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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Chemical bonding in americium oxides probed by X-ray spectroscopy

The electronic structure and the chemical state in Am binary oxides and Am-doped UO 2 were studied by means of X-ray absorption spectroscopy at shallow Am core (4d and 5d) edges. In particular, the Am 5f states were probed and the nature of their bonding to the oxygen states was analyzed. The interpretation of the experimental data was supported by the Anderson impurity model (AIM) calculations which took into account the full multiplet structure due to the interaction between 5f electrons as well as the interaction with the core hole. The sensitivity of the branching ratio of the Am 4d 3/2 and 4d 5/2 X-ray absorption lines to the chemical state of Am was shown using Am binary oxides as reference systems. The observed ratio for Am-doped UO 2 suggests that at least at low Am concentrations, americium is in the Am(III) state in the UO 2 lattice. To confirm the validity of the applied AIM approach, the analysis of the Am 4f X-ray photoelectron spectra of AmO 2 and Am 2 O 3 was also performed which revealed a good agreement between experiment and calculations. As a whole, AmO 2 can be classified as the charge-transfer compound with the 5f occupancy (n ƒ ) equal to 5.73 electrons, while Am 2 O 3 is rather a Mott–Hubbard system with n ƒ = 6.05.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A localized view on molecular dissociation via electron-ion partial covariance

Inner-shell photoelectron spectroscopy provides an element-specific probe of molecular structure, as core-electron binding energies are sensitive to the chemical environment. Short-wavelength femtosecond light sources, such as Free-Electron Lasers (FELs), even enable time-resolved site-specific investigations of molecular photochemistry. Here, we study the ultraviolet photodissociation of the prototypical chiral molecule 1-iodo-2-methylbutane, probed by extreme-ultraviolet (XUV) pulses from the Free-electron LASer in Hamburg (FLASH) through the ultrafast evolution of the iodine 4d binding energy. Methodologically, we employ electron-ion partial covariance imaging as a technique to isolate otherwise elusive features in a two-dimensional photoelectron spectrum arising from different photofragmentation pathways. The experimental and theoretical results for the time-resolved electron spectra of the 4d 3/2 and 4d 5/2 atomic and molecular levels that are disentangled by this method provide a key step towards studying structural and chemical changes from a specific spectator site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Theoretical study of the CO 2 –O 2 van der Waals complex: potential energy surface and applications

A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant carbon dioxide–oxygen molecule (CO 2 –O 2 ) van der Waals complex is mapped using the ab initio explicitly correlated coupled cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b), and extrapolation to the complete basis set (CBS) limit using the cc-pVTZ-F12/cc-pVQZ-F12 bases and the l –3 formula. An analytic representation of the 4D-PES was fitted using the method of interpolating moving least squares (IMLS). These calculations predict that the most stable configuration of CO 2 –O 2 complex corresponds to a planar slipped-parallel structure with a binding energy of V ~ –243 cm –1 . Another isomer is found on the PES, corresponding to a non-planar cross-shaped structure, with V ~ –218 cm –1 . The transition structure connecting the two minima is found at V ~ –211 cm –1 . We also performed comparisons with some CO 2 –X van der Waals complexes. Moreover, we provide a SAPT analysis of this molecular system. Then, we discuss the complexation induced shifts of CO 2 and O 2 . Afterwards, this new 4D-PES is employed to compute the second virial coefficient including temperature dependence. A comparison between quantities obtained in our calculations and those from experiments found close agreement attesting to the high quality of the PES and to the importance of considering a full description of the anisotropic potential for the derivation of thermophysical properties of CO 2 –O 2 mixtures.

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

Electronic structures and pseudogap nature of the strongly correlated Kondo semimetals and insulators CeNiSn and CeRhX(X=As, Sb)

