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At least 271 records · Page 15

Interstellar absorption along the line of sight to Sigma Scorpii using Copernicus observations

From Copernicus observations of Sigma Sco, 57 individual lines of 11 elements plus the molecular species H2 and CO were identified. By using a profile-fitting technique, rather than curves of growth, it was possible to obtain column densities and Doppler b values for up to four separate components along this line of sight. Electron density in the major H I component was derived from the photoionization equilibrium of sulfur, obtaining, n(e) of about 0.3/cu cm. The neutral hydrogen density in the same component was also derived using fine-structure excitation of O I. An H II component is also present in which the electron density was n(e) about 20/cu cm. As a by-product of this analysis, previously undetermined oscillator strengths for two Mn II lines were obtained: for 1162.-017 A, f about 0.023 and for 1164.211 A, f about 0.0086.

Allen, M. M.↗

Two-phase flow numerical analysis of electrode geometry for alkaline water electrolyzers

Hydrogen is a promising component of a future energy-secure and efficient economy, but its competitiveness depends on reducing production costs. One strategy is to operate alkaline water electrolyzers at higher current densities to increase output. However, this intensifies performance losses due to gas bubble accumulation, which blocks transport pathways and deactivates electrochemically active surfaces. Enhancing bubble evacuation through electrode design is therefore essential. Previous studies have explored various approaches — such as modifying surface morphology, applying sonication or pressure modulation, and introducing surfactants — but these efforts have addressed a limited range of conditions due to the complexity of two-phase flow and electrode geometries. Experiments have also largely been focused on either cell level improvements, which lack the information necessary to isolate each contributing factor, or on modified geometries that are not relevant to practical cell operation. From a modeling perspective, conventional Eulerian multiphase models do not track the complex gas–liquid interfacial dynamics and often neglect surface tension and contact angle effects, reducing their predictive accuracy. To provide insights on the effects of different electrode geometries on the performance of alklaine water electrolyzers this work employs an immersed boundary volume-of-fluid method to simulate bubble behavior in 3D porous electrodes. Multiple base electrode geometries, typically used in practice, with varying porosity are evaluated under a constant surface gas generation rate. Simulation data is analyzed to quantify electrode gas coverage, bubble size dynamics and other relevant metrics. Results show that porosity strongly influences bubble accumulation on electrode surfaces, with higher porosity reducing gas coverage, and its not strictly dependent on the electrode geometry. However, the electrode’s base geometry significantly affects gas accumulation at the separator gap, independent of porosity. A foam electrode geometry resulted in the lowest gas coverage of all electrodes with a median volumetric gas coverage of 11%, but at the cost of a 70% reduction in active area compared with the largest surface area electrode, while gyroid electrodes showed the best trade-off between gas coverage, particularly at the separator surface, and electrochemically active area. In conclusion, the results highlight the need for holistic electrode design strategies.

Alkaline↗

Measurement of the scattering cross section of slow neutrons on liquid parahydrogen from neutron transmission

Liquid hydrogen is a dense Bose fluid whose equilibrium properties are both calculable from first principles using various theoretical approaches and of interest for the understanding of a wide range of questions in many-body physics. Unfortunately, the pair correlation function g(r) inferred from neutron scattering measurements of the differential cross section dσ/dΩ from different measurements reported in the literature are inconsistent. We have measured the energy dependence of the total cross section and the scattering cross section for slow neutrons with energies between 0.43 and 16.1 meV on liquid hydrogen at 15.6 K (which is dominated by the parahydrogen component) using neutron transmission measurements on the hydrogen target of the NPDGamma collaboration at the Spallation Neutron Source at Oak Ridge National Laboratory. The relationship between the neutron transmission measurement we perform and the total cross section is unambiguous, and the energy range accesses length scales where the pair correlation function is rapidly varying. At 1 meV our measurement is a factor of 3 below the data from previous work. We present evidence that these previous measurements of the hydrogen cross section, which assumed that the equilibrium value for the ratio of orthohydrogen and parahydrogen has been reached in the target liquid, were in fact contaminated with an extra nonequilibrium component of orthohydrogen. Liquid parahydrogen is also a widely used neutron moderator medium, and an accurate knowledge of its slow neutron cross section is essential for the design and optimization of intense slow neutron sources. Furthermore, we describe our measurements and compare them with previous work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Pilot Scale Water Gas Shift - Membrane Device for Hydrogen from Coal

