study concludes that the oxygenated molecules in biofuels follow similar combustion pathways to the hydrocarbons in petroleum fuels. The oxygenated moiety's ability to sequester carbon from forming soot precursors is highlighted. However, the direct formation of oxygenated hydrocarbons warrants further investigation into the environmental and health impacts of practical biofuel combustion systems.

Wave engines are a class of unsteady, air-breathing propulsion devices that use an intermittent combustion process to generate thrust. The inherently simple mechanical design of the wave engine allows for a relatively low cost per unit propulsion system, yet unsatisfactory overall performance has severely limited the development of commercially successful wave engines. The primary objective of this investigation was to develop a more detailed physical understanding of the influence of gas dynamic nonlinearities, unsteady combustion processes, and engine shape on overall wave engine performance. Within this study, several numerical models were developed and applied to wave engines and related applications. The first portion of this investigation examined the influence of duct shape on driven oscillations in acoustic compression devices, which represent a simplified physical system closely related in several ways to the wave engine. A numerical model based on an application of the Galerkin method was developed to simulate large amplitude, one-dimensional acoustic waves driven in closed ducts. Results from this portion of the investigation showed that gas-dynamic nonlinearities significantly influence the properties of driven oscillations by transferring acoustic energy from the fundamental driven mode into higher harmonic modes. The second portion of this investigation presented and analyzed results from a numerical model of wave engine dynamics based on the quasi one-dimensional conservation equations in addition to separate sub-models for mixing and heat release. This model was then used to perform parametric studies of the characteristics of mixing and engine shape. The objectives of these studies were to determine the influence of mixing characteristics and engine shape on overall wave engine performance and to develop insight into the physical processes controlling overall performance trends. Results from this model showed that wave engine performance was strongly dependent on the coupling between the unsteady heat release that drives oscillations in the engine and the characteristics that determine the acoustic properties of the engine such as engine shape and mean property gradients. Simulation results showed that average thrust generation decreased dramatically when the natural acoustic mode frequencies of the engine and the frequency content of the unsteady heat release were not aligned.

In the first part of this work, instability is correctly predicted for a Rijke tube with a new two-term acoustic forcing term derived from a one-dimensional flame dynamics model. The new two-term acoustic forcing term, which is comprised of the summation of chemical heat release rate and heat transfer due to convection, correctly predicts instability where older models of acoustic forcing based solely on chemical heat release rate incorrectly predicted stability. This stability analysis correctly predicts the inlet conditions of the instability in addition to the frequency of instability. In the second part of this work, networks of dynamic well-stirred reactors are used to model qualitative behavior observed in turbulent combustion. First a model of dynamic well-stirred reactor is derived, and then several reactors are coupled together by recirculation. The dynamics of the various models are computed and assessed. The models exhibit interesting behavior that has been viewed experimentally including hysteresis and peaking in the dynamic response. / Master of Science

The growing effect of combustion pollutant emission on the environment and increasing petroleum prices are driving development of design methodologies for clean and efficient industrial combustion technologies. The design optimization methodology employs numerical algorithms to find the optimal solution of a design problem by converting it into a multivariate minimization problem. This is done by defining a vector of design parameters that specifies the design configuration, and an objective function that quantifies the performance of the design, usually so the optimal design outcome minimizes the objective function. A numerical algorithm is then employed to find the design parameters that minimize the objective function; these parameters thus specify the optimal design. However this technique is used in several other fields of research, its application to industrial combustion is fairly new. In the present study, a statistical optimization method called response surface methodology is connected to a CFD solver to find the highest combustion efficiency by changing the inlet air swirl number and burner quarl angle in a furnace. OpenFOAM is used to model the steady-state combustion of natural gas in the 300 KW BERL combustor. The main barrier to applying optimization in the design of industrial combustion equipment is the substantial computational effort needed to carry out the CFD simulation every time the objective function needs to be evaluated. This is intensified by the stiffness of the coupled governing partial differential equations, which can cause instability and divergent simulations. The present study addresses both of these issues by initializing the flow field for each objective function evaluation with the numerical results of the previously converged point. This modification dramatically reduced computation time. The combustion of diesel spray in the GenTex 50M process heater is investigated in the next part of this thesis. Experimental and numerical studies were carried out for both the cold spray and the diesel combustion where the numerical results satisfactorily predicted the observations. The simulation results show that, when carrying out a parametric design of a liquid fuel-fired combustor it is necessary to consider the effect of design parameters on the spray aerodynamic characteristics and size distribution, the air/spray interactions, and the size of the recirculation zones.

Accurate models for the mixing of fuel and oxidizer at small, unresolved flow length scales are critical to the predictive skill of large eddy simulation (LES) of turbulent combustion. Subfilter scalar variance and subfilter scalar dissipation rate are important parameters in combustion modeling approaches based on a conserved scalar, but are prone to numerical and modeling errors due to the nature of practical LES computations. This work examines the errors incurred in these models using a novel method that couples LES scalar modeling with direct numerical simulation (DNS) of homogeneous isotropic turbulence and offers modeling and numerical techniques to address these errors. In the coupled DNS-LES method, DNS velocity fields are evolved simultaneously with LES scalar fields. The filtered DNS velocities are supplied to the LES scalar equations, instead of solving the LES momentum equations. This removes the effect of errors in the filtered scalar evolution from the scalar modeling analysis. Results obtained using the coupled DNS-LES approach, which permits detailed study of physics-related and numerical errors in scalar modeling, show that widely used algebraic dynamic models for subfilter scalar variance lack accuracy due to faulty equilibrium modeling assumptions and sensitivity to numerical error. Transport equation models for variance show superior performance, provided that the scalar dissipation rate model coefficient is set appropriately. For this purpose, a new dynamic approach for nonequilibrium modeling of subfilter scalar dissipation rate is developed and validated through a priori tests in an inhomogeneous jet flow and using the coupled DNS-LES method for assessment of numerical error effects. Explicit filtering is assessed as means to control numerical error in LES scalar modeling and the scalar equations are reformulated to account for the explicit filtering technique. Numerical convergence of the mean subfilter scalar variance prediction with increasing grid resolution is demonstrated. / text

