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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Response of the upper atmosphere to variations in the solar soft x-ray irradiance

Terrestrial far ultraviolet (FUV) airglow emissions have been suggested as a means for remote sensing the structure of the upper atmosphere. The energy which leads to the excitation of FUV airglow emissions is solar irradiance at extreme ultraviolet (EUV) and soft x-ray wavelengths. Solar irradiance at these wavelengths is known to be highly variable; studies of nitric oxide (NO) in the lower thermosphere have suggested a variability of more than an order of magnitude in the solar soft x-ray irradiance. To properly interpret the FUV airflow, the magnitude of the solar energy deposition must be known. Previous analyses have used the electron impact excited Lyman-Birge-Hopfield (LBH) bands of N2 to infer the flux of photoelectrons in the atmosphere and thus to infer the magnitude of the solar irradiance. This dissertation presents the first simultaneous measurements of the FUV airglow, the major atmospheric constituent densities, and the solar EUV and soft x-ray irradiances. The measurements were made on three flights of an identical sounding rocket payload at different levels of solar activity. The linear response in brightness of the LBH bands to variations in solar irradiance is demonstrated. In addition to the N2 LBH bands, atomic oxygen lines at 135.6 and 130.4 nm are also studied. Unlike the LBH bands, these emissions undergo radiative transfer effects in the atmosphere. The OI emission at 135.6 nm is found to be well modeled using a radiative transfer calculation and the known excitation processes. Unfortunately, the assumed processes leading to OI 130.4 nm excitation are found to be insufficient to reproduce the observed variability of this emission. Production of NO in the atmosphere is examined; it is shown that a lower than previously reported variability in the solar soft x-ray irradiance is required to explain the variability of NO.

Bailey, Scott Martin↗
NASA NTRS2000

Polyimides Containing Fluorine and Phosphorus for Potential Space Applications

As part of an effort to develop low color, ultraviolet (UV) radiation and atomic oxygen resistant polyimides for potential space applications, a novel diamine containing fluorine and phosphorus was synthesized and used to prepare polyimides. The approach was to combine attributes from colorless, UV resistant polyimides and atomic oxygen (AO) resistant polymers into a single material. Preparation of colorless polyimides has focused on minimization of charge transfer complex formation by incorporation of bulky substituents and disrupting conjugation by using meta-catenated monomers. AO resistant polymer technology development has focused on placing phenylphosphine oxide groups into the backbone of aromatic polymers. However, polyimides prepared utilizing this approach thus far have all exhibited significant color. Thus in an attempt to combine these features in a polyimide a new diamine, bis(3-aminophenyl)-3,5-di(trifluoromethyl)phenylphosphine oxide (TFMDA) was synthesized and used to prepare polyimides. The polyimides were cast into films and characterized for physical and mechanical properties, optical transmission and AO and UV resistance.

Connell, John W.↗
NASA NTRSDate not supplied

Semi-Empirical Interatomic Potential for Large-Scale Molecular Dynamics Simulation of Metal-Oxide Systems

Classical molecular dynamics (MD) simulation can be applied to systems containing billions of atoms during times up to microseconds. However, utilization of a large-scale MD simulation requires reliable but computationally cheap interatomic potentials. In the case of metallic systems, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are the reasonable choices, but their development for multicomponent alloys is a challenge. Addition of oxygen atoms makes the problem of developing semi-empirical potentials even more difficult because the long-range Coulomb interaction cannot be neglected, and different atoms have different charges which vary during MD relaxation such that a charge equilibration procedure should be applied every MD step. As results researchers tend to avoid simulating metal-oxide systems. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the NiO properties will be presented. This potential utilizes the Ni FS potential and accounts for the Coulomb interaction in the vicinity of oxygen atoms. Fitting of the CTIP parameters and FS potential functions describing the interaction with oxygen atoms to the available experimental and ab initio data will be discussed. Results of MD simulation of interaction of NiO particles with dislocations in Ni will be shown.

molecular dynamics simulation↗
DOE OSTI2024

Embedding Reverse Electron Transfer Between Stably Bare Cu Nanoparticles and Cation‐Vacancy CuWO 4

Cu nanoparticles (NPs) have attracted widespread attention in electronics, energy, and catalysis. However, conventionally synthesized Cu NPs face some challenges such as surface passivation and agglomeration in applications, which impairs their functionalities in the physicochemical properties. Here, the issues above by engineering an embedded interface of stably bare Cu NPs on the cation-vacancy CuWO 4 support is addressed, which induces the strong metal-support interactions and reverse electron transfer. Various atomic-scale analyses directly demonstrate the unique electronic structure of the embedded Cu NPs with negative charge and anion oxygen protective layer, which mitigates the typical degradation pathways such as oxidation in ambient air, high-temperature agglomeration, and CO poisoning adsorption. Kinetics and in situ spectroscopic studies unveil that the embedded electron-enriched Cu NPs follow the typical Eley-Rideal mechanism in CO oxidation, contrasting the Langmuir-Hinshelwood mechanism on the traditional Cu NPs. This mechanistic shift is driven by the Coulombic repulsion in anion oxygen layer, enabling its direct reaction with gaseous CO to form the easily desorbed monodentate carbonate.

