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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Elucidating the speciation of extracted lanthanides by diglycolamides

Many studies over the past few decades have been devoted to addressing the application of diglycolamides (DGAs) for hydrometallurgical-based, f-element separations. Work to date has shown the molecular structure of a DGA derivative can have a significant impact on intra-lanthanide partitioning patterns. More recent studies have pushed towards probing the structure function relationship of the lanthanide-DGA complex to enable the design of more efficient lanthanide separation systems. Spectroscopic techniques, such as UV–Visible, Fourier Transformed Infrared Spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR), and Extended X-ray Absorption Fine Structure (EXAFS), provide information regarding the inner-sphere coordination of a given lanthanide-DGA complex. Scattering techniques, such as Dynamic Light Scattering (DLS), Small-Angle X-ray Scattering (SAXS), and Small-Angle Neutron Scattering (SANS), address nanoscale structures including aggregate sizes and morphology. Here, this review assesses the current state-of-knowledge regarding lanthanide-DGA hydrometallurgical (i.e., solvent extraction systems) interrogated using spectroscopic and scattering techniques to characterize the extracted Ln 3+ DGA species. Of particular interest to this review is the impact of varied diluents, inclusion and variation of phase modifiers, and DGA derivatization on system characteristics. While there has been extensive literature on the application of DGAs for f-element separations, the literature lacks a collective assessment of the speciation of Ln 3+ in the organic phase. This review provides new insights into the field of DGA separations, explicitly with an application to intra-lanthanide separations. Specifically, this review illustrates the importance of both the co-extraction anion (Cl - , NO 3 - , or ClO 4 - ) as it pertains to both the aggregate size and Ln 3+ distribution coefficient. It is evident the ability of the anion to disrupt the hydrogen bonding network limits both aggregate size and distribution coefficients according to the Hoffmeister series. This suggests the importance of the large, softer anions with a low charge-to-surface area ratio on encouraging hydrogen bond interactions. In addition, the co-extracted cation (H + vs Na + ) is important for mitigating transfer of Ln 3+ from the aqueous to the organic phase through extensive hydrogen bonding networks. These networks are responsible for forming supramolecular aggregates where a change in morphology is observed with increasing concentrations of H + and/or Ln 3+ in the organic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ammonia-salt solvent promotes cellulosic biomass deconstruction under ambient pretreatment conditions to enable rapid soluble sugar production at ultra-low enzyme loadings

In this paper, we report a novel ammonia : ammonium salt solvent based pretreatment process that can rapidly dissolve crystalline cellulose into solution and eventually produce highly amorphous cellulose under near-ambient conditions. Pre-activating the cellulose I allomorph to its ammonia–cellulose swollen complex (or cellulose III allomorph) at ambient temperatures facilitated rapid dissolution of the pre-activated cellulose in the ammonia-salt solvent ( i.e. , ammonium thiocyanate salt dissolved in liquid ammonia) at ambient pressures. For the first time in reported literature, we used time-resolved in situ neutron scattering methods to characterize the cellulose polymorphs structural modification and understand the mechanism of crystalline cellulose dissolution into a ‘molecular’ solution in real-time using ammonia-salt solvents. We also used molecular dynamics simulations to provide insight into solvent interactions that non-covalently disrupted the cellulose hydrogen-bonding network and understand how such solvents are able to rapidly and fully dissolve pre-activated cellulose III. Importantly, the regenerated amorphous cellulose recovered after pretreatment was shown to require nearly ~50-fold lesser cellulolytic enzyme usage compared to native crystalline cellulose I allomorph for achieving near-complete hydrolytic conversion into soluble sugars. Lastly, we provide proof-of-concept results to further showcase how such ammonia-salt solvents can pretreat and fractionate lignocellulosic biomass like corn stover under ambient processing conditions, while selectively co-extracting ~80–85% of total lignin, to produce a highly digestible polysaccharide-enriched feedstock for biorefinery applications. Unlike conventional ammonia-based pretreatment processes ( e.g. , Ammonia Fiber Expansion or Extractive Ammonia pretreatments), the proposed ammonia-salt process can operate at near-ambient conditions to greatly reduce the pressure/temperature severity necessary for conducting effective ammonia-based pretreatments on lignocellulose.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

