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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Development of Complexity Science and Technology Tools for NextGen Airspace Research and Applications

The objective of this research by NextGen AeroSciences, LLC is twofold: 1) to deliver an initial "toolbox" of algorithms, agent-based structures, and method descriptions for introducing trajectory agency as a methodology for simulating and analyzing airspace states, including bulk properties of large numbers of heterogeneous 4D aircraft trajectories in a test airspace -- while maintaining or increasing system safety; and 2) to use these tools in a test airspace to identify possible phase transition structure to predict when an airspace will approach the limits of its capacity. These 4D trajectories continuously replan their paths in the presence of noise and uncertainty while optimizing performance measures and performing conflict detection and resolution. In this approach, trajectories are represented as extended objects endowed with pseudopotential, maintaining time and fuel-efficient paths by bending just enough to accommodate separation while remaining inside of performance envelopes. This trajectory-centric approach differs from previous aircraft-centric distributed approaches to deconfliction. The results of this project are the following: 1) we delivered a toolbox of algorithms, agent-based structures and method descriptions as pseudocode; and 2) we corroborated the existence of phase transition structure in simulation with the addition of "early warning" detected prior to "full" airspace. This research suggests that airspace "fullness" can be anticipated and remedied before the airspace becomes unsafe.

Holmes, Bruce J.↗
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↗
NASA NTRS1981

Thermodynamic properties and phase transitions in CO2 molecular clusters

The thermodynamic properties of (CO2)N molecular aggregates of size N between 2 and 13 have been investigated. These crystallites exhibit well defined orientational order-disorder rotational transitions accompanied by a structural transition into a plastic crystallite phase. In addition, they exhibit melting and disassociation transitions. It is shown that the interpretation of experimental data, based upon dimer properties, depends crucially on these results. Equilibrium structures and orientations are also given.

Etters, R. D.↗
NASA NTRS1994

Morphology of the interstellar cooling lines detected by COBE

The Far-Infrared Absolute Spectrophotometer (FIRAS) on the COBE satellite has conducted an unbiased survey of the far-infrared emission from our Galaxy. The first results of this survey were reported by Wright et al. (1991). We report the results of new analyses of this spectral survey, which includes emission lines from 158 micrometer C(+), 122 and 205 micrometer N(+), 370 and 609 micrometer C(0), and CO J = 2 goes to 1 through J = 5 goes to 4. We report the morphological distribution along the Galactic plane (b = 0 deg) of the spectral line emission, and the high Galactic latitude intensities of the C(+) and 205 micrometer N(+) emission. In the Galactic plane the 205 micrometer line of N(+) generally follows the 158 micrometer C(+) line distribution, but the intensities scale as I(N(+) 205 micrometer) varies as I(C(+) 158 micrometer)(exp 1.5) toward the inner Galaxy. The high Galactic latitude intensity of the 158 micrometer fine-structure transition from C(+) is I(C(+) 158 micrometer) = (1.43 +/- 0.12) x 10(exp -6) csc (absolute value of b) ergs/sq cm s sr for absolute value of b greater than 15 deg, and it decreases more rapidly than the far-infrared intensity with increasing Galactic latitude. C(+) and neutral atomic hydrogen emission are closely correlated with a C(+) cooling rate of (2.65 +/- 0.15) x 10(exp -26) ergs/s. We conclude that this emission arises almost entirely from the cold neutral medium. The high Galactic latitude intensity of the 205 micrometer fine-structure transition from N(+) is I(N(+) 205 micrometer) = (4 +/- 1) x 10(exp -8) csc (absolute value of b) ergs/((sq cm)(s)(sr)) arising entirely from the warm ionized medium. We estimate the total ionizing photon rate in the Galaxy to be phi = 3.5 x 10(exp 53) ionizing photons per second, based on the 205 micrometer N(+) transition.

Bennett, C. L.↗
DOE OSTI2025

Magnetostriction and temperature dependent Gilbert damping in boron doped Fe 80 ⁢Ga 20 thin films

Magnetic thin films with strong magnetoelastic coupling and low Gilbert damping are key materials for many magnetoelectric devices. Here, we investigated the effects of boron doping concentration on magnetostriction and temperature dependent Gilbert damping in magnetron sputtered (Fe 80 ⁢Ga 20 ) 1−𝑥 ⁢B 𝑥 films. A crystalline to amorphous structural transition was observed for a boron content near 8% and coincided with a decrease in coercivity from 76 Oe to 3 Oe. A 10% doping concentration is optimal for achieving both large magnetostriction of 48.8 ppm and low Gilbert damping of 6×10 −3 . The temperature dependence of the damping shows an increase at low temperatures with a peak around 40 K, and we associate the relative increase Δ⁢𝛼/𝛼 RT with magnetoelastic contributions to the damping, which has a maximum of 55.7% at 8% boron. An increase in the inhomogeneous linewidth broadening was observed in the structural transition regime at about 8% boron concentration. Furthermore, this study suggests that incorporation of glass forming elements, in this case boron, into Fe 80 ⁢Ga 20 is a practical pathway for simultaneously achieving enhanced magnetoelastic coupling and reduced Gilbert damping.

