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Results for “oxygenated functionalities”

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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nature of Oxygen Adsorption on Defective Carbonaceous Materials

Here, plane-wave density functional theory has been used to study oxygen adsorption on graphene, graphite, and (12,0) zigzag single-walled carbon nanotubes with and without Stone–Wales (SW) and single-vacancy (SV) defects to understand the role of defects on carbonaceous material reactivity. Atomic oxygen adsorption leads to the formation of an epoxide on defect-free graphene and graphite and an ether on the exterior wall of carbon nanotubes and SW-defected materials. O 2 chemisorption is endothermic on defect-free graphene and graphite and slightly exothermic on defect-free nanotubes. O 2 chemisorption energies are predicted to be –1.1 to –1.4 eV on an SW defect and –6.0 to –8.0 eV on an SV defect. An SW defect lowers the energy barriers by 0.90 and 0.50 eV for O 2 chemisorption on graphene and nanotubes, respectively. The formation of a C–O–O–C group is important for O 2 dissociation on defect-free and SW-defected materials. The energy barrier is less than 0.30 eV on an SV defect. The more reactive SW defect toward O adsorption on graphene is mostly due to the strained defective carbon atoms being able to donate more electrons to an O to form an ether. The larger 2s character in the hybrid orbitals in an ether than in an epoxide makes the ether C–O bond stronger. Stronger C–O binding on an SW-defective carbon nanotube than on a defect-free nanotube is in part due to more flexibility of the defect to release the epoxide ring strain to form an ether.

25 ENERGY STORAGE↗
DOE OSTI2021

The quest for efficient oxygenated fuels: Examining interactions between lubricant components and oxygenates

This work empirically evaluated oxygenated blendstock-lubricant compatibility using a novel but simple method. The reactivity or compatibility was evaluated via gas chromatograph equipped with a flame ionization detector (GC-FID) before and after heating for 2h at 150 °C, which would roughly mimic conditions encountered in the combustion chamber of an Spark Ignition (SI) or Compression-Ignition (CI) engine. Five oxygenate blendstocks spanning several functional groups and chain lengths (prenol, isoprenol, butyl acetate, isohexanol, polyoxymethylene dimethyl ethers) were evaluated in a base fuel with nine variations of lubricant components of controlled concentrations, including fully formulated commercial lubricants. Baseline comparative examples were also generated, to decouple the effect of the oxygenate on the mixture, by heating only the base fuel with the lubricant component. Results demonstrate the relative compatibility between noted lubricants and oxygenates in base fuel upon heating. This was illustrated by minimal to no changes in the GC-FID traces. However, reactions of several of the chosen lubricants, especially Molybdenum di (2-ethylhexyl) phosphorodithioate (Molyvan L) and zinc dialkyldithiophosphate (ZDDP), with prenol and polyoxymethylene dimethyl ethers blendstocks showed substantial side reactions compared to corresponding baseline examples. Control experiments without oxygenates but comprising the same lubricant components showed no change in the mixture with heating. We concluded the incompatibility is due to the oxygenate and not the components of the base fuel. This preliminary work is valuable in establishing trends as well as provide useful information when a new component is introduced in the fuel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

O2/1-Sigma sub g/+// relaxation in collisions - Temperature dependence of the interaction with HBr

Rate constants for the quenching of O2(1-Sigma sub g(+)) in the temperature range 170-400 K were obtained by observing the change in the rate of decay of this oxygen emission as a function of HBr concentration. At each temperature the decay was observed at eight different HBr concentrations ranging from 0 to 6 x 10 to the -6th moles/l. It is found that long range multipolar interactions make a major contribution to the quenching of the oxygen molecule by H2, with the quenching shown to be most effective at low temperatures. Short range repulsive interactions may also contribute to the quenching process, especially at high temperatures. The suggestion that the quenching process is dominated by the ability of the quencher to take up the energy of the oxygen molecule transition in vibrational and rotational motion is confirmed.

