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Centered one-dimensional unsteady expansion calculated for reacting gas mixture subject to vibrational and chemical nonequilibrium
Propulsion systems planned for use late in this century and beyond will require appropriate physical models for describing supersonic combustion and numerical techniques for solving the model governing equations. A computer program to study these flows is reported which considers the multicomponent diffusion and convection of important chemical species, the finite-rate reaction of these species, and the resulting interaction of the field mechanics and the chemistry. The application of the program to a spatially developing and reacting mixing layer, which serves an an excellent physical model for the mixing and reaction processes that take place in a scramjet combustor, is reported. Several techniques to enhance the fuel-air mixing and growth of that layer and improve its overall combustion efficiency are considered.
At flight speeds, the residence time for atmospheric air ingested into a scramjet inlet and exiting from the engine nozzle is on the order of a millisecond. Therefore, fuel injected into the air must efficiently mix within tens of microseconds and react to release its energy in the combustor. The overall combustion process should be mixing controlled to provide a stable operating environment; in reality, however, combustion in the upstream portion of the combustor, particularly at higher Mach numbers, is kinetically controlled where ignition delay times are on the same order as the fluid scale. Both mixing and combustion time scales must be considered in a detailed study of mixing and reaction in a scramjet to understand the flow processes and to ultimately achieve a successful design. Although the geometric configuration of a scramjet is relatively simple compared to a turbomachinery design, the flow physics associated with the simultaneous injection of fuel from multiple injector configurations, and the mixing and combustion of that fuel downstream of the injectors is still quite complex. For this reason, many researchers have considered the more tractable problem of a spatially developing, primarily supersonic, chemically reacting mixing layer or jet that relaxes only the complexities introduced by engine geometry. All of the difficulties introduced by the fluid mechanics, combustion chemistry, and interactions between these phenomena can be retained in the reacting mixing layer, making it an ideal problem for the detailed study of supersonic reacting flow in a scramjet. With a good understanding of the physics of the scramjet internal flowfield, the designer can then return to the actual scramjet geometry with this knowledge and apply engineering design tools that more properly account for the complex physics. This approach will guide the discussion in the remainder of this section.
In order to study the coupling between chemical heat release and fluid dynamics, direct numerical simulations of a chemically reacting mixing layer with heat release are performed. The fully compressible equations as well as an approximate set of equations that is asymptotically valid for low-Mach-number flows are treated. These latter equations have the computational advantage that high-frequency acoustic waves have been filtered out, allowing much larger time steps to be taken in the numerical solution procedure. A detailed derivation of these equations along with an outline of the numerical solution technique is given. Simulation results indicate that the rate of chemical product formed, the thickness of the mixing layer, and the amount of mass entrained into the layer all decrease with increasing rates of heat release.
A system is described for the measurement of excited state reaction times in the nanosecond range. A flowing afterglow produces large populations of chemically unstable species, and a pulsed, tuneable dye laser is used to selectively pump these into the reacting excited state. The transient fluorescence from the populations of reactants and end products is used to determine reaction lifetimes and yields. This radiatron is collected with a photon counting system which logs arrival times of spectrally dispersed photons with 10 nanosecond resolution.
The development of numerical models that reflect some of the most important features of turbulent reacting flows requires information about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between turbulent and chemical processes is so strong that it is extremely difficult to isolate the role played by one individual physical phenomenon. Direct numerical simulation (hereafter DNS) allows us to study in detail the turbulence-chemistry interaction in some restricted but completely defined situations. Globally, non-premixed flames are controlled by two limiting regimes: the fast chemistry case, where the turbulent flame can be pictured as a random distribution of local chemical equilibrium problems; and the slow chemistry case, where the chemistry integrates in time the turbulent fluctuations. The Damkoehler number, ratio of a mechanical time scale to chemical time scale, is used to distinguish between these regimes. Today most of the industrial computer codes are able to perform predictions in the hypothesis of local equilibrium chemistry using a presumed shape for the probability density function (pdt) of the conserved scalar. However, the finite rate chemistry situation is of great interest because industrial burners usually generate regimes in which, at some points, the flame is undergoing local extinction or at least non-equilibrium situations. Moreover, this variety of situations strongly influences the production of pollutants. To quantify finite rate chemistry effect, the interaction between a non-premixed flame and a free decaying turbulence is studied using DNS. The attention is focused on the dynamic of extinction, and an attempt is made to quantify the effect of the reaction on the small scale mixing process. The unequal diffusivity effect is also addressed. Finally, a simple turbulent combustion model based on the DNS observations and tractable in real flow configurations is proposed.
