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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Outer Radiation Belt Flux and Phase Space Density Response to Sheath Regions: Van Allen Probes and GPS Observations

Turbulent and compressed sheath regions preceding interplanetary coronal mass ejections strongly impact electron dynamics in the outer radiation belt. Changes in electron flux can occur on timescales of tens of minutes, which are unlikely to be captured by a two-satellite mission. The recently released Global Positioning System (GPS) data set generally has shorter revisit times (at L ~ 4–8) owing to the large number of satellites in the constellation equipped with energetic particle detectors. Investigating electron fluxes at energies from 140 keV to 4 MeV and sheaths observed in 2012–2018, we show that the flux response to sheaths on a timescale of 6 hr, previously reported from Van Allen Probes (RBSP) data, is reproduced by GPS measurements. Furthermore, GPS data enables derivation of the response on a timescale of 30 min, which further confirms that the energy and L-shell dependent changes in electron flux are associated with the impact of the sheath. Sheath-driven loss is underestimated over longer timescales as the electrons recover during the ejecta. We additionally show the response of electron phase space density (PSD), which is a key quantity in identifying non-adiabatic loss from the system and electron energization through wave-particle interactions. The PSD response is calculated from both RBSP and GPS data for the 6 hr timescale, as well as from GPS data for the 30 min timescale. The response is divided based on the geoeffectiveness of the sheaths revealing that electrons are effectively accelerated only during geoeffective sheaths, while loss commonly occurs during all sheaths.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2019

De novo design of symmetric ferredoxins that shuttle electrons in vivo

A symmetric origin for bacterial ferredoxins was first proposed over 50 y ago, yet, to date, no functional symmetric molecule has been constructed. It is hypothesized that extant proteins have drifted from their symmetric roots via gene duplication followed by mutations. Phylogenetic analyses of extant ferredoxins support the independent evolution of N- and C-terminal sequences, thereby allowing consensus-based design of symmetric 4Fe-4S molecules. All designs bind two [4Fe-4S] clusters and exhibit strongly reducing midpoint potentials ranging from −405 to −515 mV. One of these constructs efficiently shuttles electrons through a designed metabolic pathway in Escherichia coli. These finding establish that ferredoxins consisting of a symmetric core can be used as a platform to design novel electron transfer carriers for in vivo applications. Outer-shell asymmetry increases sequence space without compromising electron transfer functionality.

Andrew C. Mutter↗
DOE OSTI2020

Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell molecules can be generalized for studying radical–molecule interactions, they face challenges arising from the unique characteristics of the electronic structure of open-shell species. In this work, we introduce additional steps that are necessary for the proper treatment of radical–molecule interactions to our previously developed unrestricted Absolutely Localized Molecular Orbital (uALMO)-EDA based on density functional theory calculations. A “polarize-then-depolarize” (PtD) scheme is used to remove arbitrariness in the definition of the frozen wavefunction, rendering the ALMO-EDA results independent of the orientation of the unpaired electron obtained from isolated fragment calculations. The contribution of radical rehybridization to polarization energies is evaluated. It is also valuable to monitor the wavefunction stability of each intermediate state, as well as their associated spin density profiles, to ensure the EDA results correspond to a desired electronic state. The examples suggest that this second generation uALMO-EDA is a useful tool for furthering one's understanding of both energetic and property changes associated with radical–molecule interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states

This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.

Bauman, Nicholas P.↗
NASA NTRS1963

The spacecraft structure and thermal design considerations

This paper covers the general structural and thermal design considerations of the Telstar satellite. The basic objectives were to maintain the electronic components in a near room temperature environment and to protect the electronics packge from high-frequency vibration excitation. These objectives were realized by dividing satellite into two lumped masses, the shell and the centrally located electronics package, and by utilizing nylon lacing for support of the electronics package. The package was provided with an active temperature control, regulating radiative heat flow between the skin and the package. Results of on-the-ground experimental evaluation and of telemetry data are given.

STRUCTURAL DESIGN↗
NASA NTRS1998

Robust Real-Time Wide-Area Differential GPS Navigation

The present invention provides a method and a device for providing superior differential GPS positioning data. The system includes a group of GPS receiving ground stations covering a wide area of the Earth's surface. Unlike other differential GPS systems wherein the known position of each ground station is used to geometrically compute an ephemeris for each GPS satellite. the present system utilizes real-time computation of satellite orbits based on GPS data received from fixed ground stations through a Kalman-type filter/smoother whose output adjusts a real-time orbital model. ne orbital model produces and outputs orbital corrections allowing satellite ephemerides to be known with considerable greater accuracy than from die GPS system broadcasts. The modeled orbits are propagated ahead in time and differenced with actual pseudorange data to compute clock offsets at rapid intervals to compensate for SA clock dither. The orbital and dock calculations are based on dual frequency GPS data which allow computation of estimated signal delay at each ionospheric point. These delay data are used in real-time to construct and update an ionospheric shell map of total electron content which is output as part of the orbital correction data. thereby allowing single frequency users to estimate ionospheric delay with an accuracy approaching that of dual frequency users.

