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At least 235 records · Page 13

High speed turbulent reacting flows: DNS and LES

Work on understanding the mechanisms of mixing and reaction in high speed turbulent reacting flows was continued. Efforts, in particular, were concentrated on taking advantage of modern computational methods to simulate high speed turbulent flows. In doing so, two methodologies were used: large eddy simulations (LES) and direct numerical simulations (DNS). In the work related with LES the objective is to study the behavior of the probability density functions (pdfs) of scalar properties within the subgrid in reacting turbulent flows. The data base obtained by DNS for a detailed study of the pdf characteristics within the subgrid was used. Simulations are performed for flows under various initializations to include the effects of compressibility on mixing and chemical reactions. In the work related with DNS, a two-dimensional temporally developing high speed mixing layer under the influence of a second-order non-equilibrium chemical reaction of the type A + B yields products + heat was considered. Simulations were performed with different magnitudes of the convective Mach numbers and with different chemical kinetic parameters for the purpose of examining the isolated effects of the compressibility and the heat released by the chemical reactions on the structure of the layer. A full compressible code was developed and utilized, so that the coupling between mixing and chemical reactions is captured in a realistic manner.

Givi, Peyman↗

Computer Simulation of Ablator Charring

Transient response of thermal-protection material to heat applied to surface calculated using CHAP III computer program. Used to analyze chemical kinetics of pyrolysis gas in detail and examine pyrolysis reactions-in-depth. Analysis includes deposition of solid products produced by chemical reactions in gas phase. Uses modeling technique that approximates wide range of ablation problems. CHAP III written in FORTRAN IV.

Stroud, C. W.↗

Kinetic conversion of CO to CH4 in the Solar System

Some of the most interesting chemistry in the Solar System involves changes in the oxidation state of the simple carbon species. The chemical pathways for the conversion of CH4 to CO and CO2 are for the most part known. The reverse process, the reduction of CO to CH4, is, however, poorly understood. This is surprising in view of the importance of the reduction process in the chemistry of the Solar System. Recently we investigated the chemical kinetics of a hitherto unsuspected reaction. It is argued that the formation of the methoxy radical (CH3O) from H+H2CO may play an essential role in the reduction of CO to CH4. The rate coefficient for this reaction has been estimated using the approximate theory of J. Troe and transition state theory. We will discuss the implications of this reaction for the chemistry of CO on Jupiter, in the solar nebula, for interpreting the laboratory experiments of A. Bar-Nun and A. Shaviv and A. Bar-Nun and S. Chang, and for organic synthesis in the prebiotic terrestrial atmosphere. The possible relation of CO reduction in the solar nebula and polyoxymethylene observed in comet Halley will be discussed.

