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At least 415 records · Page 23

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NASA NTRS2009

Chemically Assisted Photocatalytic Oxidation System

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.

Andino, Jean↗

DOE OSTI2024

CMLM (Co-Optimized Machine-Learned Manifolds) [SWR-23-41]

Co-optimized Machine-Learned Manifolds (CMLM) is a data-driven approach for developing reduced-order manifold models for high-dimensional chemically reacting systems. It involves a specially designed neural network, the training of which simultaneously optimizes linear combinations of species that define the manifold, nonlinear mapping to outputs of interest such as reaction rates, and (optionally) subfilter closure for large eddy simulation. This software package provides an implementation of the CMLM approach in Python using the PyTorch machine learning library. A few example cases are included, showing how the tool can be applied to different types of data from 0D and 1D reacting simulations performed using Cantera. The neural networks can be saved in a format that is readable by the Pele suite of combustion solvers for use in reacting computational fluid dynamics simulations. This software repository contains several python scripts to perform various tasks associated with the Co-optimized Machine Learned Manifolds (CMLM) model, which is described in Perry, Henry de Frahan, and Yellapantula, CNF, 2022 (https://doi.org/10.1016/j.combustflame.2022.112286). This includes not only the code that defines the CMLM model, but also scripts to generate suitable training data, scripts to pre-process the data, scripts to train the CMLM model, and scripts to plot the output, as well as various other helper files. The scripts depend on several commonly used python libraries for data analysis and chemical reaction computations. The trained models that result from this tool are designed to work with the an interface being implemented in the Pele suite of reacting flow solvers (https://github.com/AMReX-Combustion).

Perry, Bruce↗

NASA NTRS1990

CFD for hypersonic propulsion

An overview is given of research activity on the application of computational fluid dynamics (CDF) for hypersonic propulsion systems. After the initial consideration of the highly integrated nature of air-breathing hypersonic engines and airframe, attention is directed toward computations carried out for the components of the engine. A generic inlet configuration is considered in order to demonstrate the highly three dimensional viscous flow behavior occurring within rectangular inlets. Reacting flow computations for simple jet injection as well as for more complex combustion chambers are then discussed in order to show the capability of viscous finite rate chemical reaction computer simulations. Finally, the nozzle flow fields are demonstrated, showing the existence of complex shear layers and shock structure in the exhaust plume. The general issues associated with code validation as well as the specific issue associated with the use of CFD for design are discussed. A prognosis for the success of CFD in the design of future propulsion systems is offered.

Povinelli, Louis A.↗

NASA NTRS1991

CFD for hypersonic propulsion

Povinelli, Louis A.↗

NASA NTRS1996

Conditional Moment Closure of Mixing and Reaction in Turbulent Nonpremixed Combustion

Nonpremixed combustion is the process whereby fuel and oxidizer species, which are each nonflammable in isolation, concurrently mix to burn a flammable mixture, and chemically react in the flammable mixture. In cases of practical industrial interest, the bulk of nonpremixed combustion occurs in a turbulent mixing regime where enhanced mass transfer rates flow the maximum power density to be achieved in any given thermochemical device.

Smith, Nigel S. A.↗

NASA NTRS1983

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

Reaction rates in turbulent, reacting flows are reviewed. Assumed probability density functions (pdf) modeling of reaction rates is being investigated in relation to a three variable pdf employing a 'most likely pdf' model. Chemical kinetic mechanisms treating hydrogen air combustion is studied. Perfectly stirred reactor modeling of flame stabilizing recirculation regions was used to investigate the stable flame regions for silane, hydrogen, methane, and propane, and for certain mixtures thereof. It is concluded that in general, silane can be counted upon to stabilize flames only when the overall fuel air ratio is close to or greater than unity. For lean flames, silane may tend to destabilize the flame. Other factors favoring stable flames are high initial reactant temperatures and system pressure.