Employing temperature (T)-dependent angle-resolved photoemission spectroscopy (ARPES) near the Ce 4d absorption edge, we have investigated the electronic structures of the strongly correlated Kondo insulators (KIs) and/or Kondo semimetals of CeNiSn and CeRhX (X=As, Sb), which also belong to potential topological KIs (TKIs). Good agreement is found between the Fermi surfaces (FSs) measured at the Ce 4d→4f on resonance and those calculated and unfolded into the Ce-only Brillouin zone, supporting the crucial Ce 4f contribution to the Fermi-edge states in them. While the FSs of CeRhSb and CeNiSn are similar to each other, they are quite different from those of CeRhAs, which is understood to originate from the semimetallic Kondo ground states of CeNiSn and CeRhSb in contrast to the insulating Kondo ground state of CeRhAs. T-dependent ARPES demonstrates the existence of the Kondo resonance above the Fermi level (EF) and its T-driven decoherence in CeNiSn and CeRhSb, and the existence of the Ce 4f Kondo-like peak well below EF with a pseudogap in CeRhAs. With increasing T, the tail of the Kondo resonance in CeNiSn and CeRhSb loses its coherence, whereas the Ce 4f Kondo-like peak in CeRhAs persists up to T≥200 K. The Kondo temperatures (TKs) are estimated via the analysis of T-dependent ARPES, yielding TK≈80 K (CeNiSn), TK≈180 K (CeRhSb), and TK≫200 K (CeRhAs). High-resolution, low-T ARPES confirms the Kondo resonance just above EF in CeNiSn and CeRhSb Kondo semimetals and the KI ground state of CeRhAs with a pseudogap of Δ≈30 meV, demonstrating the importance of the coherent Kondo states in determining their potential topological properties. The differences in the T-dependent ARPES of CeNiSn and CeRhSb suggest the weaker f-c hybridization in CeNiSn than in CeRhSb (c: conduction electron), which is likely due to the more localized Ni 3d orbitals than the delocalized Rh 4d orbitals. The differences between the T-dependent ARPES of CeNiSn/CeRhSb Kondo semimetals and those of CeRhAs Kondo insulator are likely due to the smaller volume of CeRhAs than those of CeNiSn/CeRhSb.

Kang, J-S↗
DOE OSTI2024

Celestial Dual for Maximal Helicity Violating Amplitudes

It is shown that a 2D conformal field theory consisting of a central charge c Liouville theory, a chiral level one, rank N Kac-Moody algebra, and a weight − 3 / 2 free fermion holographically generate 4D maximal helicity violating tree-level scattering amplitudes. The correlators of this 2D conformal field theory give directly the 4D leaf amplitudes associated to a single hyperbolic slice of flat space. The 4D celestial amplitudes arise in a large- N and semiclassical large- c limit, according to the holographic dictionary, as a translationally invariant combination of leaf amplitudes. A step in the demonstration is showing that the semiclassical limit of Liouville correlators are given by contact 3D anti–de Sitter Witten diagrams. Published by the American Physical Society 2024

Physics↗
DOE OSTI2023

Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants

HIV-1 infection depends on the integration of viral DNA into host chromatin. Integration is mediated by the viral enzyme integrase and is blocked by integrase strand transfer inhibitors (INSTIs), first-line antiretroviral therapeutics widely used in the clinic. Resistance to even the best INSTIs is a problem, and the mechanisms of resistance are poorly understood. Here, we analyze combinations of the mutations E138K, G140A/S, and Q148H/K/R, which confer resistance to INSTIs. The investigational drug 4d more effectively inhibited the mutants compared with the approved drug Dolutegravir (DTG). We present 11 new cryo-EM structures of drug-resistant HIV-1 intasomes bound to DTG or 4d, with better than 3-Å resolution. These structures, complemented with free energy simulations, virology, and enzymology, explain the mechanisms of DTG resistance involving E138K + G140A/S + Q148H/K/R and show why 4d maintains potency better than DTG. These data establish a foundation for further development of INSTIs that potently inhibit resistant forms in integrase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

The ABCs of phase retrieval: Connecting the acronyms of scanning transmission electron microscopy

High-resolution scanning transmission electron microscopy (S/TEM) is an indispensable tool for characterizing the structure and properties of materials down to the atomic scale. Conventional S/TEM imaging, however, is limited by the phase problem, whereby the phase of the electron exit wave is lost upon detection. Recent advances in diffractive imaging and 4D-STEM have enabled a range of phase-retrieval techniques that computationally reconstruct the missing information encoded in the phase of the transmission function. These approaches offer improved dose efficiency and enhanced sensitivity to weakly scattering signals, extending quantitative imaging to beam-sensitive materials composed of light elements. In this work, we introduce the phase problem in electron microscopy and survey the diverse landscape of phase-retrieval techniques used in the field. Despite their many acronyms and algorithmic variations, these techniques share a common physical and mathematical foundation. We present a unified framework that connects these seemingly distinct methods, from parallax imaging and tilt-corrected bright-field (tcBF-STEM), to aberration-corrected bright-field (acBF-STEM), optimum bright-field (OBF-STEM) and single-sideband (SSB) ptychography, as well as first-moment integrated center of mass techniques (iCOM) and iterative ptychographic algorithms. Based on these insights, we discuss the opportunities and practical limitations of applying these methods across different materials systems, detector designs, and microscope configurations.Graphical abstractRepresentative electron microscopy configurations used for phase retrieval and diffractive imaging in S/TEM: (a) Zernike phase-contrast transmission electron microscopy (TEM), (b) small-convergence-angle four-dimensional scanning transmission electron microscopy (4D-STEM) for nanobeam-based phase reconstruction methods, and (c) large-convergence-angle 4D-STEM for ptychographic and related diffractive imaging techniques reviewed in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the Existence of Fast Modes in Compressible Magnetohydrodynamic Turbulence

