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DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

The eROSITA Final Equatorial-Depth Survey (eFEDS): The AGN catalog and its X-ray spectral properties

The eROSITA Final Equatorial Depth Survey (eFEDS), observed with eROSITA ahead of its planned 4-yr all-sky survey, is the largest contiguous-field X-ray survey at present. It yielded a large sample of X-ray sources with very rich multiband photometric and spectroscopic coverage. We present here the eFEDS active galactic nuclei (AGN) catalog and the eROSITA X-ray spectral properties of the eFEDS sources. Using a Bayesian method, we performed a systematic X-ray spectral analysis for all the eFEDS sources. We adopted multiple spectral models, including single-component power-law or hot-plasma models and double-component models of a power law plus soft excess. We investigated the capacity of eROSITA X-ray spectra for constraining AGN spectral shapes through a detailed analysis of the posterior parameter probability distribution functions. Hierarchical Bayesian modeling was used to recover the spectral parameter distribution of the sample. The source fluxes and luminosities were measured from the posterior of the spectral fitting. The eFEDS AGN catalog (22 079 sources) comprises ~80% of the eFEDS point sources. Despite a large number of faint sources, our spectral fitting provides reasonable measurements of spectral shapes and intrinsic luminosities for a majority of the sources. Because of sample selection bias, this AGN catalog is dominated by X-ray unobscured sources, with an obscured (logN H > 21.5) fraction of 8%; the power-law emission of the hot corona is also relatively soft, with a typical slope of 2.0. For type-I AGN, the X-ray emission is well correlated with the UV emission with the usual anticorrelation between the X-ray to UV spectral slope α OX and the UV luminosity. The X-ray spectral properties measured with various models are presented for all the eFEDS sources.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Multipole moments are the first-order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory prediction of molecular multipole moments thus characterizes errors in modeling the electron density itself, as well as the performance in describing molecules interacting with external electric fields. However, only the lowest non-zero moment is translationally invariant, making the higher-order moments origin-dependent. Therefore, instead of using the 3 × 3 quadrupole moment matrix, we utilize the translationally invariant 3 × 3 matrix of second cumulants (or spatial variances) of the electron density as the quantity of interest (denoted by K). The principal components of K are the square of the spatial extent of the electron density along each axis. A benchmark dataset of the principal components of K for 100 small molecules at the coupled cluster singles and doubles with perturbative triples at the complete basis set limit is developed, resulting in 213 independent K components. The performance of 47 popular and recent density functionals is assessed against this Var213 dataset. Several functionals, especially double hybrids, and also SCAN and SCAN0 predict reliable second cumulants, although some modern, empirically parameterized functionals yield more disappointing performance. The H, Li, and Be atoms, in particular, are challenging for nearly all methods, indicating that future functional development could benefit from the inclusion of their density information in training or testing protocols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Plasticity of the Arabidopsis leaf lipidome and proteome in response to pathogen infection and heat stress

Abstract Plants must cope with a variety of stressors during their life cycle, and the adaptive responses to these environmental cues involve all cellular organelles. Among them, comparatively little is known about the contribution of cytosolic lipid droplets (LDs) and their core set of neutral lipids and associated surface proteins to the rewiring of cellular processes in response to stress. Here, we analyzed the changes that occur in the lipidome and proteome of Arabidopsis (Arabidopsis thaliana) leaves after pathogen infection with Botrytis cinerea or Pseudomonas syringae, or after heat stress. Analyses were carried out in wild-type plants and the oil-rich double mutant trigalactosyldiacylglycerol1-1 sugar dependent 1-4 (tgd1-1 sdp1-4) that allowed for an allied study of the LD proteome in stressed leaves. Using liquid chromatography-tandem mass spectrometry-based methods, we showed that a hyperaccumulation of the primary LD core lipid TAG is a general response to stress and that acyl chain and sterol composition are remodeled during cellular adaptation. Likewise, comparative analysis of the LD protein composition in stress-treated leaves highlighted the plasticity of the LD proteome as part of the general stress response. We further identified at least two additional LD-associated proteins, whose localization to LDs in leaves was confirmed by confocal microscopy of fluorescent protein fusions. Taken together, these results highlight LDs as dynamic contributors to the cellular adaptation processes that underlie how plants respond to environmental stress.