Yung, Y. L.↗

Comet Shoemaker-Levy 9, Jupiter, and Impact Shock Chemistry

Four years ago this month, a hitherto unknown comet in loose orbit around Jupiter passed so near the giant planet that it was torn apart into 20 fragments by tides. One orbit later, two years ago this month, the fragments of doomed comet P/Shoemaker Levy (SL9) fell into Jupiter. The enormous energies of these impacts (the largest fragments were nearly 1 km across and, hitting at 60 km/s, released some 2-4 x 10(exp 27) ergs) produced enormous explosions. Several of the ejecta plumes were imaged towering 3000 km above Jupiter's limb. The heat released when the plumes fell was considerable and easily observed on Earth. The impacts produced strong shocks, both promptly at the impact site and again, later, and over thousands of kilometers, when the ejecta plume reentered the atmosphere. The focus of this talk will be to discuss what the SL9 impacts taught us about impact shock chemistry - the processes, the ingredients, the results - and what inferences we may draw for impacts on early Earth. Shock chemistry generates a suite of molecules not usually seen on Jupiter. The most surprising report was of a huge amount of diatomic sulfur S2 at the site of the G impact. Other unusual products include CS, CS2, OCS, H2S, SO2, HCN, CO, and H2O; although H2S and H2O are doubtless abundant below the visible clouds. Hot or enhanced CH4 and NH3 were also detected. A general rule of shock chemistry is that CO forms until either C or O is exhausted. If O greater than C, the other products are oxidized, and excess O goes to H2O. If C greater than O, the other products are reduced, and excess C goes to HCN, C2H2, and a wide variety of more complicated organics. Ultimately, given time, the carbon would react all the way to graphite, but in practice the reactions are incomplete. The dark ejecta debris were probably composed in part of carbonaceous particles generated by the shocks. In a sense, the SL9 impacts performed the famous Miller-Urey experiment on a grand scale, with one result being the production of a lot of complex brown organic solids (called "tholins"). We use, a straightforward chemical kinetics model for the H, N, C, O, S system to follow the nonequilibrium chemistry behind the shocks. The model traces the evolving chemical composition of a parcel of gas by directly integrating the web of chemical reactions. Pressure and temperature histories of the parcels are patterned after those calculated by numerical hydrodynamic simulations of the ejecta plume. A given plume parcel is generally shocked twice; t.e a parcel shocked near the impact site is ejected at high velocity and is shocked again when it reenters the atmosphere. The final state of the gas depends mostly on the second shock, provided that the latter is hot enough. The chemical evidence is ambiguous, but most indications are that C greater than O in the shocked, reacting gas. Telltale signatures of abundant oxygen - SO2, SO, CO2, O2 - were not seen, while signatures of abundant carbon - CS, CS2, and HCN - were. On the other hand, abundant H2O would appear to require O greater than C, and two other observed sulfur species, S2 and OCS, appear to form more easily in a somewhat oxidized gas, presumable vaporized from the comet itself. Since on general principles one expects the -comet to have had a more-or-less cosmic composition, i.e. O greater than C, the production of CS, CS2, and HCN probably requires C greater than O in the shocked jovian air. This in turn implies that even the largest fragments released the bulk of their energy above the jovian water table, in all likelihood above 5 bars . There is no evidence in favor of the proposition that a significant amount of wet jovian air was shocked strongly enough to coax water to react; i.e. wet jovian air saw only temperatures significantly below 2000 K.

Zahnle, Kevin↗

Combustion Of Metals In Reduced Gravity And Extraterrestrial Environments

The recent focus of this research project has been to model the combustion of isolated metal droplets and, in particular, to couple the existing theories and formulations of phenomena such as condensation, reaction kinetics, radiation, and surface reactions to formulate a more complete combustion model. A fully transient, one-dimensional (spherical symmetry) numerical model that uses detailed chemical kinetics, multi-component molecular transport mechanisms, condensation kinetics, and gas phase radiation heat transfer was developed. A coagulation model was used to simulate the particulate formation of MgO. The model was used to simulate the combustion of an Mg droplet in pure O2 and CO2. Methanol droplet combustion is considered as a test case for the solution method for both quasi-steady and fully transient simulations. Although some important processes unique to methanol combustion, such as water absorption at the surface, are not included in the model, the results are in sufficient agreement with the published data. Since the major part of the heat released in combustion of Mg, and in combustion of metals in general, is due to the condensation of the metal oxide, it is very important to capture the condensation processes correctly. Using the modified nucleation theory, an Arrhenius type rate expression is derived to calculate the condensation rate of MgO. This expression can be easily included in the CHEMKIN reaction mechanism format. Although very little property data is available for MgO, the condensation rate expression derived using the existing data is able to capture the condensation of MgO. An appropriate choice of the reference temperature to calculate the rate coefficients allows the model to correctly predict the subsequent heat release and hence the flame temperature.

Abbud-Madrid, A.↗

Reservoirs of atmospheric chlorine - Prospects for HOCl revisited

Possible effects of HOCl aeronomy in the terrestrial stratosphere are reexamined. Chemical kinetics data for HOCl are analyzed which are required in aeronomical studies, and the possible role of HOCl as a reservoir of atmospheric chlorine is evaluated. Chemical production and loss of HOCl in the stratosphere is considered, along with photolysis of HOCl and prospects for HOCl as an inert chlorine reservoir. It is shown that a recent theoretical calculation of the HOCl photodissociation cross section suggests this species as a possible significant reservoir of atmospheric chlorine, but that the theoretical calculations are in sharp disagreement with some experimental measurements. Laboratory and atmospheric experiments to clarify the uncertainties of HOCl aeronomy are proposed.