Yunck, Thomas P.↗
NASA NTRS2002

Self-Consistent Magnetosphere-Ionosphere Coupling: Theoretical Studies

A self-consistent ring current (RC) model has been developed that couples electron and ion magnetospheric dynamics with the calculation of the electric field. Two new features were taken into account in order to close the self-consistent magnetosphere- ionosphere coupling loop. First, in addition to the RC ions, we solve an electron kinetic equation in our model. Second, using the relation of Galand and Richmond [2001], we calculate the height integrated ionospheric conductances as a function of the precipitated high energy magnetospheric electrons and ions that are produced by our code. To validate the results of our model we simulate the magnetic storm of May 2, 1986, a storm that has has been comprehensively studied, and compare our results with different theoretical approaches. The self-consistent inclusion of the hot electrons and, their effect on the conductance results in deeper penetration of the magnetospheric electric field. In addition, a slight westward rotation of the potential pattern (compared to previous self-consistent results) is evident in the inner magnetosphere. This changes the hot plasma distribution, especially by allowing increased access of plasma sheet ions and electrons to low L shells.

Khazanov, G. V.↗
NASA NTRS2002

Self-Consistent Magnetosphere-Ionosphere Coupling

A self-consistent ring current (RC) model has been developed that couples electron and ion magnetospheric dynamics with the calculation of the electric field. Two new features were taken into account in order to close the self-consistent magnetosphere-ionosphere coupling loop. First, in addition to the RC ions, we have solved an electron kinetic equation in our model. Second, using the relation of Galand and Richmond, we have calculated the height integrated ionospheric conductances as a function of the precipitated high energy magnetospheric electrons and ions that are produced by our model. To validate the results of our model we simulate the magnetic storm of May 2, 1986, a storm that has been comprehensively studied by Fok et al., and have compared our results with different theoretical approaches. The self-consistent inclusion of the hot electrons and their effect on the conductance results in deeper penetration of the magnetospheric electric field. In addition, a slight westward rotation of the potential pattern (compared to previous self-consistent results) is evident in the inner magnetosphere. These effects change the hot plasma distribution, especially by allowing increased access of plasma sheet ions and electrons to low L shells.

Six, N. Frank↗
NASA NTRS2005

Improved Simulations of Astrophysical Plasmas: Computation of New Atomic Data

Our research program is designed to carry out state-of-the-art atomic physics calculations crucial to advancing our understanding of fundamental astrophysical problems. We redress the present inadequacies in the atomic data base along two important areas: dielectronic recombination and inner-shell photoionization and multiple electron ejection/Auger fluorescence therefrom. All of these data are disseminated to the astrophysical community in the proper format for implementation in spectral simulation code.

Gorczyca, Thomas W.↗
NASA NTRS2005

Surface charging and x-ray emission from insulator surfaces induced by collisions with highly charged ions : relevance to cometary and planetary sp

Characteristic X-ray emission lines are detected from simulants of comet surfaces as they undergo collisions with highly charged ions (HCIs). The HCI projectiles are O+2-O+7. Ion energies are varied in the range (2-7)q keV, where q is the ion charge state. The targets are the insulator minerals olivine, augite, and quartz. It is found that the emission of characteristic K-L, K-M X-rays appears to proceed during positive charging of the surface by the HCI beam. When one uses low-energy, flood-gun electrons to neutralize the surface charge, the X-ray emission is eliminated or greatly reduced, depending on the flood-gun current. Acceleration of background electrons onto the charged surface results in excitation of elemental transitions, including the K-L2 and K-L3 target X-ray emission lines of Mg and Si located spectroscopically at 1253.6 and 1739.4 eV, respectively. Also observed are emission lines from O, Na, Ca, Al, and Fe atoms in the target and charge-exchange lines via surface extraction of electrons by the O+q electric field. Good agreement is found in the ratio of the measured X-ray yields for Mg and Si relative to the ratio of their electron-impact K-shell ionization cross sections. The present study may serve as a guide to astronomers as to specific observing X-ray energies indicative of solar/stellar wind or magnetospheric ion interactions with a comet, planetary surface, or circumstellar dust.