Cu nanoparticles↗
NASA NTRS1987

Atomic oxygen in the lower thermosphere

The 63-micron line due to thermospheric atomic oxygen O(P-3), using a far-infrared spectrometer on a balloon platform at 37 km altitude over Palestine, TX, on June 20, 1983. From measurements of the equivalent width of this line at two elevation angles, a weak angular dependence is found: the equivalent width increases by a factor of 1.5 + or - 0.3 as the angle decreases from +30 deg to +1 deg. Since the optical depth of the O(P-3) line is large, the measured line intensity cannot be directly converted to a column abundance. Instead, the measurements are interpreted in terms of radiative transfer through a 16-layer atmosphere extending to 200 km. A model atmosphere for summer at 30 deg N, with an exospheric temperature of 1300 K, including an assumed daytime atomic oxygen abundance profile constructed from recent chemical and dynamical models and a water vapor abundance profile constructed from recent experimental and model results is used. For this assumed O(P-3) vertical profile shape a multiplicative scaling factor of 0.8, with an altitude-dependent uncertainty is determined. In the best-determined layer the uncertainty in the multiplier is + or - 0.2 at 119 km. The model-dependent peak atomic oxygen density is 3.6 (+ or - 1.9) x 10 to the 11th/cu cm at an altitude of about 101 km.

Lin, Florence J.↗
DOE OSTI2026

Growth in heterogeneous, evolving macromolecular networks: toward functional, biomimetic material

This report summarizes research carried out by the Balazs and Matyjaszewski Labs at Pitt and CMU, respectively, during 2025-26, supported by the DOE grant. It has produced the following 3 research articles and 2 review publications that acknowledged grant ER45998: 1. Computational Modeling of Hyperbranched Polymers 2. Synthesis of Structurally Tailored Networks 3. Sustainable and Oxygen-Tolerant Catalysis 4. A review paper on Current Status and Outlook for ATRP 5. A review paper on Future Directions for Atom Transfer Radical Polymerization

Balazs, Anna (ORCID:0000000255552692)↗
DOE OSTI2026

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mechanistic study of a CO-free pathway in the methanol oxidation reaction over oxygen vacancies in NiOOH

The methanol oxidation reaction is a key reaction in direct methanol fuel cells. Prior research indicates that if oxygen vacancies in NiOOH serve as the active sites, the methanol oxidation mainly proceeds through the formate-involving pathway, which is a CO-free pathway, distinct from the conventional path over transition metal catalysts, though the fundamental reason for this suppressed CO formation is unclear. Herein, we report density functional theory calculations, through which we uncover the underlying reasons for this alternate path of methanol oxidation over the oxygen vacancies in NiOOH. We find that the existence of oxygen vacancies in NiOOH affects the adsorption configuration of adsorbates and that the interfacial charge transfer is minimal for CHO and CO intermediates. In addition, CHO, a key intermediate to form CO, adsorbs at the oxygen vacancy through the oxygen atom, leading to low stability due to the incomplete valence saturation of the carbon atom. This weak electronic interaction and instability effectively inhibit CHO formation and, consequently, CO formation. These insights provide valuable guidance for the development of efficient and CO-tolerant catalysts for methanol oxidation.

Ho, Thy [University of Oklahoma, Norman, OK (Unite↗
NASA NTRS1975

Friction and wear of metals in contact with pyrolytic graphite

Sliding friction experiments were conducted with gold, iron, and tantalum single crystals sliding on prismatic and basal orientations of pyrolytic graphite in various environments, including vacuum, oxygen, water vapor, nitrogen, and hydrogen bromide. Surfaces were examined in the clean state and with various adsorbates present on the graphite surfaces. Auger and LEED spectroscopy, SEM, and EDXA were used to characterize the graphite surfaces. Results indicate that the prismatic and basal orientations do not contain nor do they chemisorb oxygen, water vapor, acetylene, or hydrogen bromide. All three metals exhibited higher friction on the prismatic than on the basal orientation and these metals transferred to the atomically clean prismatic orientation of pyrolytic graphite. No metal transfer to the graphite was observed in the presence of adsorbates at 760 torr. Ion bombardment of the graphite surface with nitrogen ions resulted in the adherence of nitrogen to the surface.