Prasad, S. S.↗

Combustion-acoustic stability analysis for premixed gas turbine combustors

Lean, prevaporized, premixed combustors are susceptible to combustion-acoustic instabilities. A model was developed to predict eigenvalues of axial modes for combustion-acoustic interactions in a premixed combustor. This work extends previous work by including variable area and detailed chemical kinetics mechanisms, using the code LSENS. Thus the acoustic equations could be integrated through the flame zone. Linear perturbations were made of the continuity, momentum, energy, chemical species, and state equations. The qualitative accuracy of our approach was checked by examining its predictions for various unsteady heat release rate models. Perturbations in fuel flow rate are currently being added to the model.

Darling, Douglas↗

Split Space-Marching Finite-Volume Method for Chemically Reacting Supersonic Flow

A space-marching finite-volume method employing a nonorthogonal coordinate system and using a split differencing scheme for calculating steady supersonic flow over aerodynamic shapes is presented. It is a second-order-accurate mixed explicit-implicit procedure that solves the inviscid adiabatic and nondiffusive equations for chemically reacting flow in integral conservation-law form. The relationship between the finite-volume and differential forms of the equations is examined and the relative merits of each discussed. The method admits initial Cauchy data situated on any arbitrary surface and integrates them forward along a general curvilinear coordinate, distorting and deforming the surface as it advances. The chemical kinetics term is split from the convective terms which are themselves dimensionally split, thereby freeing the fluid operators from the restricted step size imposed by the chemical reactions and increasing the computational efficiency. The accuracy of this splitting technique is analyzed, a sufficient stability criterion is established, a representative flow computation is discussed, and some comparisons are made with another method.

Rizzi, Arthur W.↗

Development of Comprehensive Reduced Kinetic Models for Supersonic Reacting Shear Layer Simulations

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.

Zambon, A. C.↗

A generalized hyperbolic marching method for chemically reacting 3-D supersonic flow using a splitting technique

A generalized hyperbolic marching method employing a nonorthogonal coordinate system and using a split differencing scheme for calculating steady supersonic flow over aerodynamic shapes is presented. It is a second-order-accurate mixed explicit-implicit procedure that solves the inviscid adiabatic and nondiffusive equations for chemically reacting flow in integral conservation-law form. The relationship between the integral and differential forms of the equations are examined and the relative merits of each discussed. The method admits initial Cauchy data situated on any arbitrary surface and integrates them forward along a general curvilinear coordinate, distorting and deforming the surface as it advances. The chemical kinetics term is split from the convective terms which are themselves dimensionally split, thereby freeing the fluid operators from the restricted step-size imposed by the chemical reactions and increasing the computational efficiency. The accuracy of this splitting technique is analyzed, a sufficient stability criterion is established, and comparisons are made with another method.

Rizzi, A. W.↗

Modeling complex chemical effects in turbulent nonpremixed combustion

Virtually all of the energy derived from the consumption of combustibles occurs in systems which utilize turbulent fluid motion. Since combustion is largely related to the mixing of fluids and mixing processes are orders of magnitude more rapid when enhanced by turbulent motion, efficiency criteria dictate that chemically powered devices necessarily involve fluid turbulence. Where combustion occurs concurrently with mixing at an interface between two reactive fluid bodies, this mode of combustion is called nonpremixed combustion. This is distinct from premixed combustion where flame-fronts propagate into a homogeneous mixture of reactants. These two modes are limiting cases in the range of temporal lag between mixing of reactants and the onset of reaction. Nonpremixed combustion occurs where this lag tends to zero, while premixed combustion occurs where this lag tends to infinity. Many combustion processes are hybrids of these two extremes with finite non-zero lag times. Turbulent nonpremixed combustion is important from a practical standpoint because it occurs in gas fired boilers, furnaces, waste incinerators, diesel engines, gas turbine combustors, and afterburners etc. To a large extent, past development of these practical systems involved an empirical methodology. Presently, efficiency standards and emission regulations are being further tightened (Correa 1993), and empiricism has had to give way to more fundamental research in order to understand and effectively model practical combustion processes (Pope 1991). A key element in effective modeling of turbulent combustion is making use of a sufficiently detailed chemical kinetic mechanism. The prediction of pollutant emission such as oxides of nitrogen (NO(x)) and sulphur (SO(x)) unburned hydrocarbons, and particulates demands the use of detailed chemical mechanisms. It is essential that practical models for turbulent nonpremixed combustion are capable of handling large numbers of 'stiff' chemical species equations.