Braithwaite, M.↗
NASA NTRS2008

Microgravity Flame Spread in Exploration Atmospheres: Pressure, Oxygen, and Velocity Effects on Opposed and Concurrent Flame Spread

Microgravity tests of flammability and flame spread were performed in a low-speed flow tunnel to simulate spacecraft ventilation flows. Three thin fuels were tested for flammability (Ultem 1000 (General Electric Company), 10 mil film, Nomex (Dupont) HT90-40, and Mylar G (Dupont) and one fuel for flame spread testing (Kimwipes (Kimberly-Clark Worldwide, Inc.). The 1g Upward Limiting Oxygen Index (ULOI) and 1g Maximum Oxygen Concentration (MOC) are found to be greater than those in 0g, by up to 4% oxygen mole fraction, meaning that the fuels burned in 0g at lower oxygen concentrations than they did using the NASA Standard 6001 Test 1 protocol. Flame spread tests with Kimwipes were used to develop correlations that capture the effects of flow velocity, oxygen concentration, and pressure on flame spread rate. These correlations were used to determine that over virtually the entire range of spacecraft atmospheres and flow conditions, the opposed spread is faster, especially for normoxic atmospheres. The correlations were also compared with 1g MOC for various materials as a function of pressure and oxygen. The lines of constant opposed flow agreed best with the 1g MOC trends, which indicates that Test 1 limits are essentially dictated by the critical heat flux for ignition. Further evaluation of these and other materials is continuing to better understand the 0g flammability of materials and its effect on the oxygen margin of safety.

Olson, Sandra L.↗
DOE OSTI2022

Thermophysical modeling of raw glaze liquidus temperature and viscosity

Raw glazes, which do not contain pre-melted glass frits, are widely used due to their low cost. The natural variability of the mineral compositions used in raw glazes affects their viscosity during firing. Molten glaze viscosity plays an important role in determining the final surface quality; therefore, it is important to determine how raw glaze composition and firing conditions affect viscosity. Thermophysical modeling provides a way to evaluate the liquidus temperature and viscosity of molten glazes as a function of composition and oxygen activity. Equilibrium phase volume fraction and composition of 242 raw glaze recipes were evaluated under oxidizing and reducing conditions. Undissolved or precipitation of solid phases explain the secondary flux transition from anti-fluxing to fluxing near the liquidus temperature. The liquidus temperature and viscosity of iron glazes decrease as a function of increasing iron content under a reducing atmosphere. The empirical probability distribution of molten glaze viscosity follows a lognormal distribution, with lead glazes having significantly lower viscosity compared with glazes without lead. Here, the peak firing temperature viscosity of lead-free glazes is near the working point of glass. Multiple linear regression analysis shows that the peak firing temperature viscosity and liquidus temperature significantly predict the viscosity factor.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Assessing the Behavior of Typically Lithophile Elements Under Highly Reducing Conditions Relevant to the Planet Mercury

With the data returned from the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) mission, there are now numerous constraints on the physical and chemical properties of Mercury, including its surface composition. The high Sand low FeO contents observed from MESSENGER suggest a low oxygen fugacity of the present materials on the planet's surface. Most of our understanding of elemental partitioning behavior comes from observations made on terrestrial rocks, but Mercury's oxygen fugacity is far outside the conditions of those samples, estimated at approximately 3-7 log units below the Iron-Wtistite (lW) oxygen buffer, several orders of magnitude more reducing than other terrestrial bodies we have data from. With limited oxygen available, lithophile elements may instead exhibit chalcophile, halophile, or siderophile behaviors. Furthermore, very few natural samples of rocks that formed under reducing conditions (e.g., enstatite chondrites, achondrites, aubrites) are available in our collections for examination of this change in geochemical affinity. Our goal is to determine the elemental partitioning behavior of typically lithophile elements at lower oxygen fugacity as a function of temperature and pressure. Experiments were conducted at I GPa in a 13 mm QUICKpress piston cylinder and at 4 GPa in an 880-ton multianvil press, at temperatures up to 1850degC. The composition of starting materials for the experiments were designed so the final run products contained metal, silicate melt, and sulfide melt phases. Oxygen fugacity was controlled in the experiments by adding silicon metal to the samples, in order to utilize the Si-Si02 buffer, which is approximately 5 log units more reducing than the IW buffer at our temperatures of interest. The target silicate melt composition was diopside (CaMgSi206) because measured surface compositions indicate partial melting of a pyroxene-rich mantle. The results of our experiments will aid in our understanding of the fate of elements during the differentiation and thermal evolution of Mercury and other highly reducing planetary bodies.