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↗
DOE OSTI2020

Deeply Virtual Compton Scattering on the Proton in Hall A at Jefferson Lab

The structure of nucleons as they are composed of quarks and gluons is not well understood. Non-perturbative methods (such as lattice-QCD) describing quark/gluon interactions are ongoing in development, but still cannot fully reproduce the structure of hadrons. Among the observables which describe longitudinal momentum and transverse position of partons, generalized parton distributions (GPDs) describe the correlations between the two, and are accessible through p(right-arrow e;e'y)p scattering experiments in the Bjorken limit when factorization holds. A complete understanding of these functions will help us to better understand the structure of nucleons. Experiment E12-06-114 was performed by JLab's DVCS Hall A Collaboration in 2014 and 2016. Using a polarized electron beam and a liquid hydrogen target, the collaboration measured cross sections for the exclusive reaction p(right-arrow e;e'y)p at xB=0.36, 0.48, and 0.60,3 .2 lte Q2 lte 9.00, and -1.28 lte t lte -0.69. This dissertation details the analysis and results of measuring the p(right-arrow e;e'y)p cross section at xB=0.48. The measured cross section results allow us to demonstrate the validity of factorization in our kinematic regime, and extract Compton Form Factor combinations important for understanding GPDs. Additionally, the cross section results are used to test existing GPD models, KM10a and KM15.

Johnson, Alexa N.↗
NASA NTRS1990

The diffuse ionized interstellar medium perpendicular to the plane of NGC 891

In an attempt to study the structure and the properties of the diffuse ionized interstellar medium perpendicular to the plane of disk galaxies researchers obtained H alpha images and spectra of NGC 891. Perhaps the most remarkable property of the H alpha emission line in NGC 891 is its extension out of the plane of the galaxy: researchers are able to measure the H alpha line out to more than 30 seconds (1.4 kpc) from the midplane. This means that the ionized hydrogen extends at least four times higher than the neutral hydrogen layer. An anomalously large scale-height for the ionized gas of approx. equals 1 kpc is also found in the Milky Way. The echelle spectra show a changing ratio of NII to H alpha. This excludes the possibility that the large scaleheight of the emission is due to scattering of disk emission by dust high above the plane. The z-extent of the H alpha emission is confirmed by the imaging result. The large z-extent of the ionized gas is confined to the inner half of the visible disk. In this inner region the H alpha distribution also shows a filamentary structure of the diffuse ionized medium. These filaments, sticking out of the plane, originate in HII regions in the plane. The H alpha image also shows a large scale asymmetry if the NE and SW parts of the disk are compared. The NE part is more prominent and extended in H alpha. The same asymmetry is also seen in the radio continuum distribution. This correlation between the diffuse ionized medium and the distribution of relativistic electrons is one example of a relation between star formation processes in the disk and the various components of the halo. Thermal filaments or spurs which are related to HII regions are also known in the Galaxy. These filamentary structures perpendicular to the galactic planes may represent the chimneys which result in the supernova dominated model of the Interstellar Medium by Norman and Ikeuchi (1989).

Dettmar, Ralf-Juergen↗
NASA NTRS1993

Design and fabrication of the All-Reflecting H-Lyman-alpha Coronagraph/Polarimeter

