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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ni5Ga3 Catalysts for CO2 Reduction to Methanol: Exploring the Role of Ga Surface Oxidation/reductions on Catalytic Activity

Ad-Ni5Ga3/SiO2 catalyst, which is highly active and stable for thermal CO2 hydrogenation to methanol, was investigated to understand its surface dynamics during reaction conditions. The catalyst was prepared, tested and characterized using a multitude of techniques, including ex-situ XRD, TEM, H2-TPR, CO chemisorption and in-situ ETEM and APXPS. The formation of Ga2O3 upon air exposure was observed and the consequences on catalytic activity were investigated. Results revealed that upon air exposure Ga migrates from the subsurface region to the surface of the nanoparticles forming a Ga-oxide shell surrounding a metallic core. The oxide shell can be reduced completely at high temperatures and the temperature of the reduction activation treatment plays a crucial role on the catalytic activity. This air exposure-reduction procedure results in a redistribution of the Ga species in the surface/subsurface region, promoted by a higher Ga affinity for oxygen. XRD analysis of the post-reaction samples provide evidence for the partial transformation of a Ni5Ga3 intermetallic phase into a Ni-rich Ni3Ga phase. APXPS data indicate that the Ni-rich phase forms in the subsurface region. A Ga-rich phase exists on the surface, where the Ni/Ga ratio reaches 2/3 upon activation in hydrogen. At low reduction temperatures an amorphous Ga2O3 shell remains, indicating a promotion effect on methanol synthesis activity.

Ni-Ga, intermetallic, methanol synthesis, in-situ ↗
DOE OSTI2025

Probing the limits of statistical neutron capture for the r process: Experimental constraints on 141 Cs nuclear level densities

The r-process abundance peaks, particularly near mass number A ∼ 130, reflect underlying nuclear structure effects such as closed neutron shells, yet modeling the nucleosynthesis in this region remains hindered by uncertain neutron-capture rates. These rates are especially sensitive to nuclear level densities (NLDs) and γ-ray strength functions of neutron-rich nuclei, where experimental data are scarce. We present the first experimental constraint on the NLD of 141 Cs using the β-Oslo method, extending sensitivity to the neutron-rich regime near the N = 82 closed shell. Our data allow for critical calibration of microscopic NLD models and reveal that 141 Cs lies near the limit of statistical model applicability. Using this experimental input, we evaluate radiative neutron-capture rates across neighboring isotones using both Hauser–Feshbach (HF) and High Fidelity Resonance (HFR) models. Our results show order-of-magnitude rate increases for nuclei along the N = 86 line, signaling a transition to resonance-dominated capture in this region. These findings underscore the importance of constraining NLDs to improve r-process reaction network predictions, particularly in environments where the validity of statistical models breaks down.

Nuclear level density↗
DOE OSTI2022

Integrated Experimental and Computational K-Edge X-ray Absorption Near-Edge Structure Analysis of Vanadium Catalysts

X-ray Absorption Near-Edge Structure (XANES) spectroscopy is a powerful tool to reveal key structural and electronic features of isolated catalytic sites, yet insights into molecular structure and more detailed orbital analysis through a combination of experimental and computed XANES analysis are necessary for accurate interpretation of the spectra, especially when significant heterogeneity exits among the catalytic sites. Herein, we present an integrated computational and experimental strategy to determine both primary and secondary bonding interactions within the XANES pre-edge region for organovanadium complexes, which was developed using a series of well-defined molecular vanadium complexes and then applied to the characterization of a supported organovanadium olefin hydrogenation catalyst. Time-dependent density functional theory is used to predict the energy of pre-edge XANES features for a series of vanadium complexes with a variety of oxidation states and local coordination environments. Further, a calibration scheme incorporating different density functionals and basis sets is established, resulting in an optimized scheme that accurately predicts pre-edge energies with a mean absolute error of 0.40 eV. Second-shell coordination (e.g., V---V) effects within XANES are identified through the analysis of the computed dominant orbital contributions for multi-vanadium complexes. Orbital analysis also provided confirmation that the vanadium-hydride formation combined with the heterogeneity of the catalytic active species in ole-fin hydrogenation caused the energy shift and broadening of the pre-edge peak after hydrogen treatment of the silica-supported organovanadium pre-catalyst. This work further elucidates computational XANES simulations and techniques potentially guiding characterization in surface organometallic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation

Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.

