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DOE OSTI2025

Deriving Stable Peak Models to Fit Complex XPS Data From Cu Contaminated Pt Electrocatalysts

X-ray Photoelectron Spectroscopy spectra peak models, designed to partition photoemission signals emanating from different elements or chemical states within an atom, are fitted to data limited to an energy interval over which inelastically scattered photoemission signal can be estimated. While the choice of background approximation and line shapes of components to the peak model requires careful consideration, the energy interval used to define the data to which the peak model is optimized has a significant impact on the final peak model. The relationship between the background intensity and data intensity at the start and end of the energy interval dictates the line shapes used in the peak model. In this work, we devise a method to peak fit a complex overlapping Cu 3p and Pt 4f XPS peak structure to perform the elemental quantification. We first use an Al 2s peak to illustrate how background curves approach data at the limits of the energy interval over which the background is defined, influencing the analysis of XPS spectra. Next, we demonstrate the nature of interactions between specific line shapes (Voigt and pseudo-Voigt profiles) suitable for photoemission peaks and a specific background curve (Shirley) and a peak model is presented that includes components to the peak model that accommodates background intensity during fitting of the peak model to data. The peak model allowed for quantification of the contributions of Pt 4f peaks emanating from the substrate that exhibits strong asymmetry in the presence of the inhomogeneously distributed Cu species, mostly of Lorentzian character.

XPS↗

DOE OSTI2018

Exploring the Rich Potential Energy Surface of (H 2 O) 11 and Its Physical Implications

The rich potential energy surface of the water undecamer (H 2 O) 11 was explored with a basin hopping algorithm using a TIP 4 P potential and other methods followed by extensive ab initio MP2 minimizations and CCSD(T) corrections. This protocol yielded 17, 66, and 125 distinct isomers within 0.5, 1.0, and 2.0 kcal mol –1 of the complete basis set CCSD(T) global minimum, respectively. These isomers were categorized into 15 different families based on their oxygen framework and hydrogen bonding topology. Determination of the global minimum proved challenging because of the presence of many nearly isoenergetic isomers. The predicted global minimum varied among ab initio methods, density functionals, and model potentials, and it was sensitive to the choice of energy extrapolation schemes, higher-order CCSD(T) corrections, and inclusion of zero-point vibrational energy. In conclusion, the presence of a large number of nearly degenerate structures and the isomerization between them has manifested itself in the anomalous broadening of the heat capacity curve of the undecamer in simulations around the melting region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Energetic and Electronic Properties of AcX and LaX (X = O and F)

The bonding and spectroscopic properties of LaX and AcX (X = O and F) diatomic molecules were studied by highlevel ab initio CCSD(T) and SO-CASPT2 electronic structure calculations. Bond dissociation energies (BDEs) were calculated at the Feller−Peterson−Dixon (FPD) level. Potential energy curves and spectroscopic constants for the lowest-lying spin−orbit Ω states were obtained at the SO-CASPT2/aQ-DK level. A dense manifold of excited states was described for the monofluorides with the ground states well separated from the excited states. The spectroscopic parameters were in good agreement with those reported experimentally for LaO and LaF. For the diatomic molecules containing actinides, no experimental data of these parameters was found, but the results were consistent with other high-level calculations. The BDEs calculated at the FPD level were 791.3 (LaO), 705.2 (AcO), 650.0 (LaF), and 678.6 (AcF) kJ/ mol. The NBO analysis showed that the monofluorides are essentially ionic, which explains why the BDE(AcF) is higher than BDE(LaF); for the monoxides, covalent contributions involving the d orbitals of the metal and the p orbitals of the oxygen are stronger for LaO than AcO, which explains the higher BDE for LaO. Finally, the bond orders are predicted to be 2 for LaF and AcF, 3 for AcO, and higher than 3 for LaO.

Basis sets↗

DOE OSTI2019

The oxygen reduction reaction catalyzed by Synechocystis sp. PCC 6803 flavodiiron proteins

Photosynthetic flavodiiron (Flv) proteins bind flavin and non-heme Fe cofactors and catalyze the oxygen reduction reaction (ORR) coupled to oxidation of reduced pyridine nucleotides during photosynthetic growth. The activity of Flvs have also been observed to form an important catalytic redox loop with water oxidation necessary for preserving photosynthetic electron transport function in cyanobacteria. To determine how these functions may be related, we investigated the kinetic properties of Flv1 and Flv3 from Synechocystis sp. PCC 6803. Under an oxygen atmosphere, Flv1 and Flv3 were found to catalyze ORR with either NADH or NADPH as the electron donor. Reaction velocity curves were sigmoidal and Flv binding of NAD(P)H was cooperative. Based on mass spectrometry generated structural models, each Flv assembles as a homodimer with two oxidoreductase domains capable of binding two molecules of NAD(P)H per subunit, and the flavins are arranged to support electron transfer to the diiron sites for oxygen reduction. Titrations with NAD(P)H resulted in reduction of the diiron site without the accumulation of stable, reduced flavin intermediates. Altogether, the results provide new insights on the properties of Flv1 and Flv3 that enable tight control of reactivity for the complete reduction of oxygen to water, and in this capacity help preserve photosynthetic electron transport function.