Buckley, D. H.↗
NASA NTRS1995

The Long Duration Exposure Facility (LDEF) annotated bibliography

A major objective of the Space Act of 1958 which led to the establishment of the National Aeronautics and Space Administration (NASA) was the dissemination of science and technology. Today, under NASA administrator Daniel Goldin and the White House, there is a reemphasis on the dissemination and transfer of NASA science and technology to U.S. industry: both aerospace and non aerospace. The goal of this transfer of science and technology is to aid U.S. industries, making them more competitive in the global economy. After 69 months in space, LDEF provided new and important information on the space environment and how this hostile environment impacts spacecraft materials and systems. The space environment investigated by the LDEF researchers included: ionizing radiation, ultraviolet radiation, meteoroid and debris, atomic oxygen, thermal cycling, vacuum, microgravity, induced contamination and various synergistic effects. The materials used as part of LDEF and its experiments include polymers, metals, glass, paints and coatings. Fiber optic, mechanical, electrical, and optical systems were also used on LDEF. As part of the effort to disseminate and transfer LDEF science and technology, an annotated bibliographic database is being developed. This bibliography will be available electronically, as well as in hard copy. All LDEF domestic and foreign publications in the open literature, including scientific journals, the NASA LDEF Symposia volumes, books, technical reports and unrestricted contractor reports will be included in this database. The hard copy, as well as the electronic database, will be categorized by section in the scientific and technical discipline.

Levine, Arlene S.↗
NASA NTRS1984

Atomic beam system for laboratory simulation of upper atmosphere oxygen atom impact on STS surfaces

An atomic beam apparatus capable of producing a collimated beam of O atoms or other atmospheric species at the STS impact velocity of 8 km/s is described. A conventional ion beam charge transfer neutralization approach was adopted to produce the projectile beam. The prime considerations favoring this approach are: the ability to vary the velocity of the impacting species at will over a wide range on either side of the optimum required value of 8 km/s; and sample irradiation can be made with species other than O-atoms, such as O2, N, or N2.

Mahadevan, P.↗
NASA NTRS1999

Propulsive Small Expendable Deployer System (ProSEDS) Experiment

ProSEDS is a secondary (i.e. piggyback) payload on a Delta-11 GPS 8 mission scheduled for launch in August 2000. It will test the feasibility of generating generate electrodynamic thrust without propellant using a 5 kilometer conducting wire (tether). The ProSEDS obtains thrust as the tether cuts across the magnetic field, a voltage is induced across the wire. Electrons are attracted to the positively based far end of the wire. Electrons flow downward through the conductive tether. Earth's magnetic field exerts a drag force on the current in the tether segments, that is mechanically transferred via the wire to the stage. The primary objective for the ProSEDs mission is to demonstrate that a significant, measurable electrodynamic thrust through a tether in space. The primary mission will last one day, as the primary battery assures at least three orbits of data will be collected, the remaining power will be provided by the secondary battery, which uses tether generated power to recharge. The extended mission begins using the power provided through the tether, and wil terminate when a system ceases to function; (i.e., either degradation of the tether,through Atomic Oxygen contact, a micrometeoroid or other debris impact, or another malfunction.) The technology has many potential applications. Amongst the applications, which are reviewed in detail, are: (1) satellite deorbit, (2) reboost of the International Space Station, (3) propellantless reusable Orbit Transfer Vehicles, (4) Propulsion and power generation for future Jovian missions.

Johnson, Les↗
DOE OSTI2025

Can the Hock Process Be Used to Produce Phenol from Polystyrene?

Polystyrene (PS) is a widely used thermoplastic polymer, but its very low recycling rate has motivated consideration of chemical conversion strategies to convert waste PS into value-added products. Oxidation methods have been widely studied, but they typically generate benzoic acid, a product with a relatively low market demand. Phenol is a higher volume chemical that would be an appealing target, but no methods currently exist for the conversion of PS into phenol. The repeat unit in PS closely resembles cumene, the primary feedstock used to produce phenol through the Hock process. Here, we investigate prospects for adapting the Hock process to PS, generating hydroperoxides through the autoxidation of benzylic C–H bonds followed by the acid-promoted rearrangement of the hydroperoxides to afford phenol and a partially oxygenated polymer. Experimental and computational studies of dimeric and trimeric PS model compounds show that neighboring phenyl rings impose conformational constraints that raise the barrier to hydrogen-atom transfer from the tertiary benzylic C–H bond. These effects are also evident with PS and contribute to lower yields of phenol when PS is subjected to Hock process conditions. Furthermore, these results provide valuable insights that have important implications for other efforts that seek to adapt small-molecule reactivity to polymeric feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Orienting Superconductive Crystals For High Current Density

Proposed technique for controlled distortion of crystal grains in newly discoverd superconductor YBa2Cu3O7-x increases current-carrying capacity. Helps to ensure grains in this and other anisotropic materials all oriented in same direction so charge carriers transferred readily from one grain to another. Specimen of YBa2Cu3O7-x heated in oxygen atmosphere compressed in one direction as slowly cooled below transition temperature. Under these conditions, oxygen atoms tend to rearrange so as to relieve stress created by compression.