Rowland, Rick, II↗
NASA NTRS1979

Combustion of solid carbon rods in zero and normal gravity

In order to investigate the mechanism of carbon combustion, normal and zero gravity experiments were conducted in which spectroscopic carbon rods were resistance ignited and burned in an oxygen environment. Direct mass spectrometric sampling was used in the normal gravity tests to measure gas phase concentrations. The gas sampling probe was positioned near the circumference of the horizontally mounted carbon rods, either at the top or at angles of 45 or 90 deg from the top, and yielded concentration profiles of CO2, CO, and O2 as a function of distance from the carbon surface. The experimental concentrations were compared to those predicted by a stagnant film model. Zero gravity droptower tests were conducted in order to assess the effect of convection on the normal gravity combustion process. The ratio of flame diameter to rod diameter as a function of time for oxygen pressures of 5, 10, 15, and 20 psia was obtained for three different diameter rods. It was found that this ratio was inversely proportional to both the oxygen pressure and the rod diameter.

Spuckler, C. M.↗
NASA NTRS2017

Assessing the Behavior of Typically Lithophile Elements Under Highly Reducing Conditions Relevant to the Planet Mercury

With the data returned from the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (lvtESSENGER) mission, there are now numerous constraints on the physical and chemical properties of Mercury, including its surface composition. The high S and low FeO contents observed from MESSENGER suggest a low oxygen fugacity of the present materials on the planet's surface. Most of our understanding of elemental partitioning behavior comes from observations made on terrestrial rocks, but Mercury's oxygen fugacity is far outside the conditions of those samples, estimated at approximately 3-7 log units below the Iron-Wustite (lW) oxygen buffer, several orders of magnitude more reducing than other terrestrial bodies we have data from. With limited oxygen available, lithophile elements may instead exhibit chalcophile, halophile, or siderophile behaviors. Furthermore, very few natural samples of rocks that formed under reducing conditions (e.g., enstatite chondrites, achondrites, aubrites) are available in our collections for examination of this change in geochemical affinity. Our goal is to determine the elemental partitioning behavior of typically lithophile elements at lower oxygen fugacity as a function of temperature and pressure. Experiments were conducted at I GPa in a 13 mm QUICKpress piston cylinder and at 4 GPa in an 880-ton multi-anvil press, at temperatures up to 1850 C. The composition of starting materials for the experiments were designed so the final run products contained metal, silicate melt, and sulfide melt phases. Oxygen fugacity was controlled in the experiments by adding silicon metal to the samples, in order to utilize the Si-Si02 buffer, which is approx. 5 log units more reducing than the IW buffer at our temperatures of interest. The target silicate melt composition was diopside (CaMgSi206) because measured surface compositions indicate partial melting of a pyroxene-rich mantle. The results of our experiments will aid in our understanding of the fate of elements during the differentiation and thermal evolution of Mercury and other highly reducing planetary bodies.

Rowland, Rick, II↗
DOE OSTI2021

Local Distortions and Metal–Semiconductor–Metal Transition in Quasi-One-Dimensional Nanowire Compounds AV 3 Q 3 O δ (A = K, Rb, Cs and Q = Se, Te)

Metal cluster compounds have garnered renewed interest in the search for novel superconductors and topological semimetals owing to structural instabilities of metal-cluster geometries and broken symmetries. Here we synthesized needle-like crystals of the V-cluster-based quasi-one-dimensional (Q1D) materials AV 3 Q 3 O δ (A = K, Rb, Cs, Q= Se, Te) which can also be viewed as being composed of parallel nanowires. We examine how changes in their average and local structure control their electronic properties. All compounds crystallize in the TIFe 3 Te 3 -type structure (P6 3 /m space group) with infinite (V 3 )Q 3 ) - double-walled columnar chains separated by A + cations. Our single-crystal and synchrotron powder diffraction studies indicate oxygen atoms partially occupy the center site of the V 6 octahedral metal cluster cages in KV 3 Te 3 O 0.33 , RbV 3 Te 3 O 0.32 , and CsV 3 Te 3 O 0.35 , whereas KV 3 Se 3 is structurally oxygen-free. Our synchrotron X-ray pair distribution function (PDF) analyses indicate that the oxygen-free V 6 cluster octahedra in KV 3 Se 3 are highly distorted perpendicular to the chain direction even at room temperature, reducing the symmetry of the average structure from hexagonal P6 3 /m to monoclinic P2 1 /m. Our theoretical calculation supports this P2 1 /m distortion and suggests the structure further distorts to P2 1 or P2 1 /c at lower temperatures. In contrast, the oxygen-centered V-cluster in KV 3 Te 3 O 0.33 exhibits a V-3-triangle-trimerization along the chain direction. This feature is discernible from the local PDF and is consistent with lattice dynamical calculations based on density functional theory. Resistivity measurements indicate that KV 3 Se 3 exhibits metallic behavior, whereas a dramatic metal-semiconductor-metal transition emerges in KV 3 Te 3 O 6.33 , RbV 3 Te 3 O 0.32 , and CsV 3 Te 3 O 0.35 because of oxygen disorder and changes in local structure captured from our electronic structure analyses of the Fermi surface. Our investigation of the AV 3 Q 3 O 6 family demonstrates the importance of understanding local changes in structure driven by electronic instabilities, which can guide the search for new quantum materials in other low-dimensional cluster-compound materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Cavitating Jet Method and System for Oxygenation of Liquids