Abstract We study the existence and properties of fast magnetosonic modes in 3D compressible MHD turbulence by carrying out a number of simulations with compressible and incompressible driving conditions. We use two approaches to determine the presence of fast modes: mode decomposition based on spatial variations only and spatio-temporal 4D fast Fourier transform (4D FFT) analysis of all fluctuations. The latter method enables us to quantify fluctuations that satisfy the dispersion relation of fast modes with finite frequency. Overall, we find that the fraction of fast modes identified via the spatio-temporal 4D FFT approach in total fluctuation power is either tiny with nearly incompressible driving or ∼2% with highly compressible driving. We discuss the implications of our results for understanding the compressible fluctuations in space and astrophysical plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Evidence of charge exchange pumping in calcium-xenon system

Charge exchange between xenon ions and calcium atoms may produce an inversion between the 5s or 4d and 4p energy levels of the calcium ions. A low power flowing xenon plasma seeded with calcium was utilized to determine if charge exchange or electron collisions populate the 5s and 4d levels Ca(+). Line intensity ratios proportional to the density ratios n5s/n4p and n4d/n4p were measured. From the dependence of these intensity ratios on power input to the xenon plasma it was concluded that charge exchange pumping of the 5s and 4d levels predominates over electron collisional pumping of these levels. Also, by comparing intensity ratios obtained using argon and krypton in place of xenon with those obtained in xenon the same conclusion was made.

Chubb, D. L.↗
NASA NTRS1975

Charge exchange in zinc-neon

Excitation of the 4d and 5p levels of Zn(+) by charge exchange between Ne(+) and Zn was investigated. From measured electron temperature and line intensity ratios it was concluded that charge exchange is the dominant mechanism for populating the 4d 2D5/2 level of Zn(+). Comparison of Zn-Ne and Zn-Ar results imply the same conclusion. No evidence for charge exchange as the dominant pumping mechanism for the 5p 2P1/2, 5p 2P3/2, or 4d 2D3/2 levels was obtained.

Chubb, D. L.↗
NASA NTRS1979

Study for incorporating time-synchronized approach control into the CH-47/VALT digital navigation system

Techniques for obtaining time synchronized (4D) approach control in the VALT research helicopter is described. Various 4D concepts and their compatibility with the existing VALT digital computer navigation and guidance system hardware and software are examined. Modifications to various techniques were investigated in order to take advantage of the unique operating characteristics of the helicopter in the terminal area. A 4D system is proposed, combining the direct to maneuver with the existing VALT curved path generation capability.

Mcconnell, W. J., Jr.↗
NASA NTRS1985

Simulation studies of time-control procedures for the advanced air traffic control system

The problem of mixing aircraft equipped with time-controlled guidance systems and unequipped aircraft in the terminal area has been investigated via a real-time air traffic control simulation. These four-dimensional (4D) guidance systems can predict and control the touchdown time of an aircraft to an accuracy of a few seconds throughout the descent. The objectives of this investigation were to (1) develop scheduling algorithms and operational procedures for various traffic mixes that ranged from 25% to 75% 4D-equipped aircraft; (2) examine the effect of time errors at 120 n. mi. from touchdown on touchdown time scheduling of the various mix conditions; and (3) develop efficient algorithms and procedures to null the initial time errors prior to reaching the final control sector, 30 n. mi. from touchdown. Results indicate substantial reduction in controller workload and an increase in orderliness when more than 25% of the aircraft are equipped with 4D guidance systems; initial random errors of up to + or - 2 min can be handled via a single speed advisory issued in the arrival control sector, thus avoiding disruption of the time schedule.

Tobias, L.↗
NASA NTRS1985

Ground based concept for time control of aircraft entering the terminal area

This paper summarizes current research for increasing the efficiency of traffic flow at hub airports by application of four dimensional (4D) guidance techniques. A method for generating 4D guidance commands to control the landing time of aircraft that are not equipped with on-board 4D guidance systems is described. In one possible implementation the commands are generated in an auxiliary processor linked to the ATC host computer and displayed on a controller's monitor in the form of profile descent advisories. Accurate time control is achieved by generating air traffic controller advisories in a ground-based algorithm that combines aerodynamic, thrust and atmospheric models with an efficient numerical integration method. The time accuracy and fuel efficiency achieved when the pilot responds to these advisories were evaluated in a piloted simulation of a transport aircraft.

Erzberger, H.↗
NASA NTRS1984

Concepts and algorithms for terminal-area traffic management

The nation's air-traffic-control system is the subject of an extensive modernization program, including the planned introduction of advanced automation techniques. This paper gives an overview of a concept for automating terminal-area traffic management. Four-dimensional (4D) guidance techniques, which play an essential role in the automated system, are reviewed. One technique, intended for on-board computer implementation, is based on application of optimal control theory. The second technique is a simplified approach to 4D guidance intended for ground computer implementation. It generates advisory messages to help the controller maintain scheduled landing times of aircraft not equipped with on-board 4D guidance systems. An operational system for the second technique, recently evaluated in a simulation, is also described.