Shlichta, Paul J.↗
NASA NTRS1973

Drag coefficients for spheres in free molecular flow in O at satellite velocities

The drag coefficients for the Echo 1 and Explorer 24 spherical surfaces in an O environment were experimentally determined over an energy range of 4 to 200 eV. The experiment was performed by generating a beam of atomic oxygen ions of the proper energy, neutralizing a portion of the beam, and then allowing only the neutral O particles to strike a very sensitive torsion balance. The momentum transferred to the surface was determined from the deflection of the torsion balance. At the lower energies, the more intense ion beam had to be used instead of the neutral beam. The drag coefficients are found to be slightly greater than 2 at energies corresponding to satellite velocities.

Boring, J. W.↗
DOE OSTI2025

Driving Electron Transfer in Photosystem I Using Far-Red Light: Overall Perspectives

Photosystem I (PSI) is a photosynthetic protein–pigment complex that, upon photoexcitation, transfers electrons to ferredoxin, facilitating the production of NADPH. Isolated PSI reaction centers (RCs) have also been used in hybrid systems to reduce protons and produce ‘biohydrogen’. This review article examines how various cyanobacteria with similar photosynthetic machinery utilize different wavelengths of light to execute photosynthetic electron transport through PSI. Key factors, such as, the structure of the electron transfer cofactors, the protein environment surrounding the primary donor pigments and hydrogen-bonding interactions with the surrounding protein matrix are analyzed to understand their roles in maintaining efficient electron transfer when it is driven using photons of different energies. We compare PSI complexes with known atomic structures from four species of cyanobacteria, Thermosynechococcus elongatus, Acaryochloris marina, Halomicronema hongdechloris, and Fischerella thermalis. T. elongatus is typical of most oxygenic photosynthetic organisms in that it requires visible light and uses only chlorophyll a (Chl a ) in PSI. In contrast, H. hongdechloris and F. thermalis are photoacclimating species capable of producing Chl f and Chl d that use red light when little visible light is available. A. marina , on the other hand, is adapted to red light conditions and consistently utilizes Chl d as its primary photosynthetic pigment, maintaining a stable pigment composition. Here, we explore the structural and functional differences between the PSI RCs of these organisms and the impact of these differences on electron transport. The structural differences in the cofactors influence both the absorption wavelengths of the cofactors and the energy levels of the intermediate states of electron transfer. An analysis of the surrounding protein shows how it has been adapted and underscores the interplay between the pigment structure, protein environment, and hydrogen bonding networks in tuning the efficiency and adaptability of photosynthetic mechanisms across different species of cyanobacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Supported-Single Nickel Atom Catalysts for the Methanation of Carbon Dioxide

Synthesis of twenty-seven bimetallic catalysts consisting of nickel and one of nine different dopants (B, Co, Cu, Fe, Mg, Mn, Sn, V, and Zn) supported on three different metal oxides (Al 2 O 3 , CeO 2 , and SiO 2 ) is carried out via organometallic grafting. The catalysts are evaluated for their activity and selectivity for the CO 2 methanation reaction at a feed ratio of H 2 /CO 2 of 4 at 300 °C in a high-throughput flow reactor system. After in situ pre-activation (500 °C in H 2 ), Ni/Co/CeO 2 exhibited high conversion (84.3%) and selectivity for methane (99.6%). Ni/Co/CeO 2 was characterized by high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction, H 2 -temperature-programmed reduction (H 2 -TPR), and CO 2 -temperature-programmed desorption (CO 2 -TPD). HRTEM showed the presence of single Ni and Co atoms on ceria after pre-reduction at 500 °C and after the methanation reaction at 300 °C for 15 h. XPS determined that the strong interaction between Ni, Co, and ceria increased after the reduction, leading to a charge transfer between Ni and Ce that created oxygen vacancies in ceria. Nickel was found to be Ni 2+ in the as-prepared material and was partially reduced in the presence of cobalt and after the activation in H 2 at 500 °C. The DFT results show that both nickel and cerium exhibit lower Bader charges in the Ni/Co/CeO 2 system, confirming that the presence of cobalt enhances the reduction of both Ni and Ce through electronic interactions. This indicates that single cationic Ni atoms are highly effective for the methanation reaction. In conclusion, the organometallic grafting technique is found to be efficient for synthesizing catalysts with highly homogeneous dispersed species at low metal loadings (0.16 wt % Ni–0.15 wt % Co), which leads to high turnover frequency (up to 248.7 h –1 ) and durability for methanation.

CO2 conversion↗