Large-scale simulations of multi-dimensional unsteady turbulent reacting flows with detailed chemistry and transport can be computationally extremely intensive even on distributed computing architectures. With the development of suitable reduced chemical kinetic models, the number of scalar variables to be integrated can be decreased, leading to a significant reduction in the computational time required for the simulation with limited loss of accuracy in the results. A general MATLAB-based automated mechanism reduction procedure is presented to reduce any complex starting mechanism (detailed or skeletal) with minimal human intervention. Based on the application of the quasi steady-state (QSS) approximation for certain chemical species and on the elimination of the fast reaction rates in the mechanism, several comprehensive reduced models, capable of handling different fuels such as C2H4, CH4 and H2, have been developed and thoroughly tested for several combustion problems (ignition, propagation and extinction) and physical conditions (reactant compositions, temperatures, and pressures). A key feature of the present reduction procedure is the explicit solution of the concentrations of the QSS species, needed for the evaluation of the elementary reaction rates. In contrast, previous approaches relied on an implicit solution due to the strong coupling between QSS species, requiring computationally expensive inner iterations. A novel algorithm, based on the definition of a QSS species coupling matrix, is presented to (i) introduce appropriate truncations to the QSS algebraic relations and (ii) identify the optimal sequence for the explicit solution of the concentration of the QSS species. With the automatic generation of the relevant source code, the resulting reduced models can be readily implemented into numerical codes.
The objective of this effort is to analyze the thermal field of a non-nuclear tester, as a first step towards developing efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber design and analysis. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective, radiative and conjugate heat transfers.
The flow behind the shock wave formed around objects which fly at hypervelocity behaves differently from that of a perfect gas. Molecules become vibrationally excited, dissociated, and ionized. The hot gas may emit or absorb radiation. When the atoms produced by dissociation reach the wall surface, chemical reactions, including recombination, may occur. The thermochemical phenomena of vibration, dissociation, ionization, surface chemical reaction, and radiation are referred to commonly as high-temperature real-gas phenomena. The phenomena cause changes in the dynamic behavior of the flow and the surface pressure and heat transfer distribution around the object. The character of a real gas is described by the internal degrees of freedom and state of constituent molecules; nitrogen and oxygen for air. The internal energy states, rotation, vibration and electronic, of the molecules are excited and, in the limit, the molecular bonds are exceeded and the gas dissociated into atomic and, possibly, ionic constituents. The process of energy transfer causing excitation, dissociation and recombination is a rate process controlled by particle collisions. Binary, two-body, collisions are sufficient to cause internal excitation, dissociation and ionization while three-body collisions are required to recombine the particles into molecular constituents. If the rates of energy transfer are fast with respect to the local fluid dynamic time scale the gas is in, or nearly in, equilibrium. If the energy transfer rates are very slow the gas can be described as frozen. In all other instances, wherein any of the energy exchange rates are comparable to the local fluid time scale, the gas will be thermally or chemically reacting and out of equilibrium. Real gas thermochemical nonequilibrium processes are important in the determination of aerodynamic heating; both convective (including wall catalytic effects) and radiative heating. To illustrate this we consider the hypervelocity flow over a bluff body typical of an atmospheric entry vehicle or an aerospace transfer vehicle (ASTV). The qualitative aspects of a hypersonic flow field over a bluff body are discussed in two parts, forebody and afterbody, with attention to which particular physical effects must be included in an analysis. This will indicate what type of numerical modeling will be adequate in each region of the flow. A bluff forebody flow field is dominated by the presence of the strong bow shock wave and the consequent heating, and chemical reaction of the gas. At high altitude hypersonic flight conditions the thermal excitation and chemical reaction of the gas occur slowly enough that a significant portion of the flow field is in a state of thermochemical nonequilibrium. A second important effect is the presence of the thick boundary layer along the forebody surface. In this region there are large thermal and chemical species gradients due to the interaction of the gas with the wall. Also at high altitudes the shock wave and the boundary layer may become so thick that they merge; in this case the entire shock layer is dominated by viscous effects.