The objectives of the project were to build pilot scale hydrogen separation systems for use in a gasification product stream. This device would demonstrate fabrication and manufacturing techniques for producing commercially ready facilities. The design was a 2 lb/day hydrogen device which included composite hydrogen separation membranes, a water gas shift monolith catalyst, and stainless steel structural components. Synkera Technologies was to prepare hydrogen separation membranes with metallic rims, and to adjust the alloy composition in their membranes to a palladium-gold composition which is sulfur resistant. Chart was to confirm their brazing technology for bonding the metallic rims of the composite membranes to their structural components and design and build the 2 lbs/day device incorporating membranes and catalysts. WRI prepared the catalysts and completed the testing of the membranes and devices on coal derived syngas. The reactor incorporated eighteen 2'' by 7'' composite palladium alloy membranes. These membranes were assembled with three stacks of three paired membranes. Initial vacuum testing and visual inspection indicated that some membranes were cracked, either in transportation or in testing. During replacement of the failed membranes, while pulling a vacuum on the back side of the membranes, folds were formed in the flexible composite membranes. In some instances these folds led to cracks, primarily at the interface between the alumina and the aluminum rim. The design of the 2 lb/day device was compromised by the lack of any membrane isolation. A leak in any membrane failed the entire device. A large number of tests were undertaken to bring the full 2 lb per day hydrogen capacity on line, but no single test lasted more than 48 hours. Subsequent tests to replace the mechanical seals with brazing have been promising, but the technology remains promising but not proven.

01 COAL, LIGNITE, AND PEAT↗

Lithium degradation in lithium–sulfur batteries: insights into inventory depletion and interphasial evolution with cycling

The promise of high energy density lithium–sulfur batteries with long cycle life is currently tempered by the rapid degradation of lithium-metal anodes with cycling. An in-depth understanding of the dynamical behavior in liquid electrolytes, including the mechanisms underlying depletion of lithium inventory and evolution of lithium interphases, is crucial to make Li–S batteries a reality. We use here an anode-free full cell configuration, pairing a Li 2 S cathode with a bare nickel current collector with no lithium metal on it, to quantitatively estimate the lithium inventory loss per cycle. Lithium inventory loss is shown to be the main factor limiting the overall cyclability of Li–S batteries. Time-of-flight secondary ion mass spectrometry measurements on the deposited lithium reveal the presence of substantial metallic lithium even after most of the active lithium inventory has been depleted. The trapped metallic lithium is rendered electrochemically inactive by the growth of a resistive electrolyte decomposition interphase on the lithium surface. The bulk of the deposited lithium is shown to be composed of various fully reduced interphasial components, including several hydrogen-containing species that show a substantial reduction in intensity with cycling. This indicates considerable gas evolution and is also correlated with the loss of lithium inventory. The use of an anode-free full cell configuration provides a framework for accurate assessment of the dynamics of lithium inventory depletion and characterization of the accompanying interphasial evolution with cycling. The insights gained will prove invaluable to the development of strategies for extending the cycle life of energy-dense Li–S batteries.