The growing effect of combustion pollutant emission on the environment and increasing petroleum prices are driving development of design methodologies for clean and efficient industrial combustion technologies. The design optimization methodology employs numerical algorithms to find the optimal solution of a design problem by converting it into a multivariate minimization problem. This is done by defining a vector of design parameters that specifies the design configuration, and an objective function that quantifies the performance of the design, usually so the optimal design outcome minimizes the objective function. A numerical algorithm is then employed to find the design parameters that minimize the objective function; these parameters thus specify the optimal design. However this technique is used in several other fields of research, its application to industrial combustion is fairly new. In the present study, a statistical optimization method called response surface methodology is connected to a CFD solver to find the highest combustion efficiency by changing the inlet air swirl number and burner quarl angle in a furnace. OpenFOAM is used to model the steady-state combustion of natural gas in the 300 KW BERL combustor. The main barrier to applying optimization in the design of industrial combustion equipment is the substantial computational effort needed to carry out the CFD simulation every time the objective function needs to be evaluated. This is intensified by the stiffness of the coupled governing partial differential equations, which can cause instability and divergent simulations. The present study addresses both of these issues by initializing the flow field for each objective function evaluation with the numerical results of the previously converged point. This modification dramatically reduced computation time. The combustion of diesel spray in the GenTex 50M process heater is investigated in the next part of this thesis. Experimental and numerical studies were carried out for both the cold spray and the diesel combustion where the numerical results satisfactorily predicted the observations. The simulation results show that, when carrying out a parametric design of a liquid fuel-fired combustor it is necessary to consider the effect of design parameters on the spray aerodynamic characteristics and size distribution, the air/spray interactions, and the size of the recirculation zones.

No description available.

<p>In this thesis, gas explosions inside pipes are considered. Laboratory experiments and numerical simulations are the basis of the thesis. The target of the work was to develop numerical models that could predict accidental gas explosions inside pipes.</p><p>Experiments were performed in circular steel pipes, with an inner diameter of 22.3 mm, and a plexiglass pipe, with an inner diameter of 40 mm. Propane, acetylene and hydrogen at various equivalence ratios in air were used. Pressure was recorded by Kistler pressure transducers and flame propagation was captured by photodiodes, a SLR camera and a high-speed camera. The experiments showed that acoustic oscillations would occur in the pipes, and that the frequencies of these oscillations are determined by the pipe length. Several inversions of the flame front can occur during the flame propagation in a pipe. These inversions are appearing due to quenching of the flame front at the pipe wall and due to interactions of the flame front with the longitudinal pressure waves in the pipe. Transition to detonation was achieved in acetylene-air mixtures in a 5 m steel pipe with 4 small obstructions.</p><p>Simulations of the flame propagation in smooth pipes were performed with an 1D MATLAB version of the Random Choice Method (RCMLAB). Methods for estimation of quasi 1D burning velocities and of pipe outlet conditions from experimental pressure data were implemented into this code. The simulated pressure waves and flame propagation were compared to the experimental results and there are good agreements between the results.</p><p>Simulations were also performed with the commercial CFD code FLACS. They indicated that to properly handle the longitudinal pressure oscillations in pipes, at least 7 grid cells in each direction of the pipe cross-section and a Courant number of maximum 1 should be used. It was shown that the current combustion model in FLACS gave too high flame speeds initially for gas explosions in a pipe with an inner width of 40 mm.</p>

In this thesis, gas explosions inside pipes are considered. Laboratory experiments and numerical simulations are the basis of the thesis. The target of the work was to develop numerical models that could predict accidental gas explosions inside pipes. Experiments were performed in circular steel pipes, with an inner diameter of 22.3 mm, and a plexiglass pipe, with an inner diameter of 40 mm. Propane, acetylene and hydrogen at various equivalence ratios in air were used. Pressure was recorded by Kistler pressure transducers and flame propagation was captured by photodiodes, a SLR camera and a high-speed camera. The experiments showed that acoustic oscillations would occur in the pipes, and that the frequencies of these oscillations are determined by the pipe length. Several inversions of the flame front can occur during the flame propagation in a pipe. These inversions are appearing due to quenching of the flame front at the pipe wall and due to interactions of the flame front with the longitudinal pressure waves in the pipe. Transition to detonation was achieved in acetylene-air mixtures in a 5 m steel pipe with 4 small obstructions. Simulations of the flame propagation in smooth pipes were performed with an 1D MATLAB version of the Random Choice Method (RCMLAB). Methods for estimation of quasi 1D burning velocities and of pipe outlet conditions from experimental pressure data were implemented into this code. The simulated pressure waves and flame propagation were compared to the experimental results and there are good agreements between the results. Simulations were also performed with the commercial CFD code FLACS. They indicated that to properly handle the longitudinal pressure oscillations in pipes, at least 7 grid cells in each direction of the pipe cross-section and a Courant number of maximum 1 should be used. It was shown that the current combustion model in FLACS gave too high flame speeds initially for gas explosions in a pipe with an inner width of 40 mm.