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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Characterization of the Minimum Energy Paths and Energetics for the reaction of Vinylidene with Acetylene

The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinylacetylene and for a number of isomers Of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinylacetylene.

Walch, Stephen P.↗
NASA NTRS1997

Temperature and Radiative Heat Flux Measurements in Microgravity Jet Diffusion Flames

The objective of this project is to provide detailed measurements and modeling analyses of local soot concentration, temperature and radiation heat flux distributions in laminar and turbulent jet diffusion flames under normal (1-g) and reduced gravity (0-g) conditions. Results published to date by these co-PI's and their co-workers include: 1. thermophoretic sampling and size and morphological analyses of soot aggregates in laminar flames under normal and reduced gravity conditions; 2. full-field absorption imaging for soot volume fraction maps in laminar and turbulent flames under normal and reduced gravity conditions; 3. an accurate solver module for detailed radiation heat transfer in nongray nonhomogeneous media; 4. a complete model to include flame structure, soot formation and an energy equation to couple with radiation solver.

Ku, Jerry C.↗
NASA NTRS1999

The Effects of Buoyancy and Dilution on the Structure and Lift-off of Coflow Laminar Diffusion Flames

The ability to predict the coupled effects of complex transport phenomena with detailed chemical kinetics in diffusion flames is critical in the modeling of turbulent reacting flows and in understanding the processes by which soot formation and radiative transfer take place. In addition, an understanding of the factors that affect flame extinction in diffusion flames is critical in the suppression of fires and in improving engine efficiency. The goal of our characterizations of coflow laminar diffusion flames is to bring to microgravity the multidimensional diagnostic tools available in normal gravity, and in so doing provide a broader understanding of the successes and limitations of current combustion models. This will lead to a more detailed understanding of the interaction of convection, diffusion and chemistry in both buoyant and nonbuoyant environments. As a sensitive marker of changes in the flame shape, the number densities of excited-state CH (A(exp 2)delta, denoted CH*), and excited-state OH (A(exp 2)Sigma, denoted OH*) are measured in mu-g and normal gravity. Two-dimensional CH* and OH* number densities are deconvoluted from line-of-sight chemiluminescence measurements made on the NASA KC-135 reduced-gravity aircraft. Measured signal levels are calibrated, post-flight, with Rayleigh scattering. Although CH* and OH* kinetics are not well understood, the CH*, OH*, and ground-state CH distributions are spatially coincident in the flame anchoring region. Therefore, the ground-state CH distribution, which is easily computed, and the readily measured CH*/OH* distributions can be used to provide a consistent and convenient way of measuring lift-off height and flame shape in the diffusion flame under investigation. Given that the fuel composition affects flame chemistry and that buoyancy influences the velocity profile of the flow, we have the opportunity to computationally and experimentally study the roles of fluids and chemistry. In performing this microgravity study, improvements to the computational model have been made and new calculations performed for a range of gravity and flow conditions. Furthermore, modifications to the experimental approach were required as a consequence of the constraints imposed by existing microgravity facilities. Results from the computations and experiments are presented in the following sections.

Walsh, Kevin T.↗
NASA NTRS1999

Effects of Buoyancy in Hydrogen Jet Diffusion Flames

This project was carried out to understand the effects of heat release and buoyancy on the flame structure of diffusion flames. Experiments were conducted at atmospheric pressure in both normal gravity and microgravity conditions in the NASA LeRC 2.2 s drop tower. Experiments were also conducted in a variable pressure combustion facility in normal gravity to scale buoyancy and thus, to supplement the drop tower experiments. Pure H2 or H2 mixed with He was used as the jet fluid to avoid the complexities associated with soot formation. Fuel jet burning in quiescent air was visualized and quantified by the Rainbow Schlieren Deflectometry (RSD) to obtain scalar profiles (temperature, oxygen concentration) within the flame. Burner tube diameter (d) was varied from 0.3 to 1.19 mm producing jet exit Reynolds numbers ranging from 40 to 1900, and generating flames encompassing laminar and transitional (laminar to turbulent) flow structure. Some experiments were also complemented with the CFD analysis. In a previous paper, we have presented details of the RSD technique, comparison of computed and measured scalar distributions, and effects of buoyancy on laminar and transitional H2 gas-jet diffusion flames. Results obtained from the RSD technique, variable pressure combustion chamber, and theoretical models have been published. Subsequently, we have developed a new drop rig with improved optical and image acquisition. In this set up, the schlieren images are acquired in real time and stored digitally in RAM of an onboard computer. This paper deals with laminar diffusion flames of pure H2 in normal and microgravity.