Cavities↗
DOE OSTI2022

Microscopic-macroscopic level densities for low excitation energies

Level density ρ(E,Q) is derived within the micro-macroscopic approximation (MMA) for a system of strongly interacting Fermi particles with the energy E and additional integrals of motion Q , in line with several topics of the universal and fruitful activity of A. S. Davydov. Within the extended Thomas Fermi and semiclassical periodic orbit theory beyond the Fermi-gas saddle-point method, we obtain ρ ∝ I ν (S)/S ν , where I ν (S) is the modified Bessel function of the entropy S . For small shell-structure contribution, one finds ν = κ/2 + 1, where κ is the number of additional integrals of motion. This integer number is a dimension of Q, Q = { N, Z , …} for the case of two-component atomic nuclei, where N and Z are the numbers of neutrons and protons, respectively. For much larger shell structure contributions, one obtains ν = κ /2 + 2. The MMA level density ρ reaches the well-known Fermi gas asymptote for large excitation energies and the finite micro-canonical combinatoric limit for low excitation energies. Further, the additional integrals of motion can also be the projection of the angular momentum of a nuclear system for nuclear rotations of deformed nuclei, number of excitons for collective dynamics, and so on. Fitting the MMA total level density ρ( E , Q) for a set of the integrals of motion Q = { N, Z }, to experimental data on a long nuclear isotope chain for low excitation energies, one obtains the results for the inverse level-density parameter K , which differs significantly from those of neutron resonances due to shell, isotopic asymmetry, and pairing effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Machine learning for detection of 3D features using sparse x-ray tomographic reconstruction

In many inertial confinement fusion (ICF) experiments, the neutron yield and other parameters cannot be completely accounted for with one and two dimensional models. This discrepancy suggests that there are three dimensional effects that may be significant. Sources of these effects include defects in the shells and defects in shell interfaces, the fill tube of the capsule, and the joint feature in double shell targets. Due to their ability to penetrate materials, x rays are used to capture the internal structure of objects. Methods such as computational tomography use x-ray radiographs from hundreds of projections, in order to reconstruct a three dimensional model of the object. In experimental environments, such as the National Ignition Facility and Omega-60, the availability of these views is scarce, and in many cases only consists of a single line of sight. Mathematical reconstruction of a 3D object from sparse views is an ill-posed inverse problem. These types of problems are typically solved by utilizing prior information. Neural networks have been used for the task of 3D reconstruction as they are capable of encoding and leveraging this prior information. We utilize half a dozen, different convolutional neural networks to produce different 3D representations of ICF implosions from the experimental data. Deep supervision is utilized to train a neural network to produce high-resolution reconstructions. These representations are used to track 3D features of the capsules, such as the ablator, inner shell, and the joint between shell hemispheres. Machine learning, supplemented by different priors, is a promising method for 3D reconstructions in ICF and x-ray radiography, in general.

Wolfe, Bradley T. (ORCID:0000000268301614)↗
DOE OSTI2023

The multiwavelength view of shocks in the fastest nova V1674 Her

Classical novae are shock-powered multiwavelength transients triggered by a thermonuclear runaway on an accreting white dwarf. V1674 Her is the fastest nova ever recorded (time to declined by two magnitudes is t 2 = 1.1 d) that challenges our understanding of shock formation in novae. We investigate the physical mechanisms behind nova emission from GeV γ-rays to cm-band radio using coordinated Fermi-LAT, NuSTAR, Swift, and VLA observations supported by optical photometry. Fermi-LAT detected short-lived (18 h) 0.1–100 GeV emission from V1674 Her that appeared 6 h after the eruption began; this was at a level of (1.6 ± 0.4) × 10 −6 photons cm −2 s −1 . Eleven days later, simultaneous NuSTAR and Swift X-ray observations revealed optically thin thermal plasma shock-heated to k $T$ shock = 4 keV. The lack of a detectable 6.7 keV Fe Kα emission suggests super-solar CNO abundances. The radio emission from V1674 Her was consistent with thermal emission at early times and synchrotron at late times. The radio spectrum steeply rising with frequency may be a result of either free-free absorption of synchrotron and thermal emission by unshocked outer regions of the nova shell or the Razin–Tsytovich effect attenuating synchrotron emission in dense plasma. The development of the shock inside the ejecta is unaffected by the extraordinarily rapid evolution and the intermediate polar host of this nova.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Shell structure of 43 S and collapse of the N = 28 shell closure

The single-particle structure of the N = 27 isotones provides insights into the shell evolution of neutron-rich nuclei from the doubly-magic 48 Ca toward the drip line. 43 S was studied employing the one-neutron knockout reaction from a radioactive 44 S beam. Using a combination of prompt and delayed γ-ray spectroscopy the level structure of 43 S was clarified. Momentum distributions were analyzed and allowed for spin and parity assignments. The deduced spectroscopic factors show that the 44 S ground-state configuration has a strong intruder component. Here, the results were confronted with shell model calculations using two effective interactions. General agreement was found between the calculations, but strong population of states originating from the removal of neutrons from the 2p 3/2 orbital in the experiment indicates that the breakdown of the N = 28 magic number is more rapid than the theoretical calculations suggest.