25 ENERGY STORAGE↗

Low energy electron microscopy and Auger electron spectroscopy studies of Cs-O activation layer on p-type GaAs photocathode

Work function, photoemission yield, and Auger electron spectra were measured on (001) p-type GaAs during negative electron affinity (NEA) surface preparation, surface degradation, and heating processes. The emission current sensitively depends on work function change and its dependence allows us to determine that the shape of the vacuum barrier was close to double triangular. Regarding the NEA surface degradation during photoemission, we discuss the importance of residual gas components the oxygen and hydrogen. We also found that gentle annealing (≤100 °C) of aged photocathodes results in a lower work function and may offer a patch to reverse the performance degradation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗

Decreasing the amplitude of macroscopic quantum fluctuations in the case of transient SRS

It is shown experimentally that, under the conditions of transient stimulated Raman scattering, pumping by two successive orthogonally polarised laser pulses makes it possible to reduce the amplitude of macroscopic quantum energy fluctuations of a Stokes pulse by a factor of 4 in comparison with single-shot pumping. An energy dispersion of 0.9 % for the first Stokes component is obtained in hydrogen at a relative energy dispersion of ytterbium laser pulses of 0.4 %. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Secondary structure determines electron transport in peptides

Proteins play a key role in biological electron transport, but the structure–function relationships governing the electronic properties of peptides are not fully understood. Despite recent progress, understanding the link between peptide conformational flexibility, hierarchical structures, and electron transport pathways has been challenging. Here, we use single-molecule experiments, molecular dynamics (MD) simulations, nonequilibrium Green’s function-density functional theory (NEGF-DFT), and unsupervised machine learning to understand the role of secondary structure on electron transport in peptides. Our results reveal a two-state molecular conductance behavior for peptides across several different amino acid sequences. MD simulations and Gaussian mixture modeling are used to show that this two-state molecular conductance behavior arises due to the conformational flexibility of peptide backbones, with a high-conductance state arising due to a more defined secondary structure (beta turn or 3 10 helices) and a low-conductance state occurring for extended peptide structures. These results highlight the importance of helical conformations on electron transport in peptides. Conformer selection for the peptide structures is rationalized using principal component analysis of intramolecular hydrogen bonding distances along peptide backbones. Molecular conformations from MD simulations are used to model charge transport in NEGF-DFT calculations, and the results are in reasonable qualitative agreement with experiments. Projected density of states calculations and molecular orbital visualizations are further used to understand the role of amino acid side chains on transport. Overall, our results show that secondary structure plays a key role in electron transport in peptides, which provides broad avenues for understanding the electronic properties of proteins.

Science & Technology - Other Topics↗

IS WX CEN A POSSIBLE TYPE Ia SUPERNOVA PROGENITOR WITH WIND-DRIVEN MASS TRANSFER?

WX Cen is one of a few compact binary supersoft X-ray sources (CBSS) in the Galaxy that is a possible Type Ia supernova (SN Ia) progenitor. The supersoft X-ray radiation is explained as hydrostatic nuclear burning on the surface of the white dwarf component that is accreting hydrogen from a stellar companion at a high rate. If the mass donor in this system has a low mass, as has been suggested in the literature, one would expect a high wind-driven mass transfer rate. In that case, the orbital period of the system should increase. To test this theoretical prediction, we have monitored the system photometrically since 2010. By using four newly determined eclipse timings together with those collected from the literature, we discovered that the orbital period is decreasing at a rate of dP/dt = -5.15 Multiplication-Sign 10{sup -7} days yr{sup -1}. The long-term decrease in the orbital period is contrary to the prediction that the system is powered by wind-driven accretion. It therefore seems plausible that the mass donor could be more massive than the white dwarf, and that the mass transfer is driven by the thermal instability of the donor star. This finding suggests that WX Cen is a key object to check the physical mechanisms of mass accretion in CBSS. The corresponding timescale of the period change is about P/P-dot {approx} 0.81 x 10{sup 6} yr, indicating that WX Cen may evolve into an SNe Ia within one million years in the Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗

Crystal structure of a 2:1 piroxicam–gentisic acid co-crystal featuring neutral and zwitterionic piroxicam molecules