Predictive high-fidelity simulations of turbulent spray combustion must capture the combined effects of complex chemistry, multiphase evaporating flow and spray-flame interactions to achieve physical accuracy. Finite-rate chemistry (FRC) combined with a realistic chemical mechanism is a combustion model well-suited for this purpose, but has a high computational cost due to the large number and stiffness of transported chemical species. In contrast, flamelet-based models achieve lower cost by transporting a small number of quantities of reduced stiffness, but assumptions regarding local flame topology, boundary conditions and inter-phase coupling limit their physical accuracy. Recently, the Pareto-efficient combustion (PEC) framework was developed to dynamically assign combustion models based on local cost and accuracy metrics in gas-phase reacting flows. In this work, we extend this PEC framework to spray combustion through the rigorous analysis of the multiphase coupling terms in the governing equations. The derivation shows that spray evaporation causes errors in the prediction of species mass fractions for flamelet-based models due to the sensitivity of the local thermo-chemical state to changes in composition caused by fuel vaporization across combustion regimes present in practical spray combustion devices. Sub-model assignment is formulated as a multiple-choice knapsack problem, where computational cost is directly controlled through the fraction of the domain assigned to the FRC sub-model. The extended PEC formulation is applied to the simulation of a realistic rich-quench-lean gas turbine combustor at steady-state conditions, as well as transient operation resulting in lean blow-out (LBO). Analysis of transient simulations during LBO demonstrates the extended PEC formulation’s capacity to dynamically adapt to changing conditions within the combustor. Transient combustor dynamics are shown to approach convergence with limited increases in computational cost, while retaining substantial computational cost reduction compared to monolithic FRC simulations. Through PEC simulations with increasing fractions of the domain assigned to FRC, monolithic flamelet simulations are shown to over-predict flame stability during LBO. Finally, the extended PEC formulation is thus shown to overcome deficiencies of monolithic models by controlling modeling error for multiphase combustion modeling.
The importance of thermochemical nonequilibrium in hypersonic flow is studied as well as the breakdown of a one-temperature kinetic model. Consideration is given to vibration relaxation, reaction rates, and conservation equations for chemical variables. Experimental data on the pitching moment characteristics of the raked-off blunted elliptic cone geometry proposed for use with an aeroassisted orbit transfer vehicle are presented.
The objective of this effort is to perform design analyses for a non-nuclear hot-hydrogen materials tester, as a first step towards developing efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber design and analysis. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, thermally radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective, and thermal radiative heat transfers. The goals of the design analyses are to maintain maximum hot-hydrogen jet impingement energy and to minimize chamber wall heating. The results of analyses on three test fixture configurations and the rationale for final selection are presented. The interrogation of physics revealed that reactions of hydrogen dissociation and recombination are highly correlated with local temperature and are necessary for accurate prediction of the hot-hydrogen jet temperature.
A computational conjugate heat transfer methodology was developed and anchored with data obtained from a hot-hydrogen jet heated, non-nuclear materials tester, as a first step towards developing an efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, thermally radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective and thermal radiative, and conjugate heat transfers. Predicted hot hydrogen jet and material surface temperatures were compared with those of measurement. Predicted solid temperatures were compared with those obtained with a standard heat transfer code. The interrogation of physics revealed that reactions of hydrogen dissociation and recombination are highly correlated with local temperature and are necessary for accurate prediction of the hot-hydrogen jet temperature.
Here, the combustion kinetics of a novel oxygenated bioblendstock for diesel, 4-butoxyheptane (4-BH), was investigated experimentally using a flow reactor and a heated, high-pressure shock tube. The flow reactor experiments employed oxygen as the oxidizer and helium as the diluent with oxidation conducted at atmospheric pressure and 10 bar for temperatures from 400 to 1000 K at 20-K intervals. The fuel, oxidizer, and diluent flow rates were varied at different temperatures to maintain a constant initial fuel mole fraction of 1000 ppm, with stoichiometric equivalence ratio, and a residence time of 2.0 s. The reacted gas was fed to two separate GC systems that could qualitatively and quantitatively detect product species. Additionally, real fuel-air ignition delay time (IDT) data were collected using a heated, high-pressure shock-tube facility. Fuel lean (φ = 0.5) and stoichiometric (φ = 1.0) mixtures were investigated at 10 atm as well as at 30 atm for the fuel lean case for temperatures between 847 and 1259 K. A detailed chemical kinetics mechanism was developed to model the product distribution from the flow reactor and IDTs from the shock tube. The proposed model was able to predict the double NTC behavior in flow reactor experiments reasonably well. Model predictions at low temperatures were observed to be highly sensitive to the rate constants of ketohydroperoxide (KHP) decomposition in the case of the OOH group in α position which were modeled based on existing literature studies on ethers. It was noted that in the absence of theoretical or experimental studies, the rate constants for KHP decomposition used in the literature were empirically set. Additional studies are required to address the gap in model prediction obtained in this study and to reduce the uncertainty in kinetics models for ether oxidation. Predicted product concentrations and IDTs showed some quantitative agreement with experimental data, but the overall reactivity of the IDTs is underpredicted. Additionally, significant deviation is observed for the IDT results at 10 atm for the stoichiometric case with minor deviations for the other cases. The reaction pathways to the missing products were then further analyzed theoretically through quantum-mechanical calculations.
