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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mixed gain detector configurations for time-resolved X-ray solution scattering

X-ray detection at X-ray free-electron lasers is challenging in part due to the XFEL's extremely short and intense X-ray pulses. Experimental measurements are further complicated by the large fluctuations inherent to the self-amplified spontaneous emission process producing the X-rays. At the Linac Coherent Light Source the ePix10ka2M detector offers multiple gain modes, and auto-ranging between these, to increase the dynamic range while retaining low noise. For diffuse scattering techniques, such as time-resolved X-ray solution scattering, where the shape of the scattering pattern largely does not change between exposures, a fixed mix of different gain modes offers many of the same advantages as auto-ranging. We find that configuring individual ASICs in separate gain modes does not impact the intensity linearity of the gain response and has a limited effect on the effective dynamic range in regions with different gain mode settings while avoiding the complexities of auto-ranging. Small (<5%) non-linear gain contributions arise when pixels on the same ASIC are configured in different gain modes. We present a configuration scheme that is designed to select the optimal mixed gain configuration to minimize effects of saturation in the high-/medium-gain region, while maximizing the number of pixels with higher gain to improve the signal-to-noise ratio.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Antiferromagnetic Inverse Spinel Oxide LiCoVO 4 with Spin-Polarized Channels for Water Oxidation

Exploring highly efficient catalysts for the oxygen evolution reaction (OER) is essential for water electrolysis. Cost-effective transition-metal oxides with reasonable activity are raising attention. Recently, OER reactants' and products' differing spin configurations have been thought to cause slow reaction kinetics. Catalysts with magnetically polarized channels could selectively remove electrons with opposite magnetic moment and conserve overall spin during OER, enhancing triplet state oxygen molecule evolution. Herein, antiferromagnetic inverse spinel oxide LiCoVO 4 is found to contain d 7 Co 2+ ions that can be stabilized under active octahedral sites, possessing high spin states S = 3/2 (t 2g 5 e g 2 ). With high spin configuration, each Co 2+ ion has an ideal magnetic moment of 3 µ B , allowing the edge-shared Co 2+ octahedra in spinel to be magnetically polarized. Density functional theory simulation results show that the layered antiferromagnetic LiCoVO 4 studied contains magnetically polarized channels. The average magnetic moment (µ ave ) per transition-metal atom in the spin conduction channel is around 2.66 µ B . Such channels are able to enhance the selective removal of spin-oriented electrons from the reactants during the OER, which facilitates the accumulation of appropriate magnetic moments for triplet oxygen molecule evolution. Finally, the LiCoVO 4 reported has been identified as an oxide catalyst with excellent OER activity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-lying states and total internal partition sums of CH

The electronic structure and spin-orbit states of the CH radical have been systematically investigated using multi-reference configuration interaction (MRCI) and single-reference coupled-cluster (CC) methods. These calculations were performed in conjunction with large correlation-consistent basis sets of quadruple-, quintuple-, and sextuple-ζ quality. To achieve high accuracy, electronic energies for all states were extrapolated to the complete basis set (CBS) limit, enabling the detailed construction of potential energy curves and determination of reliable spectroscopic constants. Spin-orbit coupling effects were explicitly incorporated, and vibrational energy levels were computed via Numerov analysis. Furthermore, the resulting values exhibit good to excellent agreement with available experimental data. Dipole moment and transition dipole moment curves were evaluated to assess the opacity characteristics of CH, revealing that transitions such as Χ 2 Π (u′′ = 0) → Α 2 Δ (u′ = 0), Χ 2 Π (u′′ = 0) → Β 2 Σ − (u′ = 0), Χ 2 Π (u′′ = 0) → C 2 Σ + (u′ = 0), and Χ 2 Π (u′′ = 0) → D 2 Σ + (u′ = 3) are particularly probable. Finally, the total internal partition function sum (TIPS) of CH was computed over a broad temperature range (10–30,000 K) based on our high-accuracy ab initio results.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1978

A theoretical study of the electronic transition moment for the C2 Swan band system

Large-scale self-consistent-field plus configuration-interaction calculations have been performed for the a 3Pi u and d 3Pi g states of C2. The theoretical potential curves are in good agreement with those found by a Klein-Dunham analysis of measured molecular constants in terms of shape and excitation energy. The sum of the squares of the theoretical transition moments between the states at 2.44 bohr is 4.12 a.u. which agrees with the results of shock tube measurements. The variation in the sum of the squares of the theoretical moments with internuclear separation agrees with the values of Danylewych and Nicholls (1974). Based on the data for C2 and mother molecules, it is suggested that CI calculations using near Hartree-Fock quality Slater basis sets produce highly reliable transition moments.