Reclamation and re-use of water is critical for space-based life support systems. A number of functions must be performed by any such system including removal of various contaminants and oxygenation. For long-duration space missions, this must be done with a compact, reliable system that requires little or no use of expendables and minimal power. DynaJets cavitating jets can oxidize selected organic compounds with much greater energy efficiency than ultrasonic devices typically used in sonochemistry. The focus of this work was to develop cavitating jets to simultaneously accomplish the functions of oxygenation and removal of contaminants of importance to space-structured water reclamation systems. The innovation is a method to increase the concentration of dissolved oxygen or other gasses in a liquid. It utilizes a particular form of novel cavitating jet operating at low to moderate pressures to achieve a high-efficiency means of transporting and mixing the gas into the liquid. When such a jet is utilized to simultaneously oxygenate the liquid and to oxidize organic compounds within the liquid, such as those in waste water, the rates of contaminant removal are increased. The invention is directed toward an increase in the dissolved gas content of a liquid, in general, and the dissolved oxygen content of a liquid in particular.

Chahine, Georges L.↗
DOE OSTI2022

Dissolving salt is not equivalent to applying a pressure on water

Abstract Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water’s structure is drastically changed by dissolved ions is still debated. Based on density functional theory, we employ machine learning based molecular dynamics to model sodium chloride, potassium chloride, and sodium bromide solutions at different concentrations. The resulting reciprocal-space structure factors agree quantitatively with neutron diffraction data. Here we provide clear evidence that the ions in salt water do not distort the structure of water in the same way as neat water responds to elevated pressure. Rather, the computed structural changes are restricted to the ionic first solvation shells intruding into the hydrogen bond network, beyond which the oxygen radial-distribution function does not undergo major change relative to neat water. Our findings suggest that the widely cited pressure-like effect on the solvent in Hofmeister series ionic solutions should be carefully revisited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Advanced thermionic converter development

Recent progress at Thermo Electron in developing advanced thermionic converters is summarized with particular attention paid to the development of electrodes, diodes, and triodes. It is found that one class of materials (ZnO, BaO and SrO) provides interesting cesiated work functions (1.3-1.4 eV) without additional oxygen. The second class of materials studied (rare earth oxides and hexaborides) gives cesiated/oxygenated work functions of less than 1.2 eV. Five techniques of oxygen addition to thermionic converters are discussed. Vapor deposited tungsten oxide collector diodes and the reflux converter are considered.

Huffman, F. N.↗
DOE OSTI2025

Heterogeneous Catalysis by Fullerene C 60 : Photocatalytic Dehydro‐Dimerization of Primary Amines and Tetrahydroquinolines Studied Using Thread Spray Mass Spectrometry

Abstract Removal of a catalyst after a catalytic process is a time‐consuming and challenging process. In this paper, a fullerene catalyst coated on cellulose thread is developed and applied it in a heterogeneous photoreaction screening via a thread spray mass spectrometry (MS) platform. The surface of the cellulose thread is modified with NH 2 groups, which subsequently allows immobilization of fullerene C 60 on the thread. The final fullerene functionalized thread is placed in a glass capillary and the solution of the reactant to be interrogated is added. The assembly of thread and glass capillary is placed in front of a mass spectrometer, which serves as an online photoreaction platform after a light source and direct current high voltage are applied. As an ambient ionization approach, the photocatalytic reaction screening platform enabled real‐time MS characterization of products and intermediates and using only nanomole quantities of reactants. Fullerene C 60 is identified to facilitate dehydro‐dimerization reactions from amines. Norharmane shows a unique photo‐oxygenated dimer formation. The functionalized threads immobilized with fullerene C 60 are reusable, confirming the heterogeneous nature of the platform. Thus, this system provided real‐time screening of reactions catalyzed by fullerene C 60 and a means to investigate the reaction mechanism.

