Nonequilibrium chemistry effects in hypersonic shock layers.
Nonequilibrium flow fields over spherically blunted conical entry vehicle with chemical reaction in shock layer
NONEQUILIBRIUM FLOW↗
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The computation of non-equilibrium chemically-reacting flows
Numerical techniques for the analysis of flows with nonequilibrium thermodynamics and chemistry are developed and demonstrated. Particular attention is given to the formulation of the thermodynamic and chemical gas models, the derivation of the governing equations, and the solution procedures. Results for typical problems involving shock tubes and supersonic diffusers are presented in extensive graphs and briefly characterized.
Grossman, B.↗
Application of a Reynolds stress turbulence model to a supersonic radiating hydrogen-air diffusion flame
A second-order differential Reynolds Stress turbulence model has been applied to the Favre-averaged Navier-Stokes equations for the study of supersonic flows with finite-rate chemistry and radiation. An assumed Beta Probability Density Function is applied to account for the chemical source terms and the radiative flux terms in the conservation equations. A seven-species, seven-reaction finite rate chemistry mechanism is used to simulate the combustion process. The tangent slab approximation is used in radiative flux formulation. A pseudo-gray gas model is used to represent the absorption-emission characteristics of the participating species. The turbulence/radiation interaction is achieved via a new formulation. The resulting formulation is validated by comparison with experimental data on reacting supersonic axisymmetric jets. Results obtained for specific conditions indicate that the effect of chemical reaction on the turbulence is significant. Also, the radiative heat transfer is enhanced by the turbulence.
Chandrasekhar, R.↗
Surface modeling and grid generation for aeropropulsion CFD
The efforts in geometry modeling and grid generation at the NASA Lewis Research Center, as applied to the computational fluid dynamic (CFD) analysis of aeropropulsion systems, are presented. The efforts are mainly characterized by a focus on the analysis of components of an aeropropulsion system, which involve turbulent viscous flow with heat transfer and chemistry. Thus, this discussion will follow that characterization and will sequence through the components of typical propulsion systems consisting of inlets, compressors, combustors, turbines, and nozzles. For each component, some applications of CFD analysis will be presented to show how CFD is used to compute the desired performance information, how geometry modeling and grid generation are performed, and what issues have developed related to geometry modeling and grid generation. The discussion will illustrate the following needs related to geometry modeling and grid generation as observed in aeropropulsion analysis: (1) accurate and efficient resolution of turbulent viscous and chemically-reacting flowfields; (2) easy-to-use interfaces with CAD data for automated grid generation about complex geometries; and (3) automated batch grid generation software for use with design and optimization software.
Choo, Yung K.↗
Environmental Regulation of Microbial Community Structure
Most naturally occurring microbes live in complex microbial communities consisting of thousands of phylotypes of microorganisms living in close proximity. Each of these draws nutrients from the environment and releases metabolic waste products, which may in turn serve as substrates for other microbial groups. Gross environmental changes, such as irradiance level, hydrodynamic flow regime, temperature or water chemistry can directly affect the productivity of some community members, which in turn will affect other dependent microbial populations and rate processes. As a first step towards the development of "standard" natural communities of microorganisms for a variety of potential NASA applications, we are measuring biogeochemical cycling in artificially structured communities of microorganisms, created using natural microbial mat communities as inoculum. The responses of these artificially assembled communities of microorganisms to controlled shifts in ecosystem incubation conditions is being determined. This research requires close linking of environmental monitoring, with community composition in a closed and controlled incubation setting. We are developing new incubation chamber designs to allow for this integrated approach to examine the interplay between environmental conditions, microbial community composition and biogeochemical processes.
Bebout, Leslie↗
Aqueous, QUick-Charging Battery Integration For Electric Flight Research
AQUIFER establishes technical feasibility of an early-stage technology, a high-energy density, aqueous-based, flow battery, resulting in a near-term increase of 1.7 times range over an all-electric battery, while retiring fire and explosion hazards associated with lithium-based chemistries. The Nano-electrofuel (NEF) flow battery will be integrated with a rim-driven motor (RDM) as a multi-functional design to eliminate conductive EMI and weight from long cable runs, and provide liquid cooling from the aqueous fuel. When successful, the technology provides an improved safety energy storage solution for emission-free electric propulsion in commercial aviation.