Plant Sciences↗

NASA NTRS1982

Holograms for laser diode: Single mode optical fiber coupling

The low coupling efficiency of semiconductor laser emissions into a single mode optical fibers place a severe restriction on their use. Associated with these conventional optical coupling techniques are stringent alignment sensitivities. Using holographic elements, the coupling efficiency may be increased and the alignment sensitivity greatly reduced. Both conventional and computer methods used in the generation of the holographic couplers are described and diagrammed. The reconstruction geometries used are shown to be somewhat restrictive but substantially less rigid than their conventional optical counterparts. Single and double hologram techniques are examined concerning their respective ease of fabrication and relative merits.

Fuhr, P. L.↗

NASA NTRS1983

Solar wind disturbances caused by solar flares - Equatorial plane

The propagation of solar wind disturbances caused by single, double and six successive flares in the dipolar and quadrupolar patterns of the interplanetary magnetic field (IMF) and the associated solar wind flow is studied. This study is based on a kinematic and empirical method developed by Hakamada and Akasofu (1982). Each flare is characterized by six parameters (such as the highest speed flow, its extent and duration). The successive IMF patterns in the equatorial plane of the heliosphere during a time span of 0.5-60 days after flares are presented for a variety of flares. The solar wind speed and IMF magnitude are given as a function of distance along a radial line fixed in space and also as a function of time at several points fixed in space (simulating approximately space probe observations). Some of the results are qualitatively compared with recent space probe observations, demonstrating fair similarity with the observed time profiles of solar wind speed variations over a wide range of both distances (0-10 AU) and time spans (60 days). The method provides a first-order construction, temporal and spatial, of flare-induced shocks and their multiple interactions with each other, as well as with the corotating interaction regions.

Akasofu, S.-I.↗

NASA NTRS1985

Effects of strain rate on delamination fracture toughness of graphite/epoxy

The objective of this paper is to evaluate various experimental techniques and analysis methods for the characterization of interlaminar fracture toughness, and to determine the effects of strain rate on that property for a graphite/epoxy composite. Mode I interlaminar fracture was investigated by means of a double-cantilever beam (DCB) specimen for AS-4/3501-6 graphite/epoxy. Hinged tabs were used to insure unrestrained rotation at the free ends. Specimens were loaded at quasi-static deflection rates of up to 8.5 mm/s corresponding to crack extension rates of over 51 mm/s. Crack extension was monitored by means of strain gages mounted on the surface of the specimen, or a conductive-paint circuit attached to the edge of the DCB specimen. Continuous records were obtained of load, deflection, and crack extension for determination of the strain energy release rate. The latter was expressed as a power law of the crack extension velocity. Results indicate that the strain energy release rate increases with crack velocity by up to 28 percent for the range of rates considered.

Daniel, I. M.↗

NASA NTRS1985

Fuel containment and damage tolerance in large composite primary aircraft structures. Phase 2: Testing

Technical issues associated with fuel containment and damage tolerance of composite wing structures for transport aircraft were investigated. Material evaluation tests were conducted on two toughened resin composites: Celion/HX1504 and Celion/5245. These consisted of impact, tension, compression, edge delamination, and double cantilever beam tests. Another test series was conducted on graphite/epoxy box beams simulating a wing cover to spar cap joint configuration of a pressurized fuel tank. These tests evaluated the effectiveness of sealing methods with various fastener types and spacings under fatigue loading and with pressurized fuel. Another test series evaluated the ability of the selected coatings, film, and materials to prevent fuel leakage through 32-ply AS4/2220-1 laminates at various impact energy levels. To verify the structural integrity of the technology demonstration article structural details, tests were conducted on blade stiffened panels and sections. Compression tests were performed on undamaged and impacted stiffened AS4/2220-1 panels and smaller element tests to evaluate stiffener pull-off, side load and failsafe properties. Compression tests were also performed on panels subjected to Zone 2 lightning strikes. All of these data were integrated into a demonstration article representing a moderately loaded area of a transport wing. This test combined lightning strike, pressurized fuel, impact, impact repair, fatigue and residual strength.