A new 2:1 co-crystal of piroxicam and gentisic acid [systematic name: 4-hydroxy-1,1-dioxo- N -(pyridin-2-yl)-2 H -1λ 6 ,2-benzothiazine-3-carboxamide–2-(4-oxido-1,1-dioxo-2 H -1λ 6 ,2-benzothiazine-3-amido)pyridin-1-ium–2,5-dihydroxybenzoic acid, 2C 15 H 13 N 3 O 4 S·C 7 H 6 O 4 ] has been synthesized using a microfluidic platform and initially identified using Raman spectroscopy. In the co-crystal, one piroxicam molecule is in its neutral form and an intramolecular O—H...O hydrogen bond is observed. The other piroxicam molecule is zwitterionic (proton transfer from the OH group to the pyridine N atom) and two intramolecular N—H...O hydrogen bonds occur. The gentisic acid molecule shows whole-molecule disorder over two sets of sites in a 0.809(2):0.191(2) ratio. In the crystal, extensive hydrogen bonding between the components forms layers propagating in the ab plane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Crystal structure of hydroxy scandium nitrate chloride

Each Sc 3+ ion in the title salt, di-μ-hydroxido-bis[triaqua(nitrato-κ 2 O , O ′)scandium(III)] dichloride, [Sc 2 (NO 3 ) 2 (OH) 2 (H 2 O) 6 ]Cl 2 , is coordinated by a nitrate anion, two hydroxide ions and three water molecules to generate a distorted pentagonal–bipyramidal ScO 7 coordination polyhedron. The complete {[(NO 3 )(μ-OH)Sc(H 2 O) 3 ] 2 } 2+ ion is generated by crystallographic inversion symmetry. The nitrate anion binds in a bidentate fashion whereas the hydroxide ions are bridged between two Sc centers. Two charge-balancing Cl − ions are located in the outer sphere. In the extended structure, O—H...O and O—H...Cl hydrogen bonds connect the components into a three-dimensional network.

Sears, Jeremiah↗

Evaluation of Gas Retention in Waste Simulants: Tall Column Experiments

Gas generation in Hanford’s underground waste storage tanks can lead to gas accumulation within the layer of settled solids (sludge) at the tank bottom. The gas, which typically has hydrogen as the major component together with other flammable species, is formed principally by radiation-driven chemical reactions. Accumulation of these gases within the sludge in a waste tank is undesirable and limits the amount of tank volume for waste storage. Further, accumulation of large amounts of gas in the sludge may potentially result in an unacceptable release of the accumulated gas if the sludge-layer density is reduced to less than that of the overlying sludge or that of the supernatant liquid. Rapid release of large amounts of flammable gases could endanger personnel and equipment near the tank. For this reason, a thorough understanding of the circumstances that can lead to a potentially problematic gas accumulation in sludge layers is needed. To respond to this need, the Deep Sludge Gas Release Event Program (DSGREP) was commissioned to examine gas release behavior in sludges.

Gas Retention↗

Irradiation Programs and Test Plans to Assess High-Fluence Irradiation Assisted Stress Corrosion Cracking Susceptibility.

