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Numerical analysis of chemical kinetics of hydrogen-air combustion in presence of carbon dioxide and water vapor
The NASA Nebraska Space Grant (NSGC) & EPSCoR programs have continued their effort to support outstanding research endeavors by funding the Numerical Simulation of the Combustion of Fuel Droplets study at the University of Nebraska at Lincoln (UNL). This team of researchers has developed a transient numerical model to study the combustion of suspended and moving droplets. The engines that propel missiles, jets, and many other devices are dependent upon combustion. Therefore, data concerning the combustion of fuel droplets is of immediate relevance to aviation and aeronautical personnel, especially those involved in flight operations. The experiments being conducted by Dr. Gogos and Dr. Nayagam s research teams, allow investigators to gather data for comparison with theoretical predictions of burning rates, flame structures, and extinction conditions. The consequent improved hndamental understanding droplet combustion may contribute to the clean and safe utilization of fossil hels (Williams, Dryer, Haggard & Nayagam, 1997, 72). The present state of knowledge on convective extinction of he1 droplets derives fiom experiments conducted under normal gravity conditions. However, any data obtained with suspended droplets under normal gravity are grossly affected by gravity. The need to obtain experimental data under microgravity conditions is therefore well justified and addresses one of the goals of NASA s Human Exploration and Development of Space (HEDS) microgravity combustion experiment.
Current concepts for reusable launch vehicle design have created renewed interest in the use of RP-1 fuels for high pressure and tri-propellant propulsion systems. Such designs require the use of an analytical technology that accurately accounts for the effects of real fluid properties, combustion of large hydrocarbon fuel modules, and the possibility of soot formation. These effects are inadequately treated in current computational fluid dynamic (CFD) codes used for propulsion system analyses. The objective of this investigation is to provide an accurate analytical description of hydrocarbon combustion thermodynamics and kinetics that is sufficiently computationally efficient to be a practical design tool when used with CFD codes such as the FDNS code. A rigorous description of real fluid properties for RP-1 and its combustion products will be derived from the literature and from experiments conducted in this investigation. Upon the establishment of such a description, the fluid description will be simplified by using the minimum of empiricism necessary to maintain accurate combustion analyses and including such empirical models into an appropriate CFD code. An additional benefit of this approach is that the real fluid properties analysis simplifies the introduction of the effects of droplet sprays into the combustion model. Typical species compositions of RP-1 have been identified, surrogate fuels have been established for analyses, and combustion and sooting reaction kinetics models have been developed. Methods for predicting the necessary real fluid properties have been developed and essential experiments have been designed. Verification studies are in progress, and preliminary results from these studies will be presented. The approach has been determined to be feasible, and upon its completion the required methodology for accurate performance and heat transfer CFD analyses for high pressure, tri-propellant propulsion systems will be available.
This paper describes, first, the top-down methodology used to define simple gaseous surrogate hydrocarbon (HC) fuel mixtures for a hypersonic scramjet combustion subtask of the HiFIRE program. It then presents new and updated Opposed Jet Burner (OJB) extinction-limit Flame Strength (FS) data obtained from laminar non-premixed HC vs. air counterflow diffusion flames at 1-atm, which follow from earlier investigations. FS represents a strain-induced extinction limit based on cross-section-average air jet velocity, U(sub air), that sustains combustion of a counter jet of gaseous fuel just before extinction. FS uniquely characterizes a kinetically limited fuel combustion rate. More generally, Applied Stress Rates (ASRs) at extinction (U(sub air) normalized by nozzle or tube diameter, D(sub n or t) can directly be compared with extinction limits determined numerically using either a 1-D or (preferably) a 2-D Navier Stokes simulation with detailed transport and finite rate chemistry. The FS results help to characterize and define three candidate surrogate HC fuel mixtures that exhibit a common FS 70% greater than for vaporized JP-7 fuel. These include a binary fuel mixture of 64% ethylene + 36% methane, which is our primary recommendation. It is intended to mimic the critical flameholding limit of a thermally- or catalytically-cracked JP-7 like fuel in HiFIRE scramjet combustion tests. Our supporting experimental results include: (1) An idealized kinetically-limited ASR reactivity scale, which represents maximum strength non-premixed flames for several gaseous and vaporized liquid HCs; (2) FS characterizations of Colket and Spadaccini s suggested ternary surrogate, of 60% ethylene + 30% methane + 10% n-heptane, which matches the ignition delay of a typical cracked JP fuel; (3) Data showing how our recommended binary surrogate, of 64% ethylene + 36% methane, has an identical FS; (4) Data that characterize an alternate surrogate of 44% ethylene + 56% ethane with identical FS and nearly equal molecular weights; this could be useful when systematically varying the fuel composition. However, the mixture liquefies at much lower pressure, which limits on-board storage of gaseous fuel; (5) Dynamic Flame Weakening results that show how oscillations in OJB input flow (and composition) can weaken (extinguish) surrogate flames up to 200 Hz, but the weakening is 2.5x smaller compared to pure methane; and finally, (6) FS limits at 1-atm that compare with three published 1-D numerical OJB extinction results using four chemical kinetic models. The methane kinetics generally agree closely at 1-atm, whereas, the various ethylene models predict extinction limits that average ~ 45% high, which represents a significant problem for numerical simulation of surrogate-based flameholding in a scramjet cavity. Finally, we continue advocating the FS approach as more direct and fundamental for assessing idealized scramjet flameholding potentials than measurements of "unstrained" premixed laminar burning velocity or blowout in a Perfectly Stirred Reactor.