Arnold, J. O.↗
NASA NTRS1979

Capturing and tracking performance of the horizontal guidance and control systems of the terminal configured vehicle

A twin-jet commercial transport equipped with digital navigation, guidance, and control systems and advanced electronic display system was used for airborne operational research. The results of flight tests which evaluated a second-order horizontal-path guidance control law and the autopilot and airplane response are presented. This evaluation was accomplished through analysis of recorded flight data and through pilot opinion of the airplane maneuvers during automatic path-capture scenarios and path tracking. Four different path captures were flown at a ground speed of approximately 160 knots and repeated at approximately 300 knots. Path tracking tracking error was measured in terms of cross track error along two paths: one pat at cruise speeds and one at airport-terminal-area speeds. The path tracking accuracy and the smoothness of the airplane maneuvers were judged satisfactory for high speeds; however, at lower speeds the control law design should be improved so that tracking will be more accurate for operations in the airport terminal area.

Knox, C. E.↗
NASA NTRS1990

Solid-state reprogrammable analog resistive devices for electronic neural networks

The fabrication and performance of WO3-based, solid-state, three-terminal device configurations as programmable analog memory elements are reported. These transistorlike device structures exhibit good resistance progammability with a remarkable resolution of a few percent of the resistive strength over a four orders of magnitude dynamic range. The most critical component of these devices is an insulating layer between the active WO3 and the cation donor layer. The progamming characteristics and operation mechanisms of the device are described, and probable reaction mechanisms critical to the device stability are discussed.

Ramesham, R.↗
NASA NTRS1986

Plasma waves in magnetotail flux ropes

The plasma waves associated with the magnetotail flux ropes of December 28, 1982, December 30, 1982, and March 25, 1983, originally identified by Sibeck et al. (1984) are studied. Broadband electrostatic noise was found in the sheaths and cores of all three flux ropes. The frequency range extended from about 100 Hz to the local electron plasma frequency. The electric field vector tended to be aligned either parallel or antiparallel to the local magnetic field direction throughout the complex flux rope magnetic field configuration. The March 25, 1983, flux rope also contained an intense band of whistler mode noise extending up to one half the local electron cyclotron frequency. The superthermal electrons generating the observed whistler mode noise may have had highly anisotropic pitch angle distributions.

Kennel, C. F.↗
NASA NTRS1990

An Ab Initio Study of the Low-Lying Doublet States of AgO and AgS

Spectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2024

Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption Spectroscopy

Ni II 2,2'-bipyridine complexes are commonly invoked intermediates in metallaphotoredox cross-coupling reactions. Despite their ubiquity, design principles targeting improved catalytic performance remain underdetermined. A series of Ni( R bpy)( R 'Ar)Cl (R = MeOOC, t-Bu, R' = CH 3 , CF 3 ) complexes were proposed to have multiconfigurational electronic structures on the basis of multiconfigurational/multireference calculations, with significant mixing of Ni → bpy metal-to-ligand charge transfer (MLCT) configurations into the ground-state wave function. Here, Ni K-edge and L 2,3 -edge X-ray absorption spectroscopies provide experimental support for the highly covalent and multiconfigurational electronic structures of these complexes. The pre-edge intensity in the K-edge spectrum reflects highly covalent Ni–aryl bonding. The L 3 -edge spectral shape is dependent on ligand functionalization, and a feature reflecting the MLCT character is assigned using prior ab initio and new semiempirical calculations. The results suggest the push/pull effects of the aryl/bpy ligands moderate the changes in electron density on Ni during the multiredox cross-coupling reaction cycle.