comets↗
NASA NTRS2009

The Lunar Regolith as a Remote Sensing Target for the Lunar Reconnaissance Orbiter (LRO)

Of the 6 instruments and one technology demonstration aboard the LRO, only CRaTER does not measure some kind of interaction of particles with the lunar regolith. LEND detects neutron fluence that contains information about the number density of protons in the upper regolith. To infer the presence of protons, the PI must assume a model that characterizes the surface as a collection of atoms. Thus, LEND does not sense the regolith as a structure. LROC, LOLA, and LAMP sense reflected photons whose wavelength is much shorter than the median particle size in the regolith. The photons interact with electrons, either in atomic shells or in chemical bonds. These interactions occur within a nanometer or so of the surface of a particle. Thus, the particles are macroscopic objects and models of the reflection process invoke ray-tracing optics. DIVINER senses photons that have been emitted by surface particles through thermal phonon processes. The wavelengths detected by the instrument are of the same order as the median particle size, and the photons contain information on particle dimensions as well as the molecular bonds in the constituent compounds. The Mini-RF synthetic aperture radar generates and detects photons of a few centimeters wavelength that interact with the regolith as a dielectric, the dielectric properties of the particulate component being described through effective medium theory. However, the interaction with rocks (macroscopic objects of interest to geologists) can be characterized using Fresnel or Mie models of electromagnetic properties.

Mendell, Wendell W.↗
DOE OSTI2020

High-resolution infrared spectroscopy of jet cooled CH 2 Br radicals: The symmetric CH stretch manifold and absence of nuclear spin cooling

Direct laser absorption of a slit supersonic discharge expansion provides the first high-resolution spectroscopic results on the symmetric CH stretch excitation (ν 1 ) of the bromomethyl (CH 2 Br) radical in the ground electronic state. Narrowband (<1 MHz) mid-infrared radiation is produced by difference-frequency generation of two visible laser beams, with the open shell halohydrocarbon radical generated by electron dissociative attachment of CH 2 Br 2 in a discharge and rapidly cooled to T rot = 18 ± 1 K in the subsequent slit-jet supersonic expansion. A rovibrational structure in the radical spectrum is fully resolved, as well as additional splittings due to spin-rotation effects and 79 Br/ 81 Br isotopologues in natural abundance. Spectroscopic constants and band origins are determined by fitting the transition frequencies to a non-rigid Watson Hamiltonian, yielding results consistent with a vibrationally averaged planar radical and an unpaired electron in the out-of-plane p π orbital. Additionally, extensive satellite band structure from a vibrational hot band is observed and analyzed. The hot band data is compared to CFOUR/VPT2 (CCSD(T)cc-pVQZ) ab initio anharmonic predictions of the vibration rotation alpha matrix, which permits unambiguous assignment to CH 2 symmetric-stretch excitation built on the singly excited CH 2 out-of-plane bending mode (ν 1 + ν 4 ← ν 4 ). Longitudinal cooling of the Doppler width in the slit-jet expansion geometry also reveals partially resolved hyperfine structure on transitions out of the lowest angular momentum states in excellent agreement with predictions based on microwave studies. High level ab initio MOLPRO calculations [CCSD(T)-f12b/VnZ-f12 (n = 3, 4, CBS)] are also performed with explicitly correlated f12 electron methods for the out-of-plane CH 2 bending mode over the halogen series CH 2 X (X = F, Cl, Br, I), which clearly reveals a non-planar geometry for X = F (with a ΔE ≈ 0.3 kcal/mol barrier) and yet planar equilibrium geometries for X = Cl, Br, and I. Finally, a detailed Boltzmann analysis of the transition intensities provides support for negligible collisional equilibration of the entangled H atom nuclear spin states on the few hundred microsecond time scale and high collision densities of a slit supersonic expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enhancing the activity of Pd ensembles on graphene by manipulating coordination environment