Agrawal, A. K.↗
NASA NTRS1999

Synthesis of Fullerenes in Low Pressure Benzene/Oxygen Diffusion Flames

The interest in fullerenes is strongly increasing since their discovery by Kroto et al. in 1985 as products of the evaporation of carbon into inert gas at low pressure. Due to their all carbon closed-shell structure, fullerenes have many exceptional physical and chemical properties and a large potential for applications such as superconductors, sensors, catalysts, optical and electronic devices, polymers, high energy fuels, and biological and medical materials. This list is still growing, because the research on fullerenes is still at an early stage. Fullerenes can be formed not only in a system containing only carbon and an inert gas, but also in premixed hydrocarbon flames under reduced pressure and fuel rich conditions. The highest yields of fullerenes in flames are obtained under conditions of substantial soot formation. There is a need for more information on the yields of fullerenes under different conditions in order to understand the mechanisms of their formation and to enable the design of practical combustion systems for large-scale fullerene production. Little work has been reported on the formation of fullerenes in diffusion flames. In order to explore the yields of fullerenes and the effect of low pressure in diffusion flames, therefore we constructed and used a low pressure diffusion flame burner in this study.

Hebgen, Peter↗
NASA NTRS1999

The Effects of Buoyancy and Dilution on the Structure and Lift-Off of Coflow Laminar Diffusion Flames

The ability to predict the coupled effects of complex transport phenomena with detailed chemical kinetics in diffusion flames is critical in the modeling of turbulent reacting flows and in understanding the processes by which soot formation and radiative transfer take place. In addition, an understanding of those factors that affect flame extinction in diffusion flames is critical in the suppression of fires and in improving engine efficiency. A goal of this work is to bring to microgravity flame studies the detailed experimental and numerical tools that have been used to study ground-based systems. This will lead to a more detailed understanding of the interaction of convection, diffusion and chemistry in a nonbuoyant environment. To better understand these phenomena, experimental and computational studies of a coflow laminar diffusion flame have been carried out. To date, these studies have focused on a single set of flow conditions, in which a nitrogen-diluted methane fuel stream (65% methane by volume) was surrounded by an air coflow, with exit velocities matched at 35 cm/s. Of particular interest is the change in flame shape due to the absence of buoyant forces, as well as the amount of diluent in the fuel stream and the coflow velocity. As a sensitive marker of changes in the flame shape, the number densities of excited-state CH (A(exp 2 delta) denoted CH*), and excited-state OH (A(exp 2 sigma, denoted OH*) are measured. CH* and OH* number densities are deconvoluted from line-of-sight chemiluminescence measurements made on the NASA KC135 reduced-gravity aircraft. Measured signal levels are calibrated, post-flight, with Rayleigh scattering. In extending the study to microgravity conditions, improvements to the computational model have been made and new calculations performed for a range of gravity conditions. In addition, modifications to the experimental approach were required as a consequence of the constraints imposed by existing microgravity facilities. Results from the computations and experiments are presented.

Walsh, Kevin T.↗
NASA NTRS2000

Laboratory Astrochemistry: Interstellar PAHs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are thought to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: (1) objectives, (2) approach and techniques adopted, (3) adaptability to the nature of the problem(s), and (4) results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Laboratory Astrochemistry: Interstellar PAH Analogs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are though to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken over the past years to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: objectives, approach and techniques adopted, adaptability to the nature of the problem(s), results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Molecular Spectroscopy in Astrophysics: Interstellar PAHs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are thought to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A long-term laboratory effort has been undertaken to measure the physical and chemical characteristics of these carbon molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The laboratory results will be discussed as well as the implications for astronomy and for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. We will also present the new generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Laboratory Studies of Interstellar PAH Analogs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are though to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken over the past years to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: objectives, approach and techniques adopted, adaptability to the nature of the problem(s), results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Walch, Stephen P.↗
NASA NTRS1994

Characterization of the Minimum Energy Paths for the Reactions of CH(X(sup 2 Pi) and (1)CH2 with C2H2

The reactions of CH(sup 2 Pi) and singlet methylene (1)CH2 with acetylene lead to intermediates which may be important in soot formation. CH(sup 2 Pi) + acetylene leads to CHCHCH (C3H3), CHCCH (C3H2), and propargyl (CH2CCH). (1)CH2 + acetylene leads to cyclopropene and propargyl. All of these reaction products are formed with no barrier. Miller and Melius have previously discussed the dimerization of propargyl to give benzene. C3H3 and C3H2 can dimerize with no barrier to give benzene and para-benzyne, respectively. C3H3 and C3H2 can also add to smaller polynuclear aromatic hydrocarbons (PAH), and may be important species in forming larger PAH or fullerenes.

Walch, Stephen P.↗
NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Walch, Stephen P.↗
NASA NTRS1995

Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

Walch, S. P.↗
NASA NTRS2002

Annual Research Briefs, 2002: Center for Turbulence Research

Turbulent combustion remains the largest component of the CTR's core program. This program and several related activities at CTR are supported by NASA's Ultra Efficient Engine Technology Program. It is also intimately connected with the Department of Energy's ASCI program at Stanford which develops the technology for numerical simulation of realistic aircraft engines using state of the art massively parallel computers. In combustion modeling the attention has been directed to the modeling of higher levels of complexity such as spray dynamics, radiation and soot formation. Major aircraft engine manufacturers have shown considerable interest in this program; in particular, a significant active collaboration exists between CTR and the Pratt & Whitney Corporation. CTR's combustion program is essentially based on the large-eddy simulation technique, LES, which is actively being pursued at CTR for this and many other applications. Important accomplishments in LES included simulations with three-dimensional filters which result in grid independent calculations (that is why we call it "true" LES), and the development of the methodology for integration of LES and Reynolds Averaged computations. Optimization techniques are being studied and used for the important problem of wall boundary conditions for LES as well as for optimal shape design for aeroacoustic and aerodynamic performance gains.