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

Atomic-scale modeling of C/N kinetic stability descriptors for PGM-free electrocatalysts at finite temperatures

The durability of platinum group metal-free (PGM-free) electrocatalysts is a major barrier to their usage in polymer electrolyte fuel cell cathodes. C and N removal from active sites may play an important role in the catalyst’s ability to maintain high activity. While C degradation mechanisms are kinetically controlled, previous studies have focused on thermodynamic descriptors. In this work, we develop a temperature-dependent kinetic descriptor of C and N stability using an electron beam-damage model. Our approach considers the electron beam energy threshold (EBET) describing the knock-on displacement of C and N atoms as a stability descriptor for atomic structures. The stability of different sites is calculated to be different showing this approach can discriminate between similar sites with varied configurations. Additionally, we provide important insight regarding TEM beam damage of proposed active sites. We calculate 60 keV electrons can damage some proposed active site structures even at room temperature.

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

A comparative study of internal kink stability in EU DEMO designs with negative and positive triangularity

Abstract Internal kink (IK) instability is investigated for European demonstration fusion reactor (EU DEMO) plasmas in both negative triangularity (NT) and positive triangularity (PT) configurations. For NT plasmas, the IK becomes more unstable as an ideal conformal wall moves away from the plasma boundary, with the mode growth rate saturating at the wall radial location of about b / a = 1.5 , where a is the plasma minor radius and b the wall radial location. The plasma resistivity destabilizes the IK mode. The effect of sub-sonic toroidal plasma flow is sufficiently weak and can thus be ignored for these EU DEMO equilibria. These results are consistent with those for PT plasmas, albeit with larger mode growth rate in the NT configuration. Both perturbative and self-consistent magneto-hydrodynamic (MHD)-kinetic hybrid calculations predict (partial) stabilization of the IK modes in both NT and PT configurations, with inclusion of various kinetic contributions. Precessional drift motion of trapped fusion-born alphas in EU DEMO produces weak stabilization to the IK mode. Stronger stabilization occurs with the toroidal precession of trapped thermal particles (ions and electrons) and the bounce-transit motion of thermal ions. The stabilization is similar between the NT and PT configurations, due to the similarity of the mode eigenfunction (occupying a nearly circular region in the plasma core) despite the sign difference in the triangularity. The non-perturbative MHD-kinetic hybrid model predicts much less stabilization of the mode than the perturbative model, primarily due to the self-consistent determination of the mode eigenvalue in the former. Generally, no significant difference in the IK mode stability is found between the NT and PT plasmas in EU DEMO.

Physics↗
NASA NTRS1983

Evaluation of the emission capabilities of Spindt-type field emitting cathodes

The electron emitting capabilities of Spindt-type field emitting cathodes (FEC) are being studied at the Lewis Research Center, NASA. These cathodes, having 5000 emitting points in a 1 mm diameter, have been shown to be capable of emission current densities of 10 A/sq cm and higher. The purposes of this study are to (1) demonstrate that the cathodes can be processed and used in a tube-type configuration, (2) determine whether, at a sufficiently high current density, the cathode can operate in the space charge mode, and (3) evaluate failure mechanisms in this unique type of electron emitter. FEC's have been tested in a diode configuration, by the use of pulse techniques, up to current densities of 6 A/sq cm and anode potentials of 3000 V. Space charge effects have been observed in the range of 5 A/sq cm as an apparent linear increase of cathode current with anode voltage for a constant emitter-gate potential. Failed cathodes were studied by means of scanning electron microscopy and the major failure modes encountered are attributed to gas evolution, followed by arcing, which destroys either individual emitters or a large segment of the cathode area.

Forman, R.↗
NASA NTRS2021

Comprehensive Laboratory Measurements Resolving the LMM Dielectronic Recombination Satellite Lines in Ne-like Fe XVII Ions

We investigated experimentally and theoretically dielectronic recombination (DR) populating doubly excited configurations 3l3l¢ (LMM) in Fe XVII, the strongest channel for soft X-ray line formation in this ubiquitous species. We used two different electron beam ion traps and two complementary measurement schemes for preparing the Fe XVII samples and evaluating their purity, observing negligible contamination effects. This allowed us to diagnose the electron density in both EBITs. We compared our experimental resonant energies and strengths with those of previous independent work at a storage ring as well as those of configuration interaction, multiconfiguration Dirac–Fock calculations, and many-body perturbation theory. This last approach showed outstanding predictive power in the comparison with the combined independent experimental results. From these we also inferred DR rate coefficients, unveiling discrepancies from those compiled in the OPEN-ADAS and AtomDB databases.

