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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90
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DOE OSTI2023

Structural evolution during solution-based synthesis of Li 7 P 3 S 11 solid electrolyte by synchrotron X-ray total scattering

Solution-based synthesis has emerged as a promising approach for scalable and efficient synthesis of solid electrolytes (SEs). However, the ionic conductivity of solution-synthesized SEs is much lower than that of SEs synthesized by solid state approaches. The structural evolution during the synthesis of SEs is crucial to explaining the decreased ionic conductivities but has not been well understood. Here, in this work, we use synchrotron X-ray total scattering combined with pair distribution function (PDF) analysis to understand the structural evolution during annealing of the solution-processed precursor for the synthesis of Li 7 P 3 S 11 SEs. Combining Bragg diffraction and diffuse scattering, X-ray total scattering enables detection of structural information including phase transition and crystallinity. The results show that the formation of Li 7 P 3 S 11 glass-ceramic starts at 230 °C. Increasing the annealing temperature helps to improve the crystallinity, but the degree of crystallization is still lower than 70.3% even after annealing at 290 °C when thermal decomposition of Li 7 P 3 S 11 to Li 4 P 2 S 6 has occurred. PDF analysis also revealed the existence of acetonitrile used in the solution-based synthesis in the SEs after annealing at high temperatures. The results rationalize the synthesis–property relationship, explain why annealing at 290 °C provides the highest ionic conductivity at the studied temperatures due to an optimal balance for achieving a high crystallinity while suppressing severe decomposition of Li 7 P 3 S 11 , and provide novel insights to develop approaches for synthesizing superior Li 7 P 3 S 11 SEs on a large scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics

Lanthanide ion solvation chemistry in nonaqueous phases is key to understanding and developing effective separation processes for these critical materials. Due to the complexity and inherent disorder of the solution phase, a comprehensive picture of the solvated metal ion is often difficult to generate solely from conventional spectroscopic approaches and electronic structure