ULTRA EFFICIENT ENGINE TECHNOLOGY↗
NASA NTRS2002

Flow/Soot-Formation Interactions in Nonbuoyant Laminar Diffusion Flames

This is the final report of a research program considering interactions between flow and soot properties within laminar diffusion flames. Laminar diffusion flames were considered because they provide model flame systems that are far more tractable for theoretical and experimental studies than more practical turbulent diffusion flames. In particular, understanding the transport and chemical reaction processes of laminar flames is a necessary precursor to understanding these processes in practical turbulent flames and many aspects of laminar diffusion flames have direct relevance to turbulent diffusion flames through application of the widely recognized laminar flamelet concept of turbulent diffusion flames. The investigation was divided into three phases, considering the shapes of nonbuoyant round laminar jet diffusion flames in still air, the shapes of nonbuoyant round laminar jet diffusion flames in coflowing air, and the hydrodynamic suppression of soot formation in laminar diffusion flames.

Dai, Z.↗
NASA NTRS2001

Flame Synthesis Used to Create Metal-Catalyzed Carbon Nanotubes

Metal-catalyzed carbon nanotubes are highly ordered carbon structures of nanoscale dimensions. They may be thought of as hollow cylinders whose walls are formed by single atomic layers of graphite. Such cylinders may be composed of many nested, concentric atomic layers of carbon or only a single layer, the latter forming a single-walled carbon nanotube. This article reports unique results using a flame for their synthesis. Only recently were carbon nanotubes discovered within an arc discharge and recognized as fullerene derivatives. Today metal-catalyzed carbon nanotubes are of great interest for many reasons. They can be used as supports for the metal catalysts like those found in catalytic converters. Open-ended nanotubes are highly desirable because they can be filled by other elements, metals or gases, for battery and fuel cell applications. Because of their highly crystalline structure, they are significantly stronger than the commercial carbon fibers that are currently available (10 times as strong as steel but possessing one-sixth of the weight). This property makes them highly desirable for strengthening polymer and ceramic composite materials. Current methods of synthesizing carbon nanotubes include thermal pyrolysis of organometallics, laser ablation of metal targets within hydrocarbon atmospheres at high temperatures, and arc discharges. Each of these methods is costly, and it is unclear if they can be scaled for the commercial synthesis of carbon nanotubes. In contrast, flame synthesis is an economical means of bulk synthesis of a variety of aerosol materials such as carbon black. Flame synthesis of carbon nanotubes could potentially realize an economy of scale that would enable their use in common structural materials such as car-body panels. The top figure is a transmission electron micrograph of a multiwalled carbon nanotube. The image shows a cross section of the atomic structure of the nanotube. The dark lines are individual atomic layer planes of carbon, seen here in cross section. They form a nested series of concentric cylinders, much like the growth rings on a tree. This sample was obtained by the supported catalyst method, whereby the nanoscale catalysts are dispersed on a substrate providing their support. The substrate with catalyst particles was immersed within an acetylene diffusion flame to which nitrogen had been added to eliminate soot formation. Upon removal from the flame, the nanotubes were dispersed on a holder suitable for electron microscopy. Although not seen in the figure, the tube diameter reflects that of the catalyst particle.

VanderWal, Randy L.↗
NASA NTRS2013

Comparing a Fischer-Tropsch Alternate Fuel to JP-8 and Their 50-50 Blend: Flow and Flame Visualization Results

Combustion performance of a Fischer-Tropsch (FT) jet fuel manufactured by Sasol was compared to JP-8 and a 50-50 blend of the two fuels, using the NASA/Woodward 9 point Lean Direct Injector (LDI) in its baseline configuration. The baseline LDI configuration uses 60deg axial air-swirlers, whose vanes generate clockwise swirl, in the streamwise sense. For all cases, the fuel-air equivalence ratio was 0.455, and the combustor inlet pressure and pressure drop were 10-bar and 4 percent. The three inlet temperatures used were 828, 728, and 617 K. The objectives of this experiment were to visually compare JP-8 flames with FT flames for gross features. Specifically, we sought to ascertain in a simple way visible luminosity, sooting, and primary flame length of the FT compared to a standard JP grade fuel. We used color video imaging and high-speed imaging to achieve these goals. The flame color provided a way to qualitatively compare soot formation. The length of the luminous signal measured using the high speed camera allowed an assessment of primary flame length. It was determined that the shortest flames resulted from the FT fuel.

Hicks, Yolanda R.↗