Cryogenics↗
DOE OSTI2025

Single-crystalline orthorhombic GdAlGe as a rare-earth magnetic Dirac nodal-line metal

Crystal engineering is a method for discovering new quantum materials and phases, which may be achieved using external pressure or strain. Chemical pressure is unique in that it generates internal pressure perpetually to the lattice. As an example, GdAlSi from the rare-earth (𝑅) 𝑅⁢Al⁢𝑋 (𝑋=Si or Ge) family of Weyl semimetals is considered. Replacing Si with the larger isovalent element Ge creates sufficiently large chemical pressure to induce a structural transition from the tetragonal structure of GdAlSi, compatible with a Weyl semimetallic state, to an orthorhombic phase in GdAlGe, resulting in an inversion-symmetry-protected nodal-line metal. We find that GdAlGe hosts an antiferromagnetic ground state with two successive orderings, at 𝑇 N ⁢1=35K and 𝑇 N ⁢2=30K. In-plane isothermal magnetization shows a magnetic field induced metamagnetic transition at 6.2 T for 2 K. Furthermore, electron-hole compensation gives rise to a large magnetoresistance of ∼100% at 2 K and 14 T. Angle-resolved photoemission spectroscopy measurements and density functional theory calculations reveal a Dirac-like linear band dispersion over an exceptionally large energy range of ∼1.5eV with a high Fermi velocity of ∼10 6 m/s, a rare feature not observed in any magnetic topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A nonlinear journey from structural phase transitions to quantum annealing

Motivated by an exact mapping between equilibrium properties of a one-dimensional chain of quantum Ising spins in a transverse field (the transverse field Ising (TFI) model) and a two-dimensional classical array of particles in double-well potentials (the “$\phi$ 4 model”) with weak inter-chain coupling, we explore connections between the driven variants of the two systems. Here, we argue that coupling between the fundamental topological solitary waves in the form of kinks between neighboring chains in the classical $\phi$ 4 system is the analog of the competing effect of the transverse field on spin flips in the quantum TFI model. As an example application, we mimic simplified measurement protocols in a closed quantum model system by studying the classical $\phi$ 4 model subjected to periodic perturbations. This reveals memory/loss of memory and coherence/decoherence regimes, whose quantum analogs are essential in annealing phenomena. In particular, we examine regimes where the topological excitations control the thermal equilibration following perturbations. This paves the way for further explorations of the analogy between lower-dimensional linear quantum and higher-dimensional classical nonlinear systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1977

Approximations for proton excitation of coronal ion fine structure

Explicit approximations that yield proton excitation cross sections and rate coefficients for fine-structure transitions in a wide variety of ions over the low and intermediate energy ranges are obtained in terms of the electric quadrupole transition probability and quadrupole radial integral of a given ion. The range of applicability of these approximations is discussed, and comparisons are made with available cross sections and rate coefficients. Values of quadrupole radial integrals are given for ground configurations of even-Z elements in higher stages of ionization. Proton excitation rate coefficients are computed for coronal transitions involving fine-structure levels in the ions Fe XIII, Fe XV, Fe XVIII, Fe XXI, and Ca XIII.

Kastner, S. O.↗
NASA NTRS1984

High-resolution, far-ultraviolet study of Beta Draconis (G2 Ib-II) - Transition region structure and energy balance

High-resolution far ultraviolet spectra of the star Beta Draconis have been obtained with the IUE satellite. The observations and emission line data from the spectra are presented, the interpretation of the emission line widths and shifts is discussed, and the implications are given in terms of atmospheric properties. The emission measure distribution is derived, and density diagnostics involving both line ratios and line opacity arguments is investigated. The methods for calculating spherically symmetric models of the atmospheric structure are outlined, and several such models are presented. The extension of these models to log T(e) greater than 5.3 using the observed X-ray flux is addressed, the energy balance of an 'optimum' model is investigated, and possible models of energy transport and deposition are discussed.

Brown, A.↗
NASA NTRS2000

The Structure of Ice Nanoclusters: Implications for Interstellar Ice Grains

Crystalline ice nanoclusters and thin-films of pure and impure water ice were deposited and studied in order to evaluate the extent to which surface-related effects control bulk properties. In pure water ice nanoclusters and thin-films of impure water ice, the cubic to hexagonal phase transformation occurs at lower temperatures than in thin-film deposits of pure water ice. In laboratory-grown crystalline ice nanoclusters, approx. 20 nm diameter, a significant proportion of water molecules exists in surface and near-surface environments which have an amorphous or nearly amorphous character. These disordered regions, which are highly reactive, serve to promote transformations or reactions which would otherwise be kinetically hindered. Likewise, dilute impurities such as methanol, sequestered to the surface of thin-films on crystallization, introduce defects into the ice network, thereby allowing sluggish structural transitions to proceed. These structural effects, which are surface phenomena, are believed to play an important role in promoting molecular reactions known to occur within interstellar ice grains in cold molecular clouds, where the first organic compounds are formed.