Recent theoretical investigations on graphite particle combustion have employed several levels of heterogeneous reaction models, ranging from global to elementary models, to describe the oxidation of carbon to gaseous products. Unlike the counterpart homogeneous reaction models, these heterogeneous reaction models are not well developed because of the difficulties associated with decoupling the physical characteristics of the solid (e.g. surface area taking part in combustion) from the chemical kinetic data. This is certainly true for porous graphite particle combustion, where heterogeneous and homogeneous reactions occur within the pores and play an important role in the overall oxidation process. As a result, there are considerable uncertainties of physical phenomena predicted using different heterogeneous kinetic models available in the literature. A good example, discussed later in this paper, is the predicted critical particle size below which the mass burning rate becomes exponentially small. The main goal of this study is to understand the basic mechanism controlling such rapid changes in burning rates, by developing a model where physical contributions are decoupled from chemical rate constants in a consistent manner. Another important goal of the proposed study is to develop a truly intrinsic, detailed heterogeneous reaction model for porous graphite combustion at high-temperatures, and to derive a systematically reduced heterogeneous reaction model in terms of the elementary reaction rate constants of the detailed model. The validation of chemical kinetic models describing the heterogeneous and homogeneous combustion in and around a spherically symmetric porous graphite particle can be considerably simplified by experimental measurements obtained under microgravity conditions. A vital component of this study is to conduct such supporting experiments on particle burning rate and surface temperature using NASA microgravity facilities, in close coordination with the theoretical effort. The basic understanding obtained and models developed as part of this project will be useful for optimal design of coal combustion devices. These models can also be extended to investigate the role of heterogeneous chemistry on pollutant formation pathways in combustion devices. The theoretical approach developed here, with pore diffusion effects decoupled from the chemical effects, can also be extended to understand the heterogeneous combustion of other porous fuels, for example, combustion of magnesium in a CO2 environment for propulsion in the Martian atmosphere.
The effect of initial nonequilibrium dissociated air constituents on the combustion of hydrogen in high-speed flows for a simulated Mach 17 flight condition was investigated by analyzing the results of comparative combustion experiments performed in a reflected shock tunnel test gas and in a shock expansion tunnel test gas. The results were analyzed and interpreted with a one-dimensional quasi-three-stream combustor code that includes finite rate combustion chemistry. The results of this study indicate that the combustion process is kinetically controlled in the experiments in both tunnels and the presence of the nonequilibrium partially dissociated oxygen in the reflected shock tunnel enhances the combustion. Methods of compensating for the effect of dissociated oxygen are discussed.
The VACCG team is comprised of engineers at Virginia Tech who specialize in the subject areas of combustion physics, chemical kinetics, dynamics and controls, and signal processing. Currently, the team's work on this NRA research grant is designed to determine key factors that influence combustion control performance through a blend of theoretical and experimental investigations targeting design and demonstration of active control for three different combustors. To validiate the accuracy of conclusions about control effectiveness, a sequence of experimental verifications on increasingly complex lean, direct injection combustors is underway. During the work period January 1, 2002 through October 15, 2002, work has focused on two different laboratory-scale combustors that allow access for a wide variety of measurements. As the grant work proceeds, one key goal will be to obtain certain knowledge about a particular combustor process using a minimum of sophisticated measurements, due to the practical limitations of measurements on full-scale combustors. In the second year, results obtained in the first year will be validated on test combustors to be identified in the first quarter of that year. In the third year, it is proposed to validate the results at more realistic pressure and power levels by utilizing the facilities at the Glenn Research Center.
As an approach to testing kinetic models which couple NO formation to combustion reactions, a jet-stirred combustor was used to study NO(x) formation under kinetically controlled combustion conditions. The experimental data were compared with kinetic calculations for a well-stirred reactor. The agreement between theory and experiment was quite good for the combustion of hydrogen/air and carbon monoxide/air, for which detailed mechanisms were used. A quasi-global mechanism for the combustion of propane/air resulted in substantial underprediction of NO(x) formation.
AdapChem software enables high efficiency, low computational cost, and enhanced accuracy on computational fluid dynamics (CFD) numerical simulations used for combustion studies. The software dynamically allocates smaller, reduced chemical models instead of the larger, full chemistry models to evolve the calculation while ensuring the same accuracy to be obtained for steady-state CFD reacting flow simulations. The software enables detailed chemical kinetic modeling in combustion CFD simulations. AdapChem adapts the reaction mechanism used in the CFD to the local reaction conditions. Instead of a single, comprehensive reaction mechanism throughout the computation, a dynamic distribution of smaller, reduced models is used to capture accurately the chemical kinetics at a fraction of the cost of the traditional single-mechanism approach.