Goldstein, D.↗

NASA NTRS1990

Transverse liquid fuel jet breakup, burning, and ignition

An analytical study of the breakup, burning, and ignition of liquid fuels injected transversely into a hot air stream is conducted. The non-reacting liquid jet breakup location is determined by the local sonic point criterion. Two models, one employing analysis of an elliptical jet cross-section and the other employing a two-dimensional blunt body to represent the transverse jet, were used for sonic point calculations. An auxiliary criterion based on surface tension stability is used as a separate means of determining the breakup location. For the reacting liquid jet problem, a diffusion flame supported by a one-step chemical reaction within the gaseous boundary layer is solved along the ellipse surface in subsonic cross flow. Typical flame structures and concentration profiles were calculated for various locations along the jet cross-section as a function of upstream Mach numbers. The integration reaction rate along the jet cross-section is used to predict ignition position, which is found to be situated near the stagnation point. While a multi-step reaction is needed to represent the ignition process more accurately, the present calculation does yield reasonable predictions concerning ignition along a curved surface.

Li, Hsi-Shang↗

NASA NTRS1992

Reactant conversion in homogeneous turbulence: Mathematical modeling, computational validations and practical applications

Closed form analytical expressions are obtained for predicting the limited rate of reactant conversion in a binary reaction of the type F + rO yields (1 + r) Product in unpremixed homogeneous turbulence. These relations are obtained by means of a single point Probability Density Function (PDF) method based on the Amplitude Mapping Closure. It is demonstrated that with this model, the maximum rate of the reactants' decay can be conveniently expressed in terms of definite integrals of the Parabolic Cylinder Functions. For the cases with complete initial segregation, it is shown that the results agree very closely with those predicted by employing a Beta density of the first kind for an appropriately defined Shvab-Zeldovich scalar variable. With this assumption, the final results can also be expressed in terms of closed form analytical expressions which are based on the Incomplete Beta Functions. With both models, the dependence of the results on the stoichiometric coefficient and the equivalence ratio can be expressed in an explicit manner. For a stoichiometric mixture, the analytical results simplify significantly. In the mapping closure, these results are expressed in terms of simple trigonometric functions. For the Beta density model, they are in the form of Gamma Functions. In all the cases considered, the results are shown to agree well with data generated by Direct Numerical Simulations (DNS). Due to the simplicity of these expressions and because of nice mathematical features of the Parabolic Cylinder and the Incomplete Beta Functions, these models are recommended for estimating the limiting rate of reactant conversion in homogeneous reacting flows. These results also provide useful insights in assessing the extent of validity of turbulence closures in the modeling of unpremixed reacting flows. Some discussions are provided on the extension of the model for treating more complicated reacting systems including realistic kinetics schemes and multi-scalar mixing with finite rate chemical reactions in more complex configurations.

Madnia, C. K.↗

NASA NTRS1984

High altitude chemically reacting gas particle mixtures. Volume 3: Computer code user's and applications manual

A users manual for the RAMP2 computer code is provided. The RAMP2 code can be used to model the dominant phenomena which affect the prediction of liquid and solid rocket nozzle and orbital plume flow fields. The general structure and operation of RAMP2 are discussed. A user input/output guide for the modified TRAN72 computer code and the RAMP2F code is given. The application and use of the BLIMPJ module are considered. Sample problems involving the space shuttle main engine and motor are included.

Smith, S. D.↗

NASA NTRS2019

Boundary Layer Stability and Transition in a Chemically Reacting Martian Atmosphere Using LASTRAC