09 BIOMASS FUELS↗

DOE OSTI2014

Comment on “Magnetic field mediated low-temperature resistivity upturn in electron-doped La{sub 1−x}Hf{sub x}MnO{sub 3} manganite oxides” [J. Appl. Phys. 112, 123710 (2012)]

In a recent paper, Guo et al. [J. Appl. Phys. 112, 123710 (2012)] reported on characteristic features of the temperature (T) and magnetic field (H) dependences of electrical resistivity (ρ) in polycrystalline La{sub 1−x}Hf{sub x}MnO{sub 3} (x = 0.2 and 0.3) manganites. In particular, shallow minima were observed at some T{sub min} below 100 K on ρ(T) curves. Application of an external H ≤ 5 T leads first to a decrease in the T{sub min} value, while this value increases notably at H > 0.75 T. The authors attributed this complex behavior to competitive electron-electron interaction and Kondo-like spin dependent scattering of carriers. It is shown in the comment that such interpretation is very questionable due to the fundamental inapplicability of this approach for analysis of low-T conductivity in polycrystalline manganites. It seems that the most likely reason for the appearance of the low temperature minima on ρ(T) curves and their evolution upon field application is the well known grain boundary effects in magnetically and structurally inhomogeneous samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

A comparative study on charge carrier recombination across the junction region of Cu{sub 2}ZnSn(S,Se){sub 4} and Cu(In,Ga)Se{sub 2} thin film solar cells

A comparative study with focusing on carrier recombination properties in Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) and the CuInGaSe{sub 2} (CIGS) solar cells has been carried out. For this purpose, electroluminescence (EL) and also bias-dependent time resolved photoluminescence (TRPL) using femtosecond (fs) laser source were performed. For the similar forward current density, the EL-intensity of the CZTSSe sample was obtained significantly lower than that of the CIGS sample. Primarily, it can be attributed to the existence of excess amount of non-radiative recombination center in the CZTSSe, and/or CZTSSe/CdS interface comparing to that of CIGS sample. In case of CIGS sample, TRPL decay time was found to increase with the application of forward-bias. This can be attributed to the reduced charge separation rate resulting from the reduced electric-field at the junction. However, in CZTSSe sample, TRPL decay time has been found almost independent under the forward and reverse-bias conditions. This phenomenon indicates that the charge recombination rate strongly dominates over the charge separation rate across the junction of the CZTSSe sample. Finally, temperature dependent V{sub OC} suggests that interface related recombination in the CZTSSe solar cell structure might be one of the major factors that affect EL-intensity and also, TRPL decay curves.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Finite Element Based Full-Life Cyclic Stress Analysis of 316 Grade Nuclear Reactor Stainless Steel Under Constant, Variable, and Random Fatigue Loading

Although S~N curve-based approaches are widely followed for fatigue evaluation of nuclear reactor components and other safety critical structural systems, there is a chance of large uncertainty in estimated fatigue lives. This uncertainty may be reduced by using a more mechanistic approach such as physics based three-dimensional (3D) finite element (FE) methods. In a recent paper (Barua et al., 2018, ASME J. Pressure Vessel Technol., 140(1), p. 011403), a fully mechanistic fatigue modeling approach which is based on time-dependent stress–strain evolution of material over the entire fatigue life was presented. Based on this approach, FE-based cyclic stress analysis was performed on 316 nuclear grade reactor stainless steel (SS) fatigue specimens, subjected to constant, variable, and random amplitude loading, for their entire fatigue lives. The simulated results are found to be in good agreement with experimental observation. An elastic-plastic analysis of a pressurized water reactor (PWR) surge line (SL) pipe under idealistic fatigue loading condition was performed and compared with experimental results.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The vecro hypothesis

We consider three fundamental issues in quantum gravity: (a) the black hole information paradox (b) the unboundedness of entropy that can be stored inside a black hole horizon (c) the relation between the black hole horizon and the cosmological horizon. With help from the small corrections theorem, we convert each of these issues into a sharp conflict. We then argue that all three conflicts can be resolved by the following hypothesis: the vacuum wave functional of quantum gravity contains a “vecro” component made of virtual fluctuations of configurations of the same type that arise in the fuzzball structure of black hole microstates. Further, if we assume that causality holds to leading order in gently curved spacetime, then we must have such a vecro component in order to resolve the above conflicts. The term vecro stands for “Virtual Extended Compression-Resistant Object”, and characterizes the nature of the vacuum fluctuations that resolve the puzzles. It is interesting that puzzle (c) may relate the role of quantum gravity in black holes to observations in the sky.