A method of systematic optimization, solution mapping, as applied to a large-scale dynamic model is presented. The basis of the technique is parameterization of model responses in terms of model parameters by simple algebraic expressions. These expressions are obtained by computer experiments arranged in a factorial design. The developed parameterized responses are then used in a joint multiparameter multidata-set optimization. A brief review of the mathematical background of the technique is given. The concept of active parameters is discussed. The technique is applied to determine an optimum set of parameters for a methane combustion mechanism. Five independent responses - comprising ignition delay times, pre-ignition methyl radical concentration profiles, and laminar premixed flame velocities - were optimized with respect to thirteen reaction rate parameters. The numerical predictions of the optimized model are compared to those computed with several recent literature mechanisms. The utility of the solution mapping technique in situations where the optimum is not unique is also demonstrated.
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In response to the National Research Council (NRC) recommendations, the Workshop on Aerosols and Particulates from Aircraft Gas Turbine Engines was organized by the NASA Lewis Research Center and held on July 29-30, 1997 at the Ohio Aerospace Institute in Cleveland, Ohio. The objective is to develop consensus among experts in the field of aerosols from gas turbine combustors and engines as to important issues and venues to be considered. Workshop participants' expertise included engine and aircraft design, combustion processes and kinetics, atmospheric science, fuels, and flight operations and instrumentation.
During the lifetime of this grant, work has been performed in the areas of model development, code development, code validation and code application. For model development, this has included the PDF combustion module, chemical kinetics based on thermodynamics, neural network storage of chemical kinetics, ILDM chemical kinetics and assumed PDF work. Many of these models were then implemented in the code, and in addition many improvements were made to the code, including the addition of new chemistry integrators, property evaluation schemes, new chemistry models and turbulence-chemistry interaction methodology. Validation of all new models and code improvements were also performed, while application of the code to the ZCET program and also the NPSS GEW combustor program were also performed. Several important items remain under development, including the NOx post processing, assumed PDF model development and chemical kinetic development. It is expected that this work will continue under the new grant.
An updated version of the General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code has become available. A prior version of LSENS was described in "Program Helps to Determine Chemical-Reaction Mechanisms" (LEW-15758), NASA Tech Briefs, Vol. 19, No. 5 (May 1995), page 66. To recapitulate: LSENS solves complex, homogeneous, gas-phase, chemical-kinetics problems (e.g., combustion of fuels) that are represented by sets of many coupled, nonlinear, first-order ordinary differential equations. LSENS has been designed for flexibility, convenience, and computational efficiency. The present version of LSENS incorporates mathematical models for (1) a static system; (2) steady, one-dimensional inviscid flow; (3) reaction behind an incident shock wave, including boundary layer correction; (4) a perfectly stirred reactor; and (5) a perfectly stirred reactor followed by a plug-flow reactor. In addition, LSENS can compute equilibrium properties for the following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static and one-dimensional-flow problems, including those behind an incident shock wave and following a perfectly stirred reactor calculation, LSENS can compute sensitivity coefficients of dependent variables and their derivatives, with respect to the initial values of dependent variables and/or the rate-coefficient parameters of the chemical reactions.
Recent theoretical and experimental studies concerned with detonation and pressure wave combustion interaction, fire and explosion research and safety, heterogeneous combustion, flame-flow interactions, kinetics of elementary reactions, pollution control in and by combustion systems, and ignition are presented. Some of the topics covered include critical power density for direct initiation of unconfined gaseous detonations, extinction of laminar diffusion flames for liquid fuels, combustion of bulk titanium in oxygen, flame propagation in small spheres of unconfined and slightly confined flammable mixtures, kinetics of the reaction of nitric oxide with hydrogen, production of chemi-ions and formation of CH and CH2 radicals in methane-oxygen and ethylene-oxygen flames, NOx emission characteristics in two-stage combustion, and spherical ignition of oxyhydrogen behind a reflected shock wave. Individual items are announced in this issue.
A chemical kinetic mechanism is proposed for the combustion of silane-hydrogen-oxygen-nitrogen mixtures in the initial temperature range from 800K to 1250K and pressure range from 0.5 to 1.35 atm. The mechanism yields results which are in agreement with published ignition delay times obtained from shock tube experiments. Comparisons between the results obtained using the proposed mechanism and that of an alternative mechanism reveal that the former predicts appreciably shorter ignition delay times, but a flame blowout envelope which is shifted so as to decrease the stable flame region. Over much of the thermodynamic range examined, the mechanism predicts long reaction times. A three step global mechanism is proposed which closely models the ignition phase of SiH4 - H2 - air combustion; however, the reaction phase is less well reproduced by the global model. The necessity for additional experimental data to further assess the proposed models is stressed.
Conference papers presenting the selected topics of Lewis Research Center work in the kinetics and thermodynamics of combustion and high-temperature gases.
Tenth Symposium /International/ on Combustion at Cambridge, England in August 1964