Atomic dispersion of metal catalysts on a substrate accounts for the increased atomic efficiency of single-atom catalysts (SACs) in various catalytic schemes compared to the nanoparticle counterparts. However, lacking neighboring metal sites has been shown to deteriorate the catalytic performance of SACs in a few industrially important reactions, such as dehalogenation, CO oxidation, and hydrogenation. Metal ensemble catalysts (M n ), an extended concept to SACs, have emerged as a promising alternative to overcome such limitation. Inspired by the fact that the performance of fully isolated SACs can be enhanced by tailoring their coordination environment (CE), we here evaluate whether the CE of M n can also be manipulated in order to enhance their catalytic activity. We synthesized a set of Pd ensembles (Pd n ) on doped graphene supports (Pd n /X-graphene where X = O, S, B, and N). We found that introducing S and N onto oxidized graphene modifies the first shell of Pd n converting Pd–O to Pd–S and Pd–N, respectively. Also, we further found that the B dopant significantly affected the electronic structure of Pd n by serving as an electron donor in the second shell. We examined the performance of Pd n /X-graphene toward selective reductive catalysis, such as bromate reduction, brominated organic hydrogenation, and aqueous-phase CO 2 reduction. We observed that Pd n /N-graphene exhibited superior performance by lowering the activation energy of the rate-limiting step, i.e., H 2 dissociation into atomic hydrogen. The results collectively suggest controlling the CE of SACs in an ensemble configuration is a viable strategy to optimize and enhance their catalytic performance.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Atomic electron excitation probabilities during orbital electron capture by the nucleus

Approximate probabilities of electron excitation (shakeup/shakeoff) from various atomic states during nuclear ns electron capture have been calculated in the sudden approximation, using Hartree-Fock wave functions. Total excitation probabilities are much lower than during inner-shell ionization by photons or electrons, and ns states are more likely to be excited than np states. This latter result is borne out by K-alpha X-ray satellite spectra.

Crasemann, B.↗
DOE OSTI2026

Kondo effect in ferromagnetic quantum critical CeRh 6 ⁢Ge 4

The mechanism of a pressure-induced quantum critical point in the heavy fermion ferromagnet CeRh 6 ⁢Ge 4 has attracted interest, as ferromagnetic quantum criticality in a clean itinerant Ce compound is typically avoided. The localized versus itinerant character of the 4⁢𝑓 electrons is a key aspect for understanding this behavior. We investigated the electronic structure of the 4⁢𝑓 shell in CeRh 6 ⁢Ge 4 using core-level photoelectron and x-ray absorption spectroscopy, demonstrating the hybridization of Ce 4⁢𝑓 with the conduction electrons. Linearly polarized x-ray absorption reveals a temperature-dependent linear dichroism consistent with the crystal-electric-field sequence as inferred from the static susceptibility. This dichroism cannot be described by an ionic full-multiplet model alone, but is reproduced by including the Kondo effect within a single-impurity Anderson model in the noncrossing approximation. The Kondo effect mixes higher-lying crystal-field states into a resulting multiorbital ground state with 4⁢𝑓 occupancy, 𝑛 𝑓 ∼ 0.9. Deviations at low temperatures between the measured linear dichroism and calculated dichroism suggest an orbital-dependent Kondo effect. A scenario in which there is a multiorbital ground state and orbital-dependent Kondo hybridization should be a starting point for a model of pressure-induced criticality in CeRh 6 ⁢Ge 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2001

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

Partridge, Harry↗
DOE OSTI2021

Confined Ni-In intermetallic alloy nanocatalyst with excellent coking resistance for methane dry reforming

Carbon dioxide and methane are two main greenhouse gases which are contributed to serious global warming. Fortunately, dry reforming of methane (DRM), a very important reaction developed decades ago, can convert these two major greenhouse gases into value-added syngas or hydrogen. The main problem retarding its industrialization is the seriously coking formation upon the nickel-based catalysts. Herein, a series of confined indium-nickel (In-Ni) intermetallic alloy nanocatalysts (In x Ni@SiO 2 ) have been prepared and displayed superior coking resistance for DRM reaction. The sample containing 0.5 wt.% of In loading (In 0.5 Ni@SiO 2 ) shows the best balance of carbon deposition resistance and DRM reactivity even after 430 h long term stability test. The boosted carbon resistance can be ascribed to the confinement of core–shell structure and to the transfer of electrons from Indium to Nickel in In-Ni intermetallic alloys due to the smaller electronegativity of In. Additionally, both the silica shell and the increase of electron cloud density on metallic Ni can weaken the ability of Ni to activate C–H bond and decrease the deep cracking process of methane. The reaction over the confined InNi intermetallic alloy nanocatalyst was conformed to the Langmuir-Hinshelwood (L-H) mechanism revealed by in situ diffuse reflectance infrared Fourier transform spectroscopy (in-situ DRIFTS). This work provides a guidance to design high performance coking resistance catalysts for methane dry reforming to efficiently utilize these two main greenhouse gases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