Sandifer, J. P.↗

NASA NTRS1991

Control system failure monitoring using generalized parity relations

Many applications require that a control system must be tolerant to the failure of its components. This is especially true for large space-based systems that must work unattended and with long periods between maintenance. Fault tolerance can be obtained by detecting the failure of the control system component, determining which component has failed, and reconfiguring the system so that the failed component is isolated from the controller. Component failure detection experiments that were conducted on an experimental space structure, the NASA Langley Mini-Mast are presented. Two methodologies for failure detection and isolation (FDI) exist that do not require the specification of failure modes and are applicable to both actuators and sensors. These methods are known as the Failure Detection Filter and the method of Generalized Parity Relations. The latter method was applied to three different sensor types on the Mini-Mast. Failures were simulated in input-output data that were recorded during operation of the Mini-Mast. Both single and double sensor parity relations were tested and the effect of several design parameters on the performance of these relations is discussed. The detection of actuator failures is also treated. It is shown that in all the cases it is possible to identify the parity relations directly from input-output data. Frequency domain analysis is used to explain the behavior of the parity relations.

Vanschalkwyk, Christiaan Mauritz↗

NASA NTRS2000

Follow on Validation of Force-Limited Vibration Testing

A second sounding rocket experiment was performed in the summer of 1998 in a continuing effort to validate the force limits techniques used in random vibration tests. The accuracy of the force limiting prediction techniques has not clearly been sufficiently confirmed with in-flight data as of this time. The flight was on board one of the BlackBrant series of sounding rockets. This vehicle is the one most commonly used for suborbital scientific payloads by NASA. An aluminum double deck structure simulating a dynamic source and load was flown. The hardware was instrumented with accelerometers and force sensors that measured input acceleration, forces and acceleration responses on the load. Force limiting analysis methods are compared with the flight measurements in order to evaluate analysis predictions methods and test procedures. This sounding rocket flight is the second in a series of flights that will be performed.

Kaufman, Daniel S.↗

NASA NTRS2005

Application of Parallel Adjoint-Based Error Estimation and Anisotropic Grid Adaptation for Three-Dimensional Aerospace Configurations

This paper demonstrates the extension of error estimation and adaptation methods to parallel computations enabling larger, more realistic aerospace applications and the quantification of discretization errors for complex 3-D solutions. Results were shown for an inviscid sonic-boom prediction about a double-cone configuration and a wing/body segmented leading edge (SLE) configuration where the output function of the adjoint was pressure integrated over a part of the cylinder in the near field. After multiple cycles of error estimation and surface/field adaptation, a significant improvement in the inviscid solution for the sonic boom signature of the double cone was observed. Although the double-cone adaptation was initiated from a very coarse mesh, the near-field pressure signature from the final adapted mesh compared very well with the wind-tunnel data which illustrates that the adjoint-based error estimation and adaptation process requires no a priori refinement of the mesh. Similarly, the near-field pressure signature for the SLE wing/body sonic boom configuration showed a significant improvement from the initial coarse mesh to the final adapted mesh in comparison with the wind tunnel results. Error estimation and field adaptation results were also presented for the viscous transonic drag prediction of the DLR-F6 wing/body configuration, and results were compared to a series of globally refined meshes. Two of these globally refined meshes were used as a starting point for the error estimation and field-adaptation process where the output function for the adjoint was the total drag. The field-adapted results showed an improvement in the prediction of the drag in comparison with the finest globally refined mesh and a reduction in the estimate of the remaining drag error. The adjoint-based adaptation parameter showed a need for increased resolution in the surface of the wing/body as well as a need for wake resolution downstream of the fuselage and wing trailing edge in order to achieve the requested drag tolerance. Although further adaptation was required to meet the requested tolerance, no further cycles were computed in order to avoid large discrepancies between the surface mesh spacing and the refined field spacing.