. Irradiation assisted stress corrosion cracking (IASCC) is a known issue in current reactors. In a 60 year lifetime, reactor core internals may experience fluence levels up to 15 dpa for boiling water reactors (BWR) and 100+ dpa for pressurized water reactors (PWR). To support a safe operation of our fleet of reactors and maintain their economic viability it is important to be able to predict any evolution of material behaviors as reactors age and therefore fluence accumulated by reactor core component increases. For PWR reactors, the difficulty to predict high fluence behavior comes from the fact that there is not a consensus of the mechanism of IASCC and that little data is available. It is however possible to use the current state of knowledge on the evolution of irradiated microstructure and on the processes that influences IASCC to emit hypotheses. This report identifies several potential changes in microstructure and proposes to identify their potential impact of IASCC. The susceptibility of a component to high fluence IASCC is considered to not only depends on the intrinsic IASCC susceptibility of the component due to radiation effects on the material but to also be related to the evolution of the loading history of the material and interaction with the environment as total fluence increases. Single variation type experiments are proposed to be performed with materials that are representative of PWR condition and with materials irradiated in other conditions. To address the lack of IASCC propagation and initiation data generated with material irradiated in PWR condition, it is proposed to investigate the effect of spectrum and flux rate on the evolution of microstructure. A long term irradiation, aimed to generate a well-controlled irradiation history on a set on selected materials is also proposed for consideration. For BWR, the study of available data permitted to identify an area of concern for long term performance of component. The efficiency of hydrogen water chemistry mitigation technology may decrease as fluence increases for high-stress intensity factors. This report describes a program plan to determine the efficiency of hydrogen water chemistry as a function of the stress intensity factor applied and fluence. The use of existing, available, materials and the generation of additional materials via irradiation in a research reactor are considered.

36 MATERIALS SCIENCE↗

Neutron Radiography and Computed Tomography of Biological Systems at the Oak Ridge National Laboratory's High Flux Isotope Reactor

Neutrons have historically been used for a broad range of biological applications employing techniques such as small-angle neutron scattering, neutron spin echo, diffraction, and inelastic scattering. Unlike neutron scattering techniques that obtain information in reciprocal space, attenuation-based neutron imaging measures a signal in real space that is resolved on the order of tens of micrometers. The principle of neutron imaging follows the Beer-Lambert law and is based on the measurement of the bulk neutron attenuation through a sample. Greater attenuation is exhibited by some light elements (most notably, hydrogen), which are major components of biological samples. Contrast agents such as deuterium, gadolinium, or lithium compounds can be used to enhance contrast in a similar fashion as it is done in medical imaging, including techniques such as optical imaging, magnetic resonance imaging, X-ray, and positron emission tomography. For biological systems, neutron radiography and computed tomography have increasingly been used to investigate the complexity of the underground plant root network, its interaction with soils, and the dynamics of water flux in situ. Moreover, efforts to understand contrast details in animal samples, such as soft tissues and bones, have been explored. This manuscript focuses on the advances in neutron bioimaging such as sample preparation, instrumentation, data acquisition strategy, and data analysis using the High Flux Isotope Reactor CG-1D neutron imaging beamline. The aforementioned capabilities will be illustrated using a selection of examples in plant physiology (herbaceous plant/root/soil system) and biomedical applications (rat femur and mouse lung).

Bilheux, Hassina↗

SAS-2 galactic gamma-ray results. 1: Diffuse emission

Continuing analysis of the data from the SAS-2 high energy gamma ray experiment has produced an improved picture of the sky at photon energies above 35 MeV. On a large scale, the diffuse emission from the galactic plane is the dominant feature observed by SAS-2. This galactic plane emission is most intense between galactic longitudes 310 deg and 45 deg, corresponding to a region within 7 kpc of the galactic center. Within the high-intensity region, SAS-2 observes peaks around galactic longitudes 315, 330, 345, 0, and 35 deg. These peaks appear to be correlated with galactic features and components such as molecular hydrogen, atomic hydrogen, magnetic fields, cosmic-ray concentrations, and photon fields.

Thompson, D. J.↗

Status of the NASA Space Power Program

The NASA Space Power Research and Technology Program has the objective to provide the technological basis for satisfying the nation's future needs regarding electrical power in space. The development of power sources of low mass and increased environmental resistance is considered. Attention is given to advances in the area of photovoltaic energy conversion, improved Ni-Cd battery components, a nickel-hydrogen battery, remotely activated silver-zinc and lithium-water batteries, the technology of an advanced water electrolysis/regenerative fuel cell system, aspects of thermal-to-electric conversion, environmental interactions, multi-kW low cost systems, and high-performance systems.

Mullin, J. P.↗