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At least 73 records · Page 4

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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 OSTI2024

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗

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↗

NASA NTRS2001

System Report for the Optical Properties Monitor (OPM) Experiment

This systems report describes how the Optical Properties Monitor (OPM) experiment was developed. Pertinent design parameters are discussed, along with mission information and system requirements to successfully complete the mission. Environmental testing was performed on the OPM to certify it for spaceflight. This testing included vibration, thermal vacuum, electromagnetic interference and conductance, and toxicity tests. Instrument and monitor subsystem performances, including the reflectometer, vacuum ultraviolet, total integrated scatter, atomic oxygen monitor, irradiance monitor, and molecular contamination monitor during the mission are discussed. The OPM experiment was launched aboard the Space Shuttle on mission STS-81 in January 1997 and transferred to the Mir space station. An extravehicular activity (EVA) was performed in April 1997 to attach the OPM experiment to the outside of the Mir/Shuttle Docking Module for space environment exposure. The OPM conducted in situ measurements of a number of material samples. These data may be found in the OPM Science Report. OPM was retrieved during an EVA in January 1998 and was returned to Earth on board the Space Shuttle on mission STS-89.

Hummer, L.↗

NASA NTRS1989

Thermal-energy reactions of O2(2+) ions with O2, N2, CO2, NO, and Ne

The paper presents results of drift-tube mass-spectrometer studies of the reactivity of doubly charged molecular oxygen ions with several molecules and neon atoms. Thermal-energ rate coefficients for the reactions with the molecular reactants were found to be large, close to the limiting Langevin rates. Charge transfer with neon atoms was observed, but the measured rate coefficient was only a small fraction of the Langevin rate. It is concluded that the measured rate constants for the reactions considereed refer to vibrationally excited ions.

Chatterjee, B. K.↗

NASA NTRS2016

Atmospheric Mining in the Outer Solar System: Outer Planet Orbital Transfer and Lander Analyses

High energy propellants for human lunar missions are analyzed, focusing on very advanced ozone and atomic hydrogen. One of the most advanced launch vehicle propulsion systems, such as the Space Shuttle Main Engine (SSME), used hydrogen and oxygen and had a delivered specific impulse of 453 seconds. In the early days of the space program, other propellants (or so called metapropellants) were suggested, including atomic hydrogen and liquid ozone. Theoretical and experimental studies of atomic hydrogen and ozone were conducted beginning in the late 1940s. This propellant research may have provided screenwriters with the idea of an atomic hydrogen-ozone rocket engine in the 1950 movie, Rocketship X-M. This paper presents analyses showing that an atomic hydrogen-ozone rocket engine could produce a specific impulse over a wide range of specific impulse values reaching as high as 1,600 seconds. A series of single stage and multistage rocket vehicle analyses were conducted to find the minimum specific impulse needed to conduct high energy round trip lunar missions.

lunar mission design↗

NASA NTRS1989

The ultraviolet spectrum of a dayside aurora - 530-1500 A

Observations by rocket-borne spectrometers of the high-latitude dayside aurora above Cape Perry, N.W.T. are reported. UV spectra of optical emissions produced by ambient precipitating particles are obtained in the 530-1500 A region, over a range of spectrometer line-of-sight orientations, from 100 km to the rocket apogee of 452 km. The spectrum below 1500 A is dominated by transitions from neutral and singly ionized atomic oxygen. N I, N II, and N2 emissions, which are prominent in day airglow and nighttime auroral spectra measured by the same instrumentation, are very weak, indicating energy from the dayside auroral particles is transferred to the atmosphere above most of the N2. Relative line strengths of O I and O II transitions in the high-latitude dayside aurora differ in comparison with either airglow or nighttime auroral observations.