Lee-Rausch, E. M.↗

DOE OSTI2020

Engineering Active Fe Sites on Nickel–Iron Layered Double Hydroxide through Component Segregation for Oxygen Evolution Reaction

Nickel-iron layered double hydroxide (NiFe LDH) is a promising oxygen evolution reaction (OER) electrocatalyst under alkaline conditions. Much research has been performed to understand the structure-activity relationship of NiFe LDH under OER conditions. However, the specific role of the Fe species remains unclear and under debate. Herein, based on DFT calculations, it was discovered that the edge Fe sites show higher activity towards OER than either the edge Ni sites or lattice sites. Therefore, a facile acid-etching method was proposed to controllably induce the formation of edge Fe sites in NiFe LDH, and the obtained sample exhibited higher OER activity. X-ray absorption near edge structure and extended X-ray absorption fine structure analyses further revealed that the interaction of the edge Fe species with Ni is believed to contribute to the enhancement of the OER performance. This work provides a new understanding of the structure-activity relationship in NiFe LDH and offers a facile method for the design of efficient electrocatalysts in an alkaline environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Optimizing cloud motion estimation on the edge with phase correlation and optical flow

Abstract. Phase correlation (PC) is a well-known method for estimating cloud motion vectors (CMVs) from infrared and visible spectrum images. Commonly, phase shift is computed in the small blocks of the images using the fast Fourier transform. In this study, we investigate the performance and the stability of the blockwise PC method by changing the block size, the frame interval, and combinations of red, green, and blue (RGB) channels from the total sky imager (TSI) at the United States Atmospheric Radiation Measurement user facility's Southern Great Plains site. We find that shorter frame intervals, followed by larger block sizes, are responsible for stable estimates of the CMV, as suggested by the higher autocorrelations. The choice of RGB channels has a limited effect on the quality of CMVs, and the red and the grayscale images are marginally more reliable than the other combinations during rapidly evolving low-level clouds. The stability of CMVs was tested at different image resolutions with an implementation of the optimized algorithm on the Sage cyberinfrastructure test bed. We find that doubling the frame rate outperforms quadrupling the image resolution in achieving CMV stability. The correlations of CMVs with the wind data are significant in the range of 0.38–0.59 with a 95 % confidence interval, despite the uncertainties and limitations of both datasets. A comparison of the PC method with constructed data and the optical flow method suggests that the post-processing of the vector field has a significant effect on the quality of the CMV. The raindrop-contaminated images can be identified by the rotation of the TSI mirror in the motion field. The results of this study are critical to optimizing algorithms for edge-computing sensor systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Full-potential KKR within the removed-sphere method: A practical and accurate solution to the Poisson equation

Here an efficient and accurate generalization of the removed-sphere method (RSM) to solve the Poisson equation for total charge density in a solid with space-filling convex Voronoi polyhedra (VPs) and any symmetry is presented. The generalized RSM avoids the use of multipoles and VP shape functions for cellular integrals, which have associated ill-convergent large, double-internal L sums in spherical-harmonic expansions, so that fast convergence in single-L sums is reached. Our RSM adopts full Ewald formulation to work for all configurations or when symmetry breaking occurs, such as for atomic displacements or elastic constant calculations. The structure-dependent coefficients A L that define RSM can be calculated once for a fixed structure and speed up the whole self-consistent-field procedure. The accuracy and rapid convergence properties are confirmed using two analytic models, including the Coulomb potential and energy. We then implement the full-potential RSM using the Green's function Korringa-Kohn-Rostoker (KKR) method for real applications and compare the results with other first-principle methods and experimental data, showing that they are equally as accurate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2010

Thermographic Methods of Detecting Insulation Voids in Large Cryogenic Tanks

Four very large (900Kgal) cryogenic liquid hydrogen and oxygen storage tanks at Kennedy Space Center's LC-39 launch pads were constructed in 1965 to support the Apollo/Saturn V Program and continue to support the Space Shuttle Program. These double-walled spherical tanks with powdered insulation in the annular region, have received minimal refurbishment or even inspection over the years. As the Shuttle Program comes to an end we now have the time to perform limited refurbishment. Thermography has been used to monitor the state of insulation as one of the four tanks was drained of cryogen and warmed to ambient temperatures. An anomalous region of insulation detected previously with thermography was confirmed by visual inspections during this period. Thermal models and a comparison of images from the cold and warm tanks suggests that the anomalous region can be detected even without cryogen in the tank. The ability to detect and correct probable insulation voids prior to filling with cryogenic fluid can provide significant cost savings by reducing commodity boil-off over many years of use.