Smith, Nigel S. A.↗

Automated Simplification of Full Chemical Mechanisms

A code has been developed to automatically simplify full chemical mechanisms. The method employed is based on the Intrinsic Low Dimensional Manifold (ILDM) method of Maas and Pope. The ILDM method is a dynamical systems approach to the simplification of large chemical kinetic mechanisms. By identifying low-dimensional attracting manifolds, the method allows complex full mechanisms to be parameterized by just a few variables; in effect, generating reduced chemical mechanisms by an automatic procedure. These resulting mechanisms however, still retain all the species used in the full mechanism. Full and skeletal mechanisms for various fuels are simplified to a two dimensional manifold, and the resulting mechanisms are found to compare well with the full mechanisms, and show significant improvement over global one step mechanisms, such as those by Westbrook and Dryer. In addition, by using an ILDM reaction mechanism in a CID code, a considerable improvement in turn-around time can be achieved.

Norris, A. T.↗

Application of Low Dimensional Manifolds in NO(x) Prediction

A new post-processing technique has been developed, based on the Intrinsic Low Dimensional Manifold (ILDM) method of Maas and Pope. The ILDM method is a dynamical systems approach to the simplification of large chemical kinetic mechanisms. By identifying low-dimensional attracting manifolds, the method allows complex full mechanisms to be parameterized by just a few variables: In effect, generating reduced chemical mechanisms by an automatic procedure. These resulting mechanisms however, still retain all the species used in the full mechanism. The NO(x) post-processor takes an ILDM reduced mechanism and attempts to map this mechanism to the results of a CFD calculation. This mapping allows the NO(x) concentrations at each grid node to be obtained from the ILDM reduced mechanism, as well as other trace species of interest. Because a mapping procedure is used, this method is very fast, being able to process one million node calculations in just a few minutes.

Norris, A. T.↗

A survey of kinetic data of compounds containing flourine

Chlorofluoromethanes may have a significant effect on the level of ozone in the atmosphere. However, the role of fluroine-containing compounds has not been examined fully. A tabulation of a search of the chemical kinetic literature published between 1953 and July 1975, is presented. The data are then evaluated with respect to acceptability and importance to the overall reaction balance in the atmosphere. Possible future research to elucidate important reaction processes is discussed.

Brewer, D. A.↗

Polycyclic aromatic hydrocarbon formation in carbon-rich stellar envelopes

A detailed chemical kinetic scheme is applied to stellar envelope profiles of gas density and temperature profiles in order to study the formation of PAH molecules in carbon-rich stellar outflows. Chemical concentration profiles are calculated for several envelope models by integrating the coupled continuity equations that include spherically expanding flows from an inner boundary at the shock formation radius. The influence of the 'inverse greenhouse' effect experienced by small PAHs is investigated and shown to increase the PAH yield by many orders of magnitude. It is shown that the route through propargyl radicals could be an important channel to produce benzene. PAH formation yields are found to be extremely sensitive to gas density and temperature and are much smaller than values inferred from the observed dust content of late-type carbon-rich stellar envelopes. It is therefore unlikely that aromatic molecules are generated in the stellar outflow itself.