Gentieu, E. P.↗

NASA NTRS1993

Collision cross sections and diffusion parameters for H and D in atomic oxygen

Modeling the behavior of H and D in planetary exospheres requires detailed knowledge of the differential scattering cross sections for all of the important neutral-neutral and ion-neutral collision processes affecting these species over their entire ranges of interaction energies. In the upper atmospheres of Earth, Venus, and other planets as well, the interactions of H and D with atomic oxygen determine the rates of diffusion of escaping hydrogen isotopes through the thermosphere, the velocity distributions of exospheric atoms that encounter the upper thermosphere, the lifetimes of exospheric orbiters with periapsides near the exobase, and the transfer of momentum in collisions with hot O. The nature of H-O and D-O collisions and the derivation of a data base consisting of phase shifts and the differential, total, and momentum transfer cross sections for these interactions in the energy range 0.001 - 10 eV are discussed. Coefficients of mutual diffusion and thermal diffusion factors are calculated for temperatures of planetary interest.

Hodges, R. R., Jr.↗

NASA NTRS1978

Artificially created holes in the ionosphere

The artificial creation of ionospheric holes by the release of highly reactive molecules into the F region is investigated. Through ion-atom interchange or charge transfer reactions, H2 or H2O reacts with O(+) to form OH(+) or H2O(+), respectively, which subsequently dissociatively recombines with electrons at a very rapid rate. The diffusion of H2 is also modified by chemical loss to the ambient atomic oxygen atmosphere. The limited spatial and temporal extent of the hole-making process allows several approximations to be made which permit three-dimensional analytic solutions of the continuity equations for the released particles, the O(+) and e(-) densities, and the intermediary molecular ions. A versatile formalism is developed whereby the hole-making capability of virtually any spatial-temporal configuration of released particles can be determined by convolving a set of destruction operators which can be viewed as Green's functions for the problem. As a specific application of the techniques developed, the modification of a winter nighttime ionosphere is described by simulating the release of 1000 kg of water vapor near a height of 300 km.

Mendillo, M.↗

NASA NTRS1992

Neutralizer and sample chamber for the Atomic Oxygen Simulation System (AOSS)

A neutralizer system capable of converting a beam of oxygen ions (O(+) or O2(+)) into a beam of low-energy neutral oxygen atoms (O) was developed. The neutralizer system is to be designed to be compatible with the Atomic Oxygen Simulation System (AOSS) located in the Physical Science Branch of MSFC. The Center for Molecular and Atomic Studies at Surfaces (CMASS) at Vanderbilt University has met these objectives by developing a system that neutralizes the ions through electron transfer during a grazing-incidence reflection of an ion beam from a smooth nickel surface. The purpose is to describe the system, provide schematic representations of the system, and to discuss the use of the system in relation to the AOSS at the Physical Science Branch of MSFC.

Albridge, Royal G.↗

NASA NTRS1978

Auroral excitation of optical emissions of atomic and molecular oxygen

The O I 'green line' (1S-1D) at 5577 A and the O2 (0,0) atmosphere band at 7620 A were measured in a steady IBC II(plus) aurora simultaneously with N2 emissions and the auroral electron flux. An empirical model based on these rocket measurements shows that the principal excitation source of O2(b 1 Sigma g plus) is energy transfer from O(1D), with direct electron impact of O2 contributing less than 5 percent. While the altitude profile of the green line emission resembles that which would be produced by electron impact excitation of O2, a dissociative excitation cross section of 10 to the minus 16th power is required for this interpretation. None of the other known O(1S) excitation mechanisms are thought capable of producing the observed emission rate.

Feldman, P. D.↗

NASA NTRS1986

Vibrational excitation in O2(B1Sigma g+)

Excitation processes for O2(b1Sigma g+) in aurorae, in the nightglow, and in laboratory sources are discussed. It is shown that the observed vibrational distribution in aurorae is consistent with the O2(+) + NO charge-transfer mechanism. Arguments are presented for the case the quenching of O2(b) in vibrational levels above v-prime = 1 is rapid, and that therefore the auroral source is much larger than previously supposed. It is suggested that oxygen atoms are an efficient quencher for O2(b) levels above v-prime = 1.