A new model is presented on how chemically driven cryovolcanism might contribute to episodic outgassing at the icy moon Enceladus and potentially elsewhere including Europa and Kuiper Belt Objects. Exposed water ices can become oxidized from radiolytic chemical alteration of near-surface water ice by space environment irradiation. In contact with primordially abundant reductants such as NH3, CH4, and other hydrocarbons, the product oxidants can react exothermically to produce volatile gases driving cryovolcanism via gas-piston forces on any subsurface liquid reservoirs. Radiolytic oxidants such as H2O2 and O2 can continuously accumulate deep in icy regoliths and be conveyed by rheological flows to subsurface chemical reaction zones over million-year time scales indicated by cratering ages for active regions of Enceladus and Europa. Surface blanketing with cryovolcanic plume ejecta would further accelerate regolith burial of radiolytic oxidants. Episodic heating from transient gravitational tides, radioisotope decay, impacts, or other geologic events might occasionally accelerate chemical reaction rates and ignite the exothermic release of cumulative radiolytic oxidant energy. The time history for the suggested "Old Faithful" model of radiolytic gas-driven cryovolcanism at Enceladus and elsewhere therefore consists of long periods of chemical energy accumulation punctuated by much briefer episodes of cryovolcanic activity. The most probable sequence for detection of activity in the current epoch is a long evolutionary phase of slow but continuous oxidant accumulation over billions of years followed by continuous but variable high activity over the past 10(exp 7)-10(exp 8) years. Detectable cryovolcanic activity could then later decline due to near-total oxidation of the rheologically accessible ice crust and depletion the accessible reductant abundances, as may have already occurred for Europa in the more intense radiation environment of Jupiter's magnetosphere. Astrobiological potential of Enceladus could correspondingly be higher than at Europa due to a less extreme state of oxidation and greater residual abundance of organics.
The fluid dynamic and electrochemical performance of redox flow batteries (RFBs) stems from the relationship between the flow field and the porous electrode, whose interplay determines how active species move and react during device operation. While characterization techniques, such as residence time distribution, offer insights into species mobility within a reactive volume for a traditional chemical reactor, electrochemical reactors also enable simultaneous measurement of the redox reactions, unlocking another dimension of analysis. Herein, we demonstrate how potentiodynamic measurements, using injections of electrolyte examined through moment analysis, can provide electrode-specific performance scaling relationships across a matrix of carbon paper and cloth electrodes with flow through and interdigitated flow fields. We further combine experimental campaigns with multiphysics simulations to demonstrate how electrode surface area can be estimated with this technique, which we then validate with activated and unactivated commercial carbon cloth electrodes. These studies reveal the multiscale observations that potentiodynamic measurements afford, augmenting existing electrochemical techniques for holistic electrochemical reactor diagnostics.
A specific reactive flow configuration, the interaction of a detonation wave with convected homogeneous isotropic weak turbulence (which can be constructed by a Fourier synthesis of small amplitude shear waves) is addressed. The effect of chemical heat release on the rms fluctuations downstream of the detonation is presented as a function of Mach number. In addition, for the particular case of the von Karman spectrum, the one dimensional power spectra of these flow quantities is given.
The chemically assisted photocatalytic oxidation system (CAPOS) has been proposed for destroying microorganisms and organic chemicals that may be suspended in the air or present on surfaces of an air-handling system that ventilates an indoor environment. The CAPOS would comprise an upstream and a downstream stage that would implement a tandem combination of two partly redundant treatments. In the upstream stage, the air stream and, optionally, surfaces of the air-handling system would be treated with ozone, which would be generated from oxygen in the air by means of an electrical discharge or ultraviolet light. In the second stage, the air laden with ozone and oxidation products from the first stage would be made to flow in contact with a silica-titania photocatalyst exposed to ultraviolet light in the presence of water vapor. Hydroxyl radicals generated by the photocatalytic action would react with both carbon containing chemicals and microorganisms to eventually produce water and carbon dioxide, and ozone from the first stage would be photocatalytically degraded to O2. The net products of the two-stage treatment would be H2O, CO2, and O2.