Astronomy & Astrophysics↗

DOE OSTI2020

Resonant Frequency Derived from the Rayleigh-Wave Dispersion Image: The High-Impedance Boundary Problem

In this work, we present a simple and automated approach to estimate primary site-response resonance, layer thickness, and shear-wave velocity directly from a dispersion image for a layer over half-space problem. We demonstrate this for high-impedance boundary conditions that lie in the upper tens of meters. Our approach eliminates the need for time-consuming dispersion curve picking and 1D shear-wave velocity inversion for large data volumes that can capture velocity structure in profile. We highlight important relationships between dispersion characteristics and resonance parameters through synthetic modeling and field data acquired over Atlantic Coastal Plain sediments. In this environment, shallow soil conditions are critical to accurately estimate earthquake site response. We suggest that this image processing approach can be applied to a range of high-impedance conditions, at a range of scales, or can provide model constraints for more complex velocity structures.

58 GEOSCIENCES↗

DOE OSTI2016

The Milky Way’s hot gas kinematics: Signatures in current and future O vii absorption line observations

Detections of z ≈ 0 oxygen absorption and emission lines indicate the Milky Way hosts a hot (∼10{sup 6} K), low-density plasma extending ≳50 kpc into the Mily Way’s halo. Current X-ray telescopes cannot resolve the line profiles, but the variation of their strengths on the sky constrains the radial gas distribution. Interpreting the O vii Kα absorption line strengths has several complications, including optical depth and line of sight velocity effects. Here, we present model absorption line profiles accounting for both of these effects to show the lines can exhibit asymmetric structures and be broader than the intrinsic Doppler width. The line profiles encode the hot gas rotation curve, the net inflow or outflow of hot gas, and the hot gas angular momentum profile. We show how line of sight velocity effects impact the conversion between equivalent width and the column density, and provide modified curves of growth accounting for these effects. As an example, we analyze the LMC sight line pulsar dispersion measure and O vii equivalent width to show the average gas metallicity is ≳0.6Z{sub ⊙} and b ≳ 100 km s{sup −1}. Determining these properties offers valuable insights into the dynamical state of the Milky Way’s hot gas, and improves the line strength interpretation. We discuss future strategies to observe these effects with an instrument that has a spectral resolution of about 3000, a goal that is technically possible today.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

Shielded silicon gate complementary MOS integrated circuit.

An electrostatic shield for complementary MOS integrated circuits was developed to minimize the adverse effects of stray electric fields created by the potentials in the metal interconnections. The process is compatible with silicon gate technology. N-doped polycrystalline silicon was used for all the gates and the shield. The effectiveness of the shield was demonstrated by constructing a special field plate over certain transistors. The threshold voltages obtained on an oriented silicon substrate ranged from 1.5 to 3 V for either channel. Integrated inverters performed satisfactorily from 3 to 15 V, limited at the low end by the threshold voltages and at the high end by the drain breakdown voltage of the n-channel transistors. The stability of the new structure with an n-doped silicon gate as measured by the shift in C-V curve under 200 C plus or minus 20 V temperature-bias conditions was better than conventional aluminum gate or p-doped silicon gate devices, presumably due to the doping of gate oxide with phosphorous.

Lin, H. C.↗

NASA NTRS1975

Vertical temperature and density patterns in the Arctic mesosphere analyzed as gravity waves

Rocket soundings conducted from high latitude sites in the Arctic mesosphere are described. Temperature and wind profiles and one density profile were observed independently to obtain the thermodynamic structure, the wind structure, and their interdependence in the mesosphere. Temperature profiles from all soundings were averaged, and a smooth curve (or series of smooth curves) drawn through the points. A hydrostatic atmosphere based on the average, measured temperature profile was computed, and deviations from the mean atmosphere were analyzed in terms of gravity wave theory. The vertical wavelengths of the deviations were 10-20 km, and the wave amplitudes slowly increased with height. The experimental data were matched by calculated gravity waves having a period of 15-20 minutes and a horizontal wavelength of 60-80 km. The wind measurements are consistent with the thermodynamic measurements. The results also suggest that gravity waves travel from East to West with a horizontal phase velocity of approximately 60 m sec-1.