The Thermal Protection System (TPS) is a significant portion of the mass of reentry vehicles, planetary probes, and Martian entry vehicles. Reducing this mass has benefits in terms of decreased fuel requirements and increased payload; however, due to the high risk and uncertainty, the TPS or heat shields are designed conservatively by assuming fully turbulent flow. Laminar flow results in reduced heat flux, and improved transition prediction has the potential to reduce TPS mass and uncertainty in aerothermodynamic predictions. Limited previous research exists examining the problem of transition prediction for Martian atmospheric entry, with studies available on transition on the Mars Science Laboratory TPS. Although transition was demonstrated in wind-tunnel tests, uncertainty in the transition location resulted in a TPS designed for fully turbulent flow, and therefore greater mass than required for a partially laminar condition. In this work, we extend the boundary layer stability code LASTRAC, recently modified to include chemical and thermal nonequilibrium capabilities, to a model of the Martian atmosphere. LASTRAC provides Parabolized Stability Equations (PSE) as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semi-empirical e(sup N) methods. Results included in this work compare disturbance growth characteristics between air and Martian atmosphere at similar non-dimensional freestream conditions on a simple flat plate geometry. Both chemical nonequilibrium and thermochemical nonequilibrium, as well as both PSE and LST, are used.

Kline, H. L.↗

DOE OSTI2022

Multiscale Interaction of Turbulence, Temperature, and Soot Formation: Measurements for Critical Assessments of Chemical Kinetics and Mechanisms

This program targeted an improved understanding of how turbulence affects soot formation chemistry (directly and indirectly) with a particular focus on detailing the multiscale coupling between flow turbulence, mixing, thermal transport, and soot formation kinetics in gas-phase reacting systems. In this project, simultaneous, quantitative multi-dimensional velocity, soot volume fraction, and gas-phase temperature measurements in turbulent non-premixed sooting flames were developed. These new diagnostics tools can be used to elucidate the relative effects of fluid kinematics, mixing, thermal processes, and turbulence/scalar time/length scales on soot formation chemistry and topology. Simultaneous multi-parameter measurements were acquired within a series of flames with different Reynolds numbers and spatial locations to investigate the inter-dependence of soot, temperature, and turbulence within the soot inception, growth, and oxidation region. Preliminary assessment of the results has been completed at the project end and detailed analysis is planned following the completed program.

02 PETROLEUM↗

NASA NTRS1989

Response of a chemically reacting layer to streamwise vorticity

A series of Direct Numerical Simulations of a temporally evolving shear layer subject to both harmonic (2D) and streamwise (3D) forcing were performed. The interaction and coupling of these various 2D and 3D modes is shown to significantly alter the development of the flow. The scale of the 3D modes is quite important to the coupling process with greatly enhanced mixing and product formation resulting from 3D modes that are rapidly amplified by the spanwise vorticity. In general, the longer wavelength 3D modes are found to be highly efficient at increasing the momentum transport while the shorter wavelengths increase mass transport.

Claus, Russell W.↗

NASA NTRSDate not supplied

Boundary Layer Stability and Transition in a Chemically Reacting Martian Atmosphere using LASTRAC

The Thermal Protection System (TPS) is a significant portion of the mass of reentry vehicles, planetary probes, and Martian entry vehicles. Reducing this mass has benefits in terms of decreased fuel requirements and increased payload; however, due to the high risk and un-certainty, the TPS or heat shields are designed conservatively by assuming fully turbulent flow. Laminar flow results in reduced heat flux, and improved transition prediction has the potential to reduce TPS mass and uncertainty in aerothermodynamic predictions. Limited previous research exists examining the problem of transition prediction for Martian atmospheric entry, with studies available on transition on the Mars Science Laboratory TPS. Although transition was demonstrated in wind-tunnel tests, uncertainty in the transition location resulted in a TPS designed for fully turbulent flow, and therefore greater mass than required for a partially-laminar condition. In this work, we extend the boundary layer stability code LASTRAC, recently modified to include chemical and thermal nonequilibrium capabilities, to a model of the Martian atmosphere. LASTRAC provides Parabolized Stability Equations (PSE) as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semi-empirical eN methods. Results included in this work compare disturbance growth characteristics between air and Martian atmosphere at similar nondimensional freestream conditions on a simple flat plate geometry. Both chemical nonequilibrium and thermochemical nonequilibrium, as well as both PSE and LST, are used.