power systems↗
Modeling of Alkane Oxidation Using Constituents and Species
It is currently not possible to perform simulations of turbulent reactive flows due in particular to complex chemistry, which may contain thousands of reactions and hundreds of species. This complex chemistry results in additional differential equations, making the numerical solution of the equation set computationally prohibitive. Reducing the chemical kinetics mathematical description is one of several important goals in turbulent reactive flow modeling. A chemical kinetics reduction model is proposed for alkane oxidation in air that is based on a parallel methodology to that used in turbulence modeling in the context of the Large Eddy Simulation. The objective of kinetic modeling is to predict the heat release and temperature evolution. This kinetic mechanism is valid over a pressure range from atmospheric to 60 bar, temperatures from 600 K to 2,500 K, and equivalence ratios from 0.125 to 8. This range encompasses diesel, HCCI, and gas-turbine engines, including cold ignition. A computationally efficient kinetic reduction has been proposed for alkanes that has been illustrated for n-heptane using the LLNL heptane mechanism. This model is consistent with turbulence modeling in that scales were first categorized into either those modeled or those computed as progress variables. Species were identified as being either light or heavy. The heavy species were decomposed into defined 13 constituents, and their total molar density was shown to evolve in a quasi-steady manner. The light species behave either in a quasi-steady or unsteady manner. The modeled scales are the total constituent molar density, Nc, and the molar density of the quasi-steady light species. The progress variables are the total constituent molar density rate evolution and the molar densities of the unsteady light species. The unsteady equations for the light species contain contributions of the type gain/loss rates from the heavy species that are modeled consistent with the developed mathematical forms for the total constituent molar density rate evolution; indeed, examination of these gain/loss rates shows that they also have a good quasi-steady behavior with a functional form resembling that of the constituent rate. This finding highlights the fact that the fitting technique provides a methodology that can be repeatedly used to obtain an accurate representation of full or skeletal kinetic models. Assuming success with the modified reduced model, the advantage of the modeling approach is clear. Because this model is based on the Nc rate rather than on that of individual heavy species, even if the number of species increases with increased carbon number in the alkane group, providing that the quasi-steady rate aspect persists, then extension of this model to higher alkanes should be conceptually straightforward, although it remains to be seen if the functional fits would remain valid or would require reconstruction.
Bellan, Jasette↗
Axisymmetric Plume Simulations with NASA's DSMC Analysis Code
A comparison of axisymmetric Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) results to analytic and Computational Fluid Dynamics (CFD) solutions in the near continuum regime and to 3D DAC solutions in the rarefied regime for expansion plumes into a vacuum is performed to investigate the validity of the newest DAC axisymmetric implementation. This new implementation, based on the standard DSMC axisymmetric approach where the representative molecules are allowed to move in all three dimensions but are rotated back to the plane of symmetry by the end of the move step, has been fully integrated into the 3D-based DAC code and therefore retains all of DAC s features, such as being able to compute flow over complex geometries and to model chemistry. Axisymmetric DAC results for a spherically symmetric isentropic expansion are in very good agreement with a source flow analytic solution in the continuum regime and show departure from equilibrium downstream of the estimated breakdown location. Axisymmetric density contours also compare favorably against CFD results for the R1E thruster while temperature contours depart from equilibrium very rapidly away from the estimated breakdown surface. Finally, axisymmetric and 3D DAC results are in very good agreement over the entire plume region and, as expected, this new axisymmetric implementation shows a significant reduction in computer resources required to achieve accurate simulations for this problem over the 3D simulations.
Stewart, B. D.↗
Three-dimensional calculations of supersonic reacting flows using an LU scheme
An implicit finite volume lower-upper time-marching method which efficiently solves the complete Navier-Stokes and specied equations in a fully coupled fashion is the basis of the present 3D numerical program for simulating the supersonic reacting flows of H2 in air. The chemistry model incorporated has nine species and 18 reaction steps. Calculations are presented for flowfields of underexpanded hydrogen jets that are transversely injected into the supersonic airstream within scramjet combustors; the shock structure, separated flow regions around the injector, and combustion-product distributions are clearly represented.
Yu, Sheng-Tao↗
Practical application of computer programs for supersonic combustion
Experimental data were interpreted using two supersonic combustion computer programs. The P1 program is based on a conventional boundary layer treatment of the mixing of concentric gas streams and complete combustion chemistry. The H1 program is based on a modified boundary layer approach which accounts for radial pressure gradients in the flow and also incorporates a finite rate chemistry calculation. The objective of the investigation was to compare the experimental data with theoretical predictions of the two programs with special emphasis on the prediction of radial pressure gradients by the H1 program. A test of the H1 program was also desired through comparison with the experimental data and with the P1 program.
Groves, F. R., Jr.↗
Chemical reacting flows
Future aerospace propulsion concepts involve the combustion of liquid or gaseous fuels in a highly turbulent internal airstream. Accurate predictive computer codes which can simulate the fluid mechanics, chemistry, and turbulence-combustion interaction of these chemical reacting flows will be a new tool that is needed in the design of these future propulsion concepts. Experimental and code development research is being performed at LeRC to better understand chemical reacting flows with the long-term goal of establishing these reliable computer codes. Our approach to understand chemical reacting flows is to look at separate, more simple parts of this complex phenomenon as well as to study the full turbulent reacting flow process. As a result, we are engaged in research on the fluid mechanics associated with chemical reacting flows. We are also studying the chemistry of fuel-air combustion. Finally, we are investigating the phenomenon of turbulence-combustion interaction. Research, both experimental and analytical, is highlighted in each of these three major areas.