Arens, Ellen↗

NASA NTRS2004

Ordered Nanostructures Made Using Chaperonin Polypeptides

A recently invented method of fabricating periodic or otherwise ordered nanostructures involves the use of chaperonin polypeptides. The method is intended to serve as a potentially superior and less expensive alternative to conventional lithographic methods for use in the patterning steps of the fabrication of diverse objects characterized by features of the order of nanometers. Typical examples of such objects include arrays of quantum dots that would serve as the functional building blocks of future advanced electronic and photonic devices. A chaperonin is a double-ring protein structure having a molecular weight of about 60 plus or minus 5 kilodaltons. In nature, chaperonins are ubiquitous, essential, subcellular structures. Each natural chaperonin molecule comprises 14, 16, or 18 protein subunits, arranged as two stacked rings approximately 16 to 18 nm tall by approximately 15 to 17 nm wide, the exact dimensions depending on the biological species in which it originates. The natural role of chaperonins is unknown, but they are believed to aid in the correct folding of other proteins, by enclosing unfolded proteins and preventing nonspecific aggregation during assembly. What makes chaperonins useful for the purpose of the present method is that under the proper conditions, chaperonin rings assemble themselves into higher-order structures. This method exploits such higher-order structures to define nanoscale devices. The higher-order structures are tailored partly by choice of chemical and physical conditions for assembly and partly by using chaperonins that have been mutated. The mutations are made by established biochemical techniques. The assembly of chaperonin polypeptides into such structures as rings, tubes, filaments, and sheets (two-dimensional crystals) can be regulated chemically. Rings, tubes, and filaments of some chaperonin polypeptides can, for example, function as nano vessels if they are able to absorb, retain, protect, and release gases or chemical reagents, including reagents of medical or pharmaceutical interest. Chemical reagents can be bound in, or released from, such structures under suitable controlled conditions. In an example of a contemplated application, a two-dimensional crystal of chaperonin polypeptides would be formed on a surface of an inorganic substrate and used to form a planar array of nanoparticles or quantum dots. Through genetic engineering of the organisms used to manufacture the chaperonins, specific sites on the chaperonin molecules and, thus, on the two-dimensional crystals can be chemically modified to react in a specific manner so as to favor the deposition of the material of the desired nanoparticles or quantum dots. A mutation that introduces a cysteine residue at the desired sites on a chaperonin of Sulfolobus shibatae was used to form planar arrays of gold nanoparticles (see figure).

Trent, Jonathan↗

DOE OSTI2020

Characterization and integration of the singular test integrals in the method-of-moments implementation of the electric-field integral equation

In this paper, we characterize the logarithmic singularities arising in the method of moments from the Green’s function in integrals over the test domain, and we use two approaches for designing geometrically symmetric quadrature rules to integrate these singular integrands. These rules exhibit better convergence properties than quadrature rules for polynomials and, in general, lead to better accuracy with a lower number of quadrature points. In this work, we demonstrate their effectiveness for several examples encountered in both the scalar and vector potentials of the electric-field integral equation (singular, near-singular, and far interactions) as compared to the commonly employed polynomial scheme and the double Ma–Rokhlin–Wandzura (DMRW) rules, whose sample points are located asymmetrically within triangles.

42 ENGINEERING↗

DOE OSTI2020

Establishing charge-transfer excitons in 2D perovskite heterostructures

Charge-transfer excitons (CTEs) immensely enrich property-tuning capabilities of semiconducting materials. However, such concept has been remaining as unexplored topic within halide perovskite structures. Here, we report that CTEs can be effectively formed in heterostructured 2D perovskites prepared by mixing PEA 2 PbI 4 :PEA 2 SnI 4 , functioning as host and guest components. Remarkably, a broad emission can be demonstrated with quick formation of 3 ps but prolonged lifetime of ~0.5 μs. This broad PL presents the hypothesis of CTEs, verified by the exclusion of lattice distortion and doping effects through demonstrating double-layered PEA 2 PbI 4 /PEA 2 SnI 4 heterostructure when shearing-away PEA 2 SnI 4 film onto the surface of PEA 2 PbI 4 film by using hand-finger pressing method. The below-bandgap photocurrent indicates that CTEs are vital states formed at PEA 2 PbI 4 :PEA 2 SnI 4 interfaces in 2D perovskite heterostructures. Electroluminescence shows that CTEs can be directly formed with electrically injected carriers in perovskite LEDs. Clearly, the CTEs presents a new mechanism to advance the multifunctionalities in 2D perovskites.

36 MATERIALS SCIENCE↗