Heather L Kline↗

NASA NTRS1989

Response of a chemically reacting shear layer to streamwise vorticity

A series of Direct Numerical Simulations are performed of a temporally evolving shear layer subject to both harmonic (2D) and streamwise (3D) forcing. The interaction and coupling of these various 2D and 3D modes is shown to significantly alter the development of the flow. The scale of the 3D modes is quite important to the coupling process with greatly enhanced mixing and product formation resulting from 3D modes that are rapidly amplified by the spanwise vorticity. In general, the longer wavelength 3D modes are found to be highly efficient at increasing the momentum transport while the shorter wavelengths increase mass transport.

Claus, R. W.↗

DOE OSTI2025

Direct Discontinuous Galerkin methods for the reacting multi-component flow equations

The Direct Discontinuous Galerkin (DDG (Liu and Yan, 2008)) method and a counterpart with Interface Correction (DDGIC (Danis and Yan, 2022)) are extended to compute diffusion terms that arise when solving the compressible multi-component flow equations in thermochemical nonequilibrium. Thermodynamic properties, transport properties, chemical reaction rates, and energy exchange terms are computed using Mutation++ (Scoggins et al., 2020). The DG method is applied on unstructured grids, where the accuracy and convergence rates can be sensitive to the numerical method chosen for parabolic terms. A method for determining the homogeneity tensor of the flow equations required for DDGIC is shown. The convergence properties of the DDG methods are studied and compared to the Interior Penalty (IP) method. A number of numerical experiments are conducted to assess the accuracy and performance of the method. The numerical results and convergence studies indicate that DDG and DDGIC provide accurate solutions and perform well for general flows in thermochemical nonequilibrium.

Diffusion↗

NASA NTRS2003

Optical and Probe Diagnostics Applied to Reacting Flows

The general theme of the research my NASA colleague and I have planned is "Optical and probe diagnostics applied to reacting flows". We plan to explore three major threads during the fellowship period. The first interrogates the flame synthesis of carbon nanotubes using aerosol catalysts. Having demonstrated the viability of the technique for nanotube synthesis, we seek to understand the details of this reacting system which are important to its practical application. Laser light scattering will reveal changes in particle size at various heights above the burner. Analysis of the flame gas by mass spectroscopy will reveal the chemical composition of the mixture. Finally, absorption measurements will map the nanotube concentration within the flow. The second thread explores soot oxidation kinetics. Despite the impact of soot on engine performance, fire safety and pollution, models for its oxidation are inhibited by uncertainty in the values of the oxidation rate. We plan to employ both optical and microscopic measurements to refine this rate. Cavity ring-down absorption measurements of the carbonaceous aerosol can provide a measure of the mass concentration with time and, hence, an oxidation rate. Spectroscopic and direct probe measurements will provide the temperature of the system needed for subsequent modeling. These data will be benchmarked against changes in soot nanostructures as revealed by transmission electron microscopic images from directly sampled material.

Ticich, Thomas M.↗

NASA NTRS2003

Optical and Probe Diagnostics Applied to Reacting Flows

We plan to explore three major threads during the fellowship period. The first interrogates the flame synthesis of carbon nanotubes using aerosol catalysts. Laser light scattering will reveal changes in particle size at various heights above the burner. Analysis of the flame gas by mass spectroscopy will reveal the chemical composition of the mixture. Finally, absorption measurements will map the nanotube concentration within the flow. The second thread explores soot oxidation kinetics. Cavity ring-down absorption measurements of the carbonaceous aerosol can provide a measure of the mass concentration with time and, hence, an oxidation rate. Spectroscopic and direct probe measurements will provide the temperature of the system needed for subsequent modeling. The third thread will explore the details of turbulent flame dynamics. Laser induced incandescence will be applied to measurements of soot volume fraction in a 2-d configuration. Analysis of seed tracer particles by planar laser light MIE scattering will reveal the elemental fuel mixture fraction in the flames. Cavity ring-down spectroscopy, a pulsed transient absorption method, will determine the instantaneous mass loading and its fluctuation. Finally, fluorescence measurements will investigate the formation of PAH's in these flames.

Ticich, Thomas M.↗

DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