Mularz, Edward J.↗
Sulfuric Acid Monohydrate: Formation and Heterogeneous Chemistry in the Stratosphere
We have investigated some thermodynamic properties (i.e. freezing/melting points)and heterogeneous chemistry of sulfuric acid monohydrate, using a fast flow-reactor coupled to a quadrupole mass spectrometer.
thermodynamic↗
Aspects of turbulent combustion
A complete second-order closure program for the investigation of chemically reacting turbulent flowfields is being developed. Many of the turbulence models being used have been developed and tested during previous studies of a variety of incompressible and compressible shear flows. A number of additional scalar correlations have to be modeled for chemically reacting flows, and a 'typical eddy' model has been developed for the joint probability density function for all the scalars. A simpler model in which higher-order scalar correlations are set zero is also being used. The program has been recently extended to multi-species, multi-step chemical reactions. Computations have been performed using the second-order closure program to study the turbulence-chemistry interaction in DF chemical laser flows and in a hydrogen-air diffusion flame. The results demonstrate the importance of the inclusion of the concentration and temperature fluctuation correlations in turbulent reacting flows.
Varma, A. K.↗
Modeling of Laser Vaporization and Plume Chemistry in a Boron Nitride Nanotube Production Rig
Flow in a pressurized, vapor condensation (PVC) boron nitride nanotube (BNNT) production rig is modeled. A laser provides a thermal energy source to the tip of a boron ber bundle in a high pressure nitrogen chamber causing a plume of boron-rich gas to rise. The buoyancy driven flow is modeled as a mixture of thermally perfect gases (B, B2, N, N2, BN) in either thermochemical equilibrium or chemical nonequilibrium assuming steady-state melt and vaporization from a 1 mm radius spot at the axis of an axisymmetric chamber. The simulation is intended to define the macroscopic thermochemical environment from which boron-rich species, including nanotubes, condense out of the plume. Simulations indicate a high temperature environment (T > 4400K) for elevated pressures within 1 mm of the surface sufficient to dissociate molecular nitrogen and form BN at the base of the plume. Modifications to Program LAURA, a finite-volume based solver for hypersonic flows including coupled radiation and ablation, are described to enable this simulation. Simulations indicate that high pressure synthesis conditions enable formation of BN vapor in the plume that may serve to enhance formation of exceptionally long nanotubes in the PVC process.
Gnoffo, Peter A.↗
Comparison of PDF and Moment Closure Methods in the Modeling of Turbulent Reacting Flows
In modeling turbulent reactive flows, Probability Density Function (PDF) methods have an advantage over the more traditional moment closure schemes in that the PDF formulation treats the chemical reaction source terms exactly, while moment closure methods are required to model the mean reaction rate. The common model used is the laminar chemistry approximation, where the effects of turbulence on the reaction are assumed negligible. For flows with low turbulence levels and fast chemistry, the difference between the two methods can be expected to be small. However for flows with finite rate chemistry and high turbulence levels, significant errors can be expected in the moment closure method. In this paper, the ability of the PDF method and the moment closure scheme to accurately model a turbulent reacting flow is tested. To accomplish this, both schemes were used to model a CO/H2/N2- air piloted diffusion flame near extinction. Identical thermochemistry, turbulence models, initial conditions and boundary conditions are employed to ensure a consistent comparison can be made. The results of the two methods are compared to experimental data as well as to each other. The comparison reveals that the PDF method provides good agreement with the experimental data, while the moment closure scheme incorrectly shows a broad, laminar-like flame structure.
Norris, Andrew T.↗
Experimental perfect-gas study of expansion-tube flow characteristics
Results of an experimental investigation of expansion tube flow characteristics performed with helium test gas and acceleration gas are presented. The use of helium, eliminates complex real gas chemistry in the comparison of measured and predicted flow quantities. The driver gas was unheated helium at a nominal pressure of 33 MN sq m. The quiescent test gas pressure and quiescent acceleration gas pressure were varied from 0.7 to 50 kN/sq m and from 2.5 to 53 N/sq m, respectively. The effects of tube-wall boundary layer growth and finite secondary diaphragm opening time were examined through the variation of the quiescent gas pressures and secondary diaphragm thickness. Optimum operating conditions for helium test gas were also defined.
Shinn, J. L.↗
A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction
Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.
Cho, S. Y.↗
Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and Dicyanovinylaniline
A computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.
Cardelino, Carlos↗