Eberstein, I. J.↗

NASA NTRS1977

The structure of eight globular clusters

Star counts on short-exposure plates are presented for eight globular clusters. The data are given to several limiting magnitudes for each cluster. Projected radial distributions are determined from the star counts; no significant segregation is observed among the distributions to various limiting magnitudes. The structural parameters of the clusters (core radii and concentration factors) are determined from best-fitting King curves to the observed distributions. The central densities, total masses, central escape velocities, and relaxation times are also calculated. NGC 6093 (M80) and NGC 7099 (M30) have dense compact stellar cores, similar to the established globular X-ray sources. Upper limits are given for the masses of possible central black holes in the eight clusters.

Bahcall, N. A.↗

NASA NTRS1979

X-ray investigation of molten crystal hydrates H2SO4(nH2O) and HNO3(nH2O)

Integral analysis of the intensity of the electron density distribution curve in molten crystal hydrates provided by X-ray analysis, permits the following conclusions on the structure of the complex SO and NO ions, and the short-range order in the structure of the solution. The SO4 ion in the solution has a tetrahedral structure with an S to O distance equal to 1.5 A. For the NO3 in the solution, a planar triangular shape is probable, with an N to O distance equal to 1.2 A. Preferential distances between each of the oxygens of the SO ion and the nearest molecules of water proved near to the corresponding distances in solid crystal hydrates. For an (H2SO4)(H2O) solution, the average number of water molecules surrounding each oxygen atom of the SO4 (--) ion was on the order of 1.3 molecules. Hence the preferential distances between the water molecules and the oxygen atoms of the SO ion, and the preference of their mutual position, correspond to the fixed position of these same elements of the structure in the solid crystal hydrate.

Romanova, A. V.↗

NASA NTRS1979

Coolant tube curvature effects on film cooling as detected by infrared imagery

Reported herein are comparative thermal film cooling footprints observed by infrared imagery from straight, curved and looped coolant tube geometries. It was hypothesized that the difference in secondary flow and turbulence structure of flow through these three tubes should influence the mixing properties between the coolant and mainstream. The coolant was injected across an adiabatic plate through a hole angled at 30 deg to the surface in line with the free stream flow. The data cover a range of blowing rates from 0.37 to 1.25 (mass flow per unit area of coolant divided by free stream). Average temperature difference between coolant and tunnel air was 25 C. Data comparisons confirmed that coolant tube curvature significantly influences film cooling effectiveness.

Papell, S. S.↗

NASA NTRS1983

Closed coronal structures. V - Gasdynamic models of flaring loops and comparison with SMM observations

A time-dependent one-dimensional code incorporating energy, momentum and mass conservation equations, and taking the entire solar atmospheric structure into account, is used to investigate the hydrodynamic response of confined magnetic structures to strong heating perturbations. Model calculation results are compared with flare observations which include the light curves of spectral lines formed over a wide range of coronal flare temperatures, as well as determinations of Doppler shifts for the high temperature plasma. It is shown that the numerical simulation predictions are in good overall agreement with the observed flare coronal plasma evolution, correctly reproducing the temporal profile of X-ray spectral lines and their relative intensities. The predicted upflow velocities support the interpretation of the blueshifts as due to evaporation of chromospheric material.

Peres, G.↗

NASA NTRS1986

Infrared imaging and photometry of Comet Giacobini-Zinner

Infrared images and photometry were obtained to determine the spatial distribution and physical characteristics (temperature, albedo, size distribution, total mass, etc.) of the grains in the coma of Comet GZ. A 10.8 m image of Comet GZ obtained on August 4 represents the first groundbased thermal-infrared image of a Comet. Among the most significant results are: (1)An estimate of the number of grains that the ICE spacecraft must have encountered, which led the plasma wave team to conclude that they could only detect impacts on the antennae and not on the whole body of the ICE spacecraft; (2)The discovery of a population of large grains (radius > 100 micrometer), not observed in most other comets, which formed a curved tail near the nucleus (within 80 arcsec or 34,000 km); and (3)the detection of structure in the spatial distribution in the coma of the particle albedo, which was tentatively attributed to the presence of very fluffy grains which are likely to have multiple internal scattering of incident sunlight. The albedo map of Comet GZ was obtained by combining the 10.8 micrometer image shown with a simultaneous image taken at 0.68 micrometer, a bandpass which isolates the scattered continuum.

Campins, H.↗

NASA NTRS1985

Shape design sensitivity analysis using domain information

A numerical method for obtaining accurate shape design sensitivity information for built-up structures is developed and demonstrated through analysis of examples. The basic character of the finite element method, which gives more accurate domain information than boundary information, is utilized for shape design sensitivity improvement. A domain approach for shape design sensitivity analysis of built-up structures is derived using the material derivative idea of structural mechanics and the adjoint variable method of design sensitivity analysis. Velocity elements and B-spline curves are introduced to alleviate difficulties in generating domain velocity fields. The regularity requirements of the design velocity field are studied.

Seong, Hwal-Gyeong↗