Erzberger, H.↗
NASA NTRS1986

A time-based concept for terminal-area traffic management

An automated air-traffic-management concept that has the potential for significantly increasing the efficiency of traffic flows in high-density terminal areas is discussed. The concept's implementation depends on techniques for controlling the landing time of all aircraft entering the terminal area, both those that are equipped with on-board four-dimensional (4D) guidance systems as well as those aircraft types that are conventionally equipped. The two major ground-based elements of the system are a scheduler which assigns conflict-free landing times and a profile descent advisor. Landing time provided by the scheduler is uplinked to equipped aircraft and translated into the appropriate 4D trajectory by the-board flight-management system. The controller issues descent advisories to unequipped aircraft to help them achieve the assigned landing times. Air traffic control simulations have established that the concept provides an efficient method for controlling various mixes of 4D-equipped and unequipped, as well as low- and high-performance, aircraft. Piloted simulations of profiles flown with the aid of advisories have verified the ability to meet specified descent times with prescribed accuracy.

Erzberger, Heinz↗
NASA NTRS1987

On nd bonding in the transition metal trimers: Comparison of Sc3 and Y3

CASSCF/CCI calculations are presented for the low-lying states of Y3. Comparison of the wave functions for Y3 and Sc3 indicates substantial 4d-5p hybridization in Y3, but little 3d-4p hybridization in Sc3. The increased 4d-5p hybridization leads to stabilization of 4dpi bonding with respect to 4dsigma bonding for equilateral triangle Y3, and also leads to 4d-5p bonding for linear geometries. These effects lead to a different ordering of states for equilateral triangle geometries and a smaller excitation energy to the linear configuration for Y3 as compared to Sc3.

Walch, Stephen P.↗
NASA NTRS1993

Profile negotiation: An air/ground automation integration concept for managing arrival traffic

NASA Ames Research Center and NASA Langley Research Center conducted a joint simulation study to evaluate a profile negotiation process (PNP) between a time-based air traffic control ATC system and an airplane equipped with a four dimensional flight management system (4D FMS). Prototype procedures were developed to support the functional implementation of this process. The PNP was designed to provide an arrival trajectory solution that satisfies the separation requirements of ATC while remaining as close as possible to the airplane's preferred trajectory. The Transport Systems Research Vehicle cockpit simulator was linked in real-time to the Center/TRACON Automation System (CTAS) for the experiment. Approximately 30 hours of simulation testing were conducted over a three week period. Active airline pilot crews and active Center controller teams participated as test subjects. Results from the experiment indicate the potential for successful incorporation of airplane preferred arrival trajectories in the CTAS automation environment. Controllers were able to consistently and effectively negotiate nominally conflict-free trajectories with pilots flying a 4D-FMS-equipped airplane. The negotiated trajectories were substantially closer to the airplane's preference than would have otherwise been possible without the PNP. Airplane fuel savings relative to baseline CTAS were achieved in the test scenarios. The datalink procedures and clearances developed for this experiment, while providing the necessary functionality, were found to be operationally unacceptable to the pilots. Additional pilot control and understanding of the proposed airplane-preferred trajectory and a simplified clearance procedure were cited as necessary for operational implementation of the concept. From the controllers' perspective, the main concerns were the ability of the 4D airplane to accurately track the negotiated trajectory and the workload required to support the PNP as implemented in this study.

Williams, David H.↗
NASA NTRS2008

Performance Basis for Airborne Separation

Emerging applications of Airborne Separation Assistance System (ASAS) technologies make possible new and powerful methods in Air Traffic Management (ATM) that may significantly improve the system-level performance of operations in the future ATM system. These applications typically involve the aircraft managing certain components of its Four Dimensional (4D) trajectory within the degrees of freedom defined by a set of operational constraints negotiated with the Air Navigation Service Provider. It is hypothesized that reliable individual performance by many aircraft will translate into higher total system-level performance. To actually realize this improvement, the new capabilities must be attracted to high demand and complexity regions where high ATM performance is critical. Operational approval for use in such environments will require participating aircraft to be certified to rigorous and appropriate performance standards. Currently, no formal basis exists for defining these standards. This paper provides a context for defining the performance basis for 4D-ASAS operations. The trajectory constraints to be met by the aircraft are defined, categorized, and assessed for performance requirements. A proposed extension of the existing Required Navigation Performance (RNP) construct into a dynamic standard (Dynamic RNP) is outlined. Sample data is presented from an ongoing high-fidelity batch simulation series that is characterizing the performance of an advanced 4D-ASAS application. Data of this type will contribute to the evaluation and validation of the proposed performance basis.

Wing, David J.↗