39 ≤ A ≤ 58↗
DOE OSTI2020

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Semilocal density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture intermediate-range vdW effects responsible for equilibrium bonds between neighboring small closed-shell subsystems. The local density approximation (LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) underestimates it. The strongly constrained and appropriately normed (SCAN) meta-GGA often estimates it well. All of these semilocal functionals require an additive nonlocal correction such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture the long-range part. This work reports adsorption energies and the corresponding geometry of aromatic thiophene (C 4 H 4 S) bound to transition-metal surfaces. The adsorption process requires a genuine interplay of covalent and weak binding and requires a simultaneously accurate description of surface and adsorption energies with the correct prediction of the adsorption site. All these quantities must come from well-balanced short- and long-range correlation effects for a universally applicable method for weak interactions with chemical accuracy. Here, our methods indicate that the correct interplay is not present in any combination of recent meta-GGA's and rVV10. The simple short-range damping of the vdW correction scheme that is practically successful in the combination of GGA's and vdW approximations is less transferable in SCAN+rVV10 or in the revised version, revSCAN+rVV10. In addition, we present accurate random-phase-approximation-quality adsorption energies from a model based on the one of Zaremba and Kohn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

The finite element method in shell stability analysis.

A development of the finite element method for thin shell instability analysis is presented, covering three principal aspects: (1) representation of shell geometry, (2) representation of element behavior, and (3) algorithmic tools for solution of the large-order systems of nonlinear algebraic equations which characterize various phases of shell instability. Two shell elements are described, an arbitrary quadrilateral and a triangle, and numerical results are presented for two widely-employed comparison problems for linear (stable) analysis. Two shell problems which include instability effects are also solved.-

Gallagher, R. H.↗
NASA NTRS1974

Analytical techniques and instrumentation, a compilation

Procedures for conducting materials tests and structural analyses of aerospace components are presented as a part of the NASA technology utilization program. Some of the subjects discussed are as follows: (1) failures in cryogenic tank insulation, (2) friction characteristics of graphite and graphite-metal combinations, (3) evaluation of polymeric products in thermal-vacuum environment, (4) erosion of metals by multiple impacts with water, (5) mass loading effects on vibrated ring and shell structures, (6) nonlinear damping in structures, and (7) method for estimating reliability of randomly excited structures.

Source record↗
NASA NTRS1978

Finite element analysis of laminated plates and shells, volume 1

The finite element method is used to investigate the static behavior of laminated composite flat plates and cylindrical shells. The analysis incorporates the effects of transverse shear deformation in each layer through the assumption that the normals to the undeformed layer midsurface remain straight but need not be normal to the mid-surface after deformation. A digital computer program was developed to perform the required computations. The program includes a very efficient equation solution code which permits the analysis of large size problems. The method is applied to the problem of stretching and bending of a perforated curved plate.

Seide, P.↗
NASA NTRS1978

FORTRAN program for calculating coolant flow and metal temperatures of a full-coverage-film-cooled vane or blade

A computer program that calculates the coolant flow and the metal temperatures of a full-coverage-film-cooled vane or blade was developed. The analysis was based on compressible, one-dimensional fluid flow and on one-dimensional heat transfer and treats the vane or blade shell as a porous wall. The calculated temperatures are average values for the shell outer-surface area associated with each film-cooling hole row. A thermal-barrier coating may be specified on the shell outer surface, and centrifugal effects can be included for blade calculations. The program is written in FORTRAN 4 and is operational on a UNIVAC 1100/42 computer. The method of analysis, the program input, the program output, and two sample problems are provided.

Meitner, P. L.↗
NASA NTRS1980

A consistent set of trial functions for conical shells

A consistent approach is developed for the determination of trial functions for a class of shells of revolution. The trial functions satisfy the in-plane and out-of-plane boundary conditions at the shell ends and include the effects of tangential inertia. The resulting expressions converge rapidly for the problem of linear free vibration

El-Raheb, M.↗
NASA NTRS1981

The dynamics and control of large flexible space structures

The dynamics and attitude and shape control of very large, inherently flexible spacecraft systems were investigated. Increasingly more complex examples were examined, beginning with a uniform free-free beam, next a free-free uniform plate/platform and finally by considering a thin shallow spherical shell structure in orbit. The effects devices were modeled. For given sets of assumed actuator locations, the controllability of these systems was first established. Control laws for each of the actuators were developed based on decoupling techniques (including distributed modal control) pole placement algorithms and a application of the linear regulator problem for optical control theory.

Bainum, P. M.↗
NASA NTRS1985

Mass property control of a spin stabilized spacecraft with restrictive mission and weight constraints

In the primary experiment of the spin stabilized San Marco D/L spacecraft, the drag effects on a light spherical shell coupled to a relatively massive center body will be measured. To achieve the precise mass property control, the centroids of both the shell and the center body must coincide with each other and with the center of pressure of the shell. Precise spin balancing is needed for launch and orbital stability, and the deployable antennas need accurate alignment. Corrective measures, developed after the preliminary mass measurements showed flaws in the mass property control, are described in detail. Inertia booms and a yo-yo despin system were developed as add-on units, spin balance measurements about all three geometric axes were used to define weight minimized correction within the outer shell envelope, and boom tip mass differentials were optimized for the most favorable inertia ratio margin achievable within the mission weight constraints. The weight versus orbital lifetime trade-offs were also considered.

Lang, W. E.↗