Slanger, Tom G.↗

DOE OSTI2025

Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO 2 and LiAl 5 O 8

Lithium aluminate ceramics, LiAlO 2 and LiAl 5 O 8 , show promise in nuclear environments due to their excellent radiation tolerance. Molecular dynamics simulations investigate grain boundaries (GB) and their role in defect evolution. Results reveal that GBs act as efficient defect sinks, with Li and Al atoms exhibiting distinct behaviors during displacement cascades. Tritium migration in LiAlO 2 is also studied, showing rapid diffusion and stable configurations with oxygen, corroborated by ab initio simulations from the literature. The calculated tritium diffusion coefficient of 1.33 × 10 - ¹⁴ m²/s aligns with the literature, validating the model. LiAl 5 O 8 demonstrates superior defect healing compared to LiAlO 2 , attributed to enhanced atomic transfer between grains and GBs. These findings reveal key insights into defect dynamics, providing essential insights for their application in tritium-producing burnable absorber rods (TPBARs).

36 MATERIALS SCIENCE↗

NASA NTRS1982

Surface chemistry, friction and wear of Ni-Zn and Mn-Zn ferrites in contact with metals

X-ray photoelectron and Auger electron spectroscopy analysis were used in sliding friction experiments. These experiments were conducted with hot-pressed polycrystalline Ni-Zn and Mn-Zn ferrites, and single-crystal Mn-Zn ferrite in contact with various transition metals at room temperature in both vacuum and argon. The results indicate that Ni2O3 and Fe3O4 were present on the Ni-Zn ferrite surface in addition to the nominal bulk constituents, while MnO2 and Fe3O4 were present on the Mn-Zn ferrite surface in addition to the nominal bulk constituents. The coefficients of friction for the ferrites in contact with metals were related to the relative chemical activity of these metals. The more active the metal, the higher is the coefficient of friction. The coefficients of friction for the ferrites were correlated with the free energy of formation of the lowest metal oxide. The interfacial bond can be regarded as a chemical bond between the metal atoms and the oxygen anions in the ferrite surfaces. The adsorption of oxygen on clean metal and ferrite does strengthen the metal-ferrite contact and increase the friction. The ferrites exhibit local cracking and fracture with sliding under adhesive conditions. All the metals transferred to he surfaces of the ferrites in sliding.

Miyoshi, K.↗

NASA NTRS1983

Surface chemistry, friction, and wear of Ni-Zn and Mn-Zn ferrites in contact with metals

Miyoshi, K.↗

DOE OSTI2024

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering

Proton-transfer processes build the foundation of many chemical processes. In Excited State Intramolecular Proton Transfer (ESIPT) processes the proton transfer process is impulsively started through light. Here, in this study, we explore the changes in coupled atomic and electronic motions during and following ESIPT through computational time-resolved Resonant Inelastic X-ray Scattering (trRIXS). Excited-state Ab Initio Molecular Dynamics (AIMD) simulations combined with Time-Dependent Density Functional Theory (TDDFT) calculations were performed for 10-hydroxybenzo[h]quinoline to obtain trRIXS signatures. RIXS at both the nitrogen and oxygen K-edges were computed to resolve the dynamics electronic structure from both the proton donor and acceptor perspective. The results show how RIXS can reveal the local electronic structure, the coupling between different electronic states and how electronic structure and coupling change during the proton transfer process. Additionally, we observe a strong correlation between spectral changes and structural changes during ESIPT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Mechanism of unassisted ion transport across membrane bilayers

To establish how charged species move from water to the nonpolar membrane interior and to determine the energetic and structural effects accompanying this process, we performed molecular dynamics simulations of the transport of Na+ and Cl- across a lipid bilayer located between two water lamellae. The total length of molecular dynamics trajectories generated for each ion was 10 ns. Our simulations demonstrate that permeation of ions into the membrane is accompanied by the formation of deep, asymmetric thinning defects in the bilayer, whereby polar lipid head groups and water penetrate the nonpolar membrane interior. Once the ion crosses the midplane of the bilayer the deformation "switches sides"; the initial defect slowly relaxes, and a defect forms in the outgoing side of the bilayer. As a result, the ion remains well solvated during the process; the total number of oxygen atoms from water and lipid head groups in the first solvation shell remains constant. A similar membrane deformation is formed when the ion is instantaneously inserted into the interior of the bilayer. The formation of defects considerably lowers the free energy barrier to transfer of the ion across the bilayer and, consequently, increases the permeabilities of the membrane to ions, compared to the rigid, planar structure, by approximately 14 orders of magnitude. Our results have implications for drug delivery using liposomes and peptide insertion into membranes.

NASA Discipline Exobiology↗