Cherchneff, Isabelle↗

Bubble Combustion

A method of energy production that is capable of low pollutant emissions is fundamental to one of the four pillars of NASA s Aeronautics Blueprint: Revolutionary Vehicles. Bubble combustion, a new engine technology currently being developed at Glenn Research Center promises to provide low emissions combustion in support of NASA s vision under the Emissions Element because it generates power, while minimizing the production of carbon dioxide (CO2) and nitrous oxides (NOx), both known to be Greenhouse gases. and allows the use of alternative fuels such as corn oil, low-grade fuels, and even used motor oil. Bubble combustion is analogous to the inverse of spray combustion: the difference between bubble and spray combustion is that spray combustion is spraying a liquid in to a gas to form droplets, whereas bubble combustion involves injecting a gas into a liquid to form gaseous bubbles. In bubble combustion, the process for the ignition of the bubbles takes place on a time scale of less than a nanosecond and begins with acoustic waves perturbing each bubble. This perturbation causes the local pressure to drop below the vapor pressure of the liquid thus producing cavitation in which the bubble diameter grows, and upon reversal of the oscillating pressure field, the bubble then collapses rapidly with the aid of the high surface tension forces acting on the wall of the bubble. The rapid and violent collapse causes the temperatures inside the bubbles to soar as a result of adiabatic heating. As the temperatures rise, the gaseous contents of the bubble ignite with the bubble itself serving as its own combustion chamber. After ignition, this is the time in the bubble s life cycle where power is generated, and CO2, and NOx among other species, are produced. However, the pollutants CO2 and NOx are absorbed into the surrounding liquid. The importance of bubble combustion is that it generates power using a simple and compact device. We conducted a parametric study using CAVCHEM, a computational model developed at Glenn, that simulates the cavitational collapse of a single bubble in a liquid (water) and the subsequent combustion of the gaseous contents inside the bubble. The model solves the time-dependent, compressible Navier-Stokes equations in one-dimension with finite-rate chemical kinetics using the CHEMKIN package. Specifically, parameters such as frequency, pressure, bubble radius, and the equivalence ratio were varied while examining their effect on the maximum temperature, radius, and chemical species. These studies indicate that the radius of the bubble is perhaps the most critical parameter governing bubble combustion dynamics and its efficiency. Based on the results of the parametric studies, we plan on conducting experiments to study the effect of ultrasonic perturbations on the bubble generation process with respect to the bubble radius and size distribution.

Corrigan, Jackie↗

Premixed Gas Combustion: An Excitable System

Rotating spiral and target patterns have been observed experimentally on freely-propagating premixed gas flames in large diameter tubes at normal gravity (1-g). These modes of propagation occur in near-limit mixtures which have a Lewis number (Le, defined as the ratio of the thermal diffusivity of the cold mixture to the mass diffusivity of the scarce component into the mixture) sufficiently greater than one. However, at 1-g, buoyant flows strongly distort the flame curvature, hydrodynamics (thus stretch) and convective transport of species and heat. In turn, these alter the critical Le required for onset of instability. To isolate and better understand the mechanisms which drive the observed patterns and their dynamics, 1-g and microgravity (micro-g) experiments are being conducted to determine: (1) the structure and dynamics of the patterns, (2) a map of the critical Le and heat loss for their occurrence, (3) the relative significance of the chemical kinetics, and (4) the effect of curvature (local wave and global flame front) on wave propagation. With this in hand, we will be better prepared to discuss an additional mode, a state of 'chemical turbulence,' which seems to be the ultimate fate of many of these near-limit flames prior to extinction.

Pearlman, Howard↗

Computation of thermo-chemical nonequilibrium Martian atmospheric entry flows

The aerothermodynamics of a Martian atmospheric entry trajectory are studied. A chemical kinetics model for the CO2-N2 mixture found in the Martian atmosphere is implemented in a two-dimensional computational fluid dynamics method. The gas mixture is allowed to be in thermo-chemical nonequilibrium and to be composed of eight species characterized by two temperatures. The CO2 reaction model is validated by comparing computations to experimental results. Results for typical Martian entry conditions are presented and limitations of the current thermophysical model are discussed.

Candler, Graham V.↗