Filipe Grilo↗
DOE OSTI2023

NiSi: A New Venue for Antiferromagnetic Spintronics

Envisaging antiferromagnetic spintronics pivots on two key criteria of high transition temperature and tuning of underlying magnetic order using straightforward application of magnetic field or electric current. Here, it is shown that NiSi metal can provide suitable new platform in this quest. First, the study unveils high-temperature antiferromagnetism in single-crystal NiSi with Néel temperature, T N $\geqslant$ 700 K. Antiferromagnetic order in NiSi is accompanied by non-centrosymmetric magnetic character with small ferromagnetic component in the a–c plane. Second, it is found that NiSi manifests distinct magnetic and electronic hysteresis responses to field applications due to the disparity in two moment directions. While magnetic hysteresis is characterized by one-step switching between ferromagnetic states of uncompensated moment, electronic behavior is ascribed to metamagnetic switching phenomena between non-collinear spin configurations. Importantly, the switching behaviors persist to high temperature. In conclusion, the properties underscore the importance of NiSi in the pursuit of antiferromagnetic spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Geometry, spin coupling, and dielectric control of redox potentials in [4Fe–4S] Clusters

Iron–sulfur (Fe–S) clusters are common biological cofactors that facilitate vital redox reactions. Despite extensive research, the molecular basis of redox potential tuning in ferredoxin-like proteins remains an active area of debate. In this study, we combine statistical analysis of over one thousand [4Fe–4S]-containing protein structures from the Protein Data Bank (PDB) with broken-symmetry and extended broken-symmetry density functional theory to examine how cysteine ligand orientations and environmental screening affect redox properties of the clusters. We identified five main ligand configurations, three of which are predominant in natural structures. Among these, the adiabatic electron affinity differs by less than 0.1 V, indicating that, while geometry plays a secondary role, it allows localized fine-tuning of redox properties. In contrast, electrostatic and solvation effects primarily determine the overall potential range.

Computational Chemistry↗
DOE OSTI2023

Constructing precisely quasi-isodynamic magnetic fields

We present a novel method for numerically finding quasi-isodynamic stellarator magnetic fields with excellent fast-particle confinement and extremely small neoclassical transport. The method works particularly well in configurations with only one field period. We examine the properties of these newfound quasi-isodynamic configurations, including their transport coefficients, particle confinement and available energy for trapped-electron-instability-driven turbulence, as well as the degree to which they change when a finite pressure profile is added. We finally discuss the differences between the magnetic axes of the optimized solutions and their respective initial conditions, and conclude with the prospects for future quasi-isodynamic optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction

Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically exacerbated when imaging larger molecules or for dynamic systems with little a priori knowledge. Here, we employ laser-induced electron diffraction (LIED) which is a powerful means to determine the precise atomic configuration of an isolated gas-phase molecule with picometre spatial and attosecond temporal precision. We introduce a simple molecular retrieval method, which is based only on the identification of critical points in the oscillating molecular interference scattering signal that is extracted directly from the laboratory-frame photoelectron spectrum. The method is compared with a Fourier-based retrieval method, and we show that both methods correctly retrieve the asymmetrically stretched and bent field-dressed configuration of the asymmetric top molecule carbonyl sulfide (OCS), which is confirmed by our quantum-classical calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The Li + CaF → Ca + LiF chemical reaction under cold conditions

The calcium monofluoride (CaF) molecule has emerged as a promising candidate for precision measurements, quantum simulation, and ultracold chemistry experiments. Inelastic and reactive collisions of laser cooled CaF molecules in optical tweezers have recently been reported and collisions of cold Li atoms with CaF are of current experimental interest. In this paper, we report ab initio electronic structure and full-dimensional quantum dynamical calculations of the Li + CaF → LiF + Ca chemical reaction. The electronic structure calculations are performed using the internally contracted multi-reference configuration-interaction method with Davidson correction (MRCI + Q). An analytic fit of the interaction energies is obtained using a many-body expansion method. Furthermore, a coupled-channel quantum reactive scattering approach implemented in hyperspherical coordinates is adopted for the scattering calculations under cold conditions. Results show that the Li + CaF reaction populates several low-lying vibrational levels and many rotational levels of the product LiF molecule and that the reaction is inefficient in the 1–100 mK regime allowing sympathetic cooling of CaF by collisions with cold Li atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