We have designed, analyzed, and are now fabricating an All-Reflecting H-Lyman-alpha Coronagraph/Polarimeter for solar research. This new instrument operates in a narrow bandpass centered at 215.7 A - the neutral hydrogen Ly-alpha line. It is shorter and faster than the telescope which produced solar Ly-alpha images as a part of the MSSTA payload that was launched on May 13, 1991. The Ly-alpha line is produced and linearly polarized in the solar corona by resonance scattering, and the presence of a magnetic field modifies this polarization according to the Hanle effect. The Lyman-alpha Coronagraph/Polarimeter instrument has been designed to measure coronal magnetic fields by interpreting, via the Hanle effect, the measured linear polarization of the coronal Ly-alpha line. Ultrasmooth mirrors, polarizers, and filters are being flow-polished for this instrument from CVD silicon carbide substrates. These optical components will be coated using advanced induced transmission and absorption thin film multilayer coatings to optimize the reflectivity and polarization properties at 1215.7 A. We describe some of the solar imaging results obtained with the MSSTA Lyman-alpha coronagraph. We also discuss the optical design parameters and fabrication plans for the All-Reflecting H-Lyman-alpha Coronagraph/Polarimeter.

Hoover, Richard B.↗
DOE OSTI2022

Inelastic Neutron Scattering from Thin Film Biaxially Oriented Polyethylene Terephthalate

Recent interest in emerging processes for polymer manufacturing and bio-based chemistries for direct chemical recycling/upcycling has motivated new research focused on a deeper understanding of atomic-scale polymer properties and how they influence macroscopic phenomena. Uncovering the fundamental properties of polymers that give rise to macroscopic behavior could enable new pathways for improved recyclability or utilization of alternative “greener” polymer analogues. In this study, the neutron vibrational spectrum was measured for a film of biaxially oriented polyethylene terephthalate (BoPET) using inelastic neutron scattering (INS), to investigate the relationship between the structure and dynamics of a widely used polymer. Compared to conventional spectroscopic techniques, the use of INS is advantageous for polymeric materials due to the absence of selection rules (i.e., all transitions are allowed), broad-band energy range, and considerable sensitivity to hydrogen modes. In order to distinguish the vibrational modes caused by trans and gauche rotational isomerism, the normal modes of vibration were calculated from a density functional theory-optimized structure of crystalline PET (cPET), representative of the all-trans state, and compared with INS from “highly crystalline” PET powder. Although in- and out-of-plane wagging of hydrogens on the ring structure exhibit significant contribution to both BoPET and cPET spectra, the wagging, rocking, and twisting modes of hydrogen on the ethylene glycol group are, in most cases, conformation-specific. These results were further rationalized by investigating the role of hyperconjugation in stabilizing both conformations using the natural bond order method. Here, through comparison of experimental and calculated INS results, this work provides the fundamental basis for discovering the role of structure and dynamics in shaping the macroscopic properties of PET and polymer analogues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamical structure factors of warm dense matter from time-dependent orbital-free and mixed-stochastic-deterministic density functional theory

Abstract We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using time-dependent orbital-free density functional theory (TD-OF-DFT) and mixed-stochastic-deterministic (mixed) Kohn Sham TD-DFT (KS TD-DFT). WDM is an intermediate phase of matter found in planetary cores and laser-driven experiments, where the accurate calculation of the DSF is critical for interpreting x-ray Thomson scattering measurements. Traditional TD-DFT methods, while highly accurate, are computationally expensive, motivating the exploration of TD-OF-DFT and mixed TD-KS-DFT as more efficient alternatives. We applied these methods to experimentally measured WDM systems, including solid-density aluminum and beryllium, compressed beryllium, and carbon–hydrogen mixtures. Our results show that TD-OF-DFT requires a dynamical kinetic energy potential in order to qualitatively capture the plasmon response. Additionally, it struggles with capturing bound electron contributions. In contrast, mixed TD-KS-DFT offers greater accuracy in distinguishing bound and free electron effects, aligning well with experimental data, though at a higher computational cost. This study highlights the trade-offs between computational efficiency and accuracy, demonstrating that TD-OF-DFT remains a valuable tool for rapid scans of parameter space, while mixed TD-KS-DFT should be preferred for high-fidelity simulations. Our findings provide insight into the future development of DFT methods for WDM and suggest potential improvements for TD-OF-DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fullerene Negative Ions: Formation and Catalysis

We first explore negative-ion formation in fullerenes C 44 to C 136 through low-energy electron elastic scattering total cross sections calculations using our Regge-pole methodology. Then, the formed negative ions C 44 – to C 136 – are used to investigate the catalysis of water oxidation to peroxide and water synthesis from H 2 and O 2 . The exploited fundamental mechanism underlying negative-ion catalysis involves hydrogen bond strength-weakening/breaking in the transition state. Density Functional Theory transition state calculations found C 60 – optimal for both water and peroxide synthesis, C 100 – increases the energy barrier the most, and C 136 – the most effective catalyst in both water synthesis and oxidation to H 2 O 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Momentum transfer interaction of a laser-produced plasma with a low-pressure background.