Delzeit, L.↗
NASA NTRS1995

Modes in Supervisory Control Systems: Structure and Transitions

Mode confusion is becoming a major drawback in operator interaction with systems that allow for multiple levels of automation. This drawback has manifested itself in several mode related accidents and incidents in commercial aviation, military control systems, as well as high technology medical systems. In the domain of commercial aviation, there have been four recent airline accidents, all involving highly automated aircraft, in which mode related problems were present. Mode problems, we argue, stem from three principal factors: (1) mis-identification of the current mode, (2) difficulty in apprehending current mode behavior; and (3) difficulty in predicting the consequences of the next mode transition. This combination of factors may lead to mode confusion and possibly unwanted results. We define in this paper a mode as the system's manner of behavior. Any given system or machine, may have several ways of behaving. A controller, either human or machine, provides the input that triggers the transition from one mode of behavior to another. At any point in time, a machine may be in one mode or another modes are mutually exclusive. Complex systems are typically comprised of several subsystems, or components, each one with its own set of modes. Therefore, the status of the system at any point in time can be described as a vector of all the active modes.

Degani, Asaf↗
NASA NTRS1994

Atomic data from the iron project. 3: Rate coefficients for electron impact excitation of boron-like ions: Ne VI, Mg VIII, Al IX, Si X, S XII, Ar XIV, Ca XVI and Fe XXII

Collison strengths and maxwellian averaged rate coefficients have been calculated for the 105 transitions among all 15 fine structure levels of the 8 LS terms 2s(sup 2) 2 P(P-2(sup 0 sub 1/, 3/2)), 2s2p(sup 2)(P-4(sub 1/2,3/2,5/2), D-2(sub 3/2, 5/2), S-2(sub 1/2), P-2(sub 1/2, 3/2)), 2p(sup 3)(S-4(sup 0)(sub 3/2), D-2(sup 0 sub 3/2, 5/2), P-2(sup 0 sub 1/2, 3/2)) in highly- charged B-like Ne, Mg, Al, Si, S, Ar, Ca and Fe. Rate coefficients have been tabulated at a wide range of temperatures, depending on the ion charge and abundance in plasma sources. Earlier work for O IV has also been extended to include the high temperature range. A brief discussion of the calculations, sample results, and comparison with earlier works is also given. While much of the new data should be applicable to UV spectral diagnostics, the new rates for the important ground state fine structure transition P-2(sup 0 sub 1/2)-P-2(sup 0 sub 3/2) should result in significant revision of the IR cooling rates in plasmas where B-like ions are prominent constituents, since the new rate coefficients are generally higher by several factors compared with the older data.

Zhang, Hong Lin↗
DOE OSTI2026

Leveraging Polymorphism in YbCuBi to Map Transport and Elastic Properties

AMX Zintl compounds with the hexagonal ZrBeSi structure have gained significant attention for their remarkable vacancy tolerance and low thermal conductivity. Their 2D honeycomb sublattice, composed of M–X covalent bonds, is believed to contribute to high anharmonicity and unusual thermal transport properties. In this study, we explore the temperature-dependent polymorphism of YbCuBi as a model system to investigate the relationship between the structure and elastic and thermal transport properties in AMX Zintls. YbCuBi undergoes a structural transition from the “flat” Cu–Bi layers in the ZrBeSi structure to corrugated layers in the LiGaGe structure below 410 K, resulting in a distortion of its centrosymmetric structure. To probe the effects of this crystallographic transition, we employ inelastic neutron scattering and temperature-dependent resonant ultrasound spectroscopy. These experimental findings, coupled with first-principles calculations and thermal conductivity measurements, allow us to elucidate a direct relationship between corrugation of the honeycomb lattice and the observed changes in elastic and thermal transport properties. These insights can be extended to other Zintl phases with similar structure types, providing a platform for the rational design of functional materials with tailored thermal properties.

Chemical structure↗
NASA NTRS1991

Fine structure and resonance transitions in C(+)

Significant features in the collision strengths for electron-impact excitation of the fine-structure transition 2P0 1/2 - 2P0 3/2 and the resonance transition 2P0 - 2D in C(+) are discussed based on improved calculations. The former transition gives rise to a well-known (2,3) line in the infrared spectra of many astrophysical sources.

Blum, Robert D.↗
NASA NTRS1989

Correspondence between solar fine-scale structures in the corona, transition region, and lower atmosphere from collaborative observations

The Soft X-Ray Imaging Payload and the High Resolution Telescope and Spectrograph (HRTS) instrument were launched from White Sands on 11 December 1987 in coordinated sounding rocket flights to investigate the correspondence of coronal and transition region structures, especially the relationship between X-ray bright points (XBPs) and transition region small spatial scale energetic events. The coaligned data from X-ray images are presented along with maps of sites of transition region energetic events observed in C IV (100,000 K), HRTS 1600 A spectroheliograms of the T sub min region and ground based magnetogram and He I 10830 A images.

Moses, J. Daniel↗