Chemistry↗
NASA NTRS1999

International Low-Earth-Orbit Spacecraft Materials Test Program Initiated for Better Prediction of Durability and Performance

Spacecraft in low Earth orbit (LEO) are subjected to many components of the environment, which can cause them to degrade much more rapidly than intended and greatly shorten their functional life. The atomic oxygen, ultraviolet radiation, and cross contamination present in LEO can affect sensitive surfaces such as thermal control paints, multilayer insulation, solar array surfaces, and optical surfaces. The LEO Spacecraft Materials Test (LEO-SMT) program is being conducted to assess the effects of simulated LEO exposure on current spacecraft materials to increase understanding of LEO degradation processes as well as to enable the prediction of in-space performance and durability. Using ground-based simulation facilities to test the durability of materials currently flying in LEO will allow researchers to compare the degradation evidenced in the ground-based facilities with that evidenced on orbit. This will allow refinement of ground laboratory test systems and the development of algorithms to predict the durability and performance of new materials in LEO from ground test results. Accurate predictions based on ground tests could reduce development costs and increase reliability. The wide variety of national and international materials being tested represent materials being functionally used on spacecraft in LEO. The more varied the types of materials tested, the greater the probability that researchers will develop and validate predictive models for spacecraft long-term performance and durability. Organizations that are currently participating in the program are ITT Research Institute (USA), Lockheed Martin (USA), MAP (France), SOREQ Nuclear Research Center (Israel), TNO Institute of Applied Physics (The Netherlands), and UBE Industries, Ltd. (Japan). These represent some of the major suppliers of thermal control and sensor materials currently flying in LEO. The participants provide materials that are exposed to selected levels of atomic oxygen, vacuum ultraviolet radiation, contamination, or synergistic combined environments at the NASA Lewis Research Center. Changes in characteristics that could affect mission performance or lifetime are then measured. These characteristics include changes in mass, solar absorptance, and thermal emittance. The durability of spacecraft materials from U.S. suppliers is then compared with those of materials from other participating countries. Lewis will develop and validate performance and durability prediction models using this ground data and available space data. NASA welcomes the opportunity to consider additional international participants in this program, which should greatly aid future spacecraft designers as they select materials for LEO missions.

Rutledge, Sharon K.↗
NASA NTRS1998

Responses of the Jovian Atmosphere to Cometary Particles and Photon Impacts

Spectra of soft x-ray and EUV emissions of oxygen ions, precipitating into the Jovian atmosphere, are calculated, taking into account the dynamical character of the energy and charge distributions of the ions as they propagate. Monte-Carlo simulations are performed using experimental and theoretical cross sections of ion collisions with the atmospheric gases. The numbers of x-ray and EUV photons produced per precipitating oxygen ion are calculated as functions of the initial ion energy and charge. The energy and charge distribution functions are used to evaluate the intensities of characteristic x-ray and EUV spectral emission lines of oxygen ions in the Jovian aurora.

Dalgarno, A.↗
DOE OSTI2023

Molecular interactions in short-chain perfluoroalkyl carboxylic acids and aqueous solutions

The presence of short-chain per- and polyfluoroalkyl substances in water poses a major health and environmental challenge. Here, we have performed high-energy small- and wide-angle X-ray scattering measurements on CF 3 [CF 2 ] n COOH (where n = 1, 2, 3 represents the chain length) and their aqueous solutions at 10% mole concentrations to characterize their molecular interactions at the atomic and nanometer length scales. The experimental wide-angle structure factors have been modelled using Empirical Potential Structural Refinement. The oxygen–oxygen partial X-ray pair distribution functions show that the coordination number between the hydroxyl oxygen on the acid and surrounding oxygen water molecules increases significantly with acid chain length, rising from 3.2 for n = 1 to 4.1 for n = 3. The small-angle scattering is dominated by a sharp, high-intensity peak at Q 1 ~ 0.2 Å -1 and a smaller peak at Q 2 = 1.2 Å -1 for n = 3, both of which decrease with decreasing chain length. The Q 2 peak is attributed to groups of adjacent non-bonded acid molecules, and Q 1 has contributions from both correlations between acid molecules and water–water interactions. In all cases, the models show nanoscale aggregation occurs in the form of denser channels of winding hydrogen-bonded chains, approximately 20 water molecules in length, surrounding clusters of acid molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