The expansion of a laser-produced metallic plasma into a photoionized hydrogen background has been experimentally studied. Langmuir probe and microwave diagnostics have detected an interaction front which decelerates with a dependence on background density and time consistent with a momentum coupling between the laser plasma and the ionized fraction of the background. An ion percursor has also been observed. Calculations of scattering cross sections indicate that multiple-encounter Coulomb scattering will dominate collisional momentum transfer. The leading edge of the laser plasma contains multiply charged ions of charge state z greater than or equal to 5, and collisional effects appear adequate to explain the principal features of the momentum coupling. The ion precursor may have a collisionless origin.

Koopman, D. W.↗
NASA NTRS1976

Pressure-induced absorption by H2 in the atmospheres of Jupiter and Saturn

Observations of the S(1) line of the pressure-induced fundamental band of H2 in the spectra of Saturn and Jupiter are analyzed by comparing the observed line shape with predictions of both a reflecting-layer model and a homogeneous-scattering model of the atmospheres. Upper and lower limits are derived for the values of relative intensity that occur between 5000 and 5100 kaysers, the percent absorption due to H2 at 5100 kaysers is estimated, and it is established that methane and ammonia cannot account for the broad absorption attributed to hydrogen. The comparison with the model atmospheres shows that the reflecting-layer model appears to give the best fit to the Saturn line profile for temperatures near 150 K, while both models provide good fits to the Jupiter data, but for widely differing temperatures. Difficulties encountered in determining the true continuum level, especially for Jupiter, are discussed.

Martin, T. Z.↗
NASA NTRS1991

Laser Raman diagnostics in subsonic and supersonic turbulent jet diffusion flames

Ultraviolet (UV) spontaneous vibrational Raman scattering combined with laser-induced predissociative fluorescence (LIPF) is developed for temperature and multi-species concentration measurements. Simultaneous measurements of temperature, major species (H2, O2, N2, H2O), and minor species (OH) concentrations are made with a 'single' narrow band KrF excimer laser in subsonic and supersonic lifted turbulent hydrogen-air diffusion flames. The UV Raman system is calibrated with a flat-flame diffusion burner operated at several known equivalence ratios from fuel-lean to fuel-rich. Temperature measurements made by the ratio of Stokes/anti-Stokes signal and by the ideal gas law are compared. The single shot measurement precision for concentration and temperature measurement is 5 to 10 pct. Calibration constants and bandwidth factors are determined from the flat burner measurements and used in a data reduction program to arrive at temperature and species concentration measurements. These simultaneous measurements of temperature and multi-species concentrations allow a better understanding of the complex turbulence-chemistry interactions and provide information for the input and validation of CFD models.

Cheng, T. S.↗
NASA NTRS1994

An IUE survey of interstellar H I Ly alpha absorption. 1: Column densities

We measure Galactic interstellar neutral hydrogen column densities by analyzing archival interstellar Ly alpha absorption line data toward 554 B2 and hotter stars observed at high resolution with the IUE satellite. This study more than doubles the number of lines of sight with measures of N(H I) based on Ly alpha. We have included the scattered light background correction algorithm of Bianchi and Bohlin in our data reduction. We use the correlation between the Balmer discontinuity (c sub 1) index and the stellar Ly alpha absorption in order to assess the effects of stellar Ly alpha contamination. Approximately 40% of the B stars with measured (c sub 1) index, exhibit serious stellar Ly alpha contamination. One table contains the derived values of the interstellar N(H I) for 393 stars with at most small amounts of stellar contamination. Another lists the observed values of total N(H I) for 161 stars with suspected stellar Ly alpha contamination and/or uncertain stellar parameters.

Diplas, Athanassios↗
DOE OSTI2023

A portable and monoenergetic 24 keV neutron source based on 124Sb-9Be photoneutrons and an iron filter

A portable monoenergetic 24 keV neutron source based on the 124Sb-9Be photoneutron reaction and an iron filter has been constructed and characterized. The coincidence of the neutron energy from SbBe and the low interaction cross-section with iron (mean free path up to 29 cm) makes pure iron specially suited to shield against gamma rays from 124Sb decays while letting through the neutrons. To increase the 124Sb activity and thus the neutron flux, a >1 GBq 124Sb source was produced by irradiating a natural Sb metal pellet with a high flux of thermal neutrons in a nuclear reactor. The design of the source shielding structure makes for easy transportation and deployment. A hydrogen gas proportional counter is used to characterize the neutrons emitted by the source and a NaI detector is used for gamma background characterization. At the exit opening of the neutron beam, the characterization determined the neutron flux in the energy range 20–25 keV to be 6.00±0.30 neutrons per cm2 per second and the total gamma flux to be 245±8 gammas per cm2 per second (numbers scaled to 1 GBq activity of the 124Sb source). A liquid scintillator detector is demonstrated to be sensitive to neutrons with incident kinetic energies from 8 to 17 keV, so it can be paired with the source as a backing detector for neutron scattering calibration experiments. This photoneutron source provides a good tool for in-situ low energy nuclear recoil calibration for dark matter experiments and coherent elastic neutrino-nucleus scattering experiments.

Dark Matter detectors (WIMPs, axions, etc.)↗
DOE OSTI2021

Methods for neutron diffraction studies on hydride superconductors and other metal hydrides

High-pressure neutron diffraction is an extremely useful technique in the quest for making and understanding novel hydride superconductors. Neutron diffraction can be used to directly determine elemental stoichiometries and atomic positions of many light elements such as hydrogen or deuterium, even in the presence of heavy elements such as rare-earth metals. In this work, we report on the current status and ongoing developments on high-pressure neutron diffraction for hydride superconductors and other metal hydrides with a special focus on current advancements at the Spallation Neutrons and Pressure (SNAP) beamline of the Spallation Neutron Source at Oak Ridge National Laboratory. For broader context, an overview of high-pressure neutron diffractometers and pressure cells is included together with insight into critical sample considerations. There, attention is given to the requirements for powdered hydride samples and the need for deuterium rather than hydrogen. Additionally, the advantages of angular access and data representation as possible at SNAP are described. We demonstrate the current capability for high-pressure neutron diffraction on two different samples created via hydrogen gas loading, specifically pure deuterium and nickel-deuteride. The deuterium example highlights the usefulness of adding sample materials that facilitate the formation of a good powder while the nickel-deuteride example demonstrates that atomic deuterium positions and stoichiometry can be directly determined. Both examples highlight the importance of large scattering apertures. These enable investigation of the data resolved by scattering angle that is needed to identify parasitic peaks and background features. Finally, future directions beyond current high-pressure neutron powder diffraction are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Double deeply virtual Compton scattering with positron beams at SoLID

Double Deeply Virtual Compton Scattering (DDVCS) is the only experimental channel for the determination of the dependence of the Generalized Parton Distributions (GPDs) on both the average and the transferred momentum independently. The physics observables of the electron induced di-muon production reaction $\vv{e}^{\pm}p \to e^{\pm}p\mu^+\mu^-$ off unpolarized hydrogen are discussed. Their measurement with the high luminosity and large acceptance SoLID spectrometer at the Thomas Jefferson National Accelerator Facility, using polarized and unpolarized positron and electron beams at 11 GeV is investigated. This experimental configuration is shown to provide unprecedented access to the GPDs with the determination of the real and imaginary parts of the Compton Form Factor H in an unexplored phase space, and to enable an exploratory investigation of higher twist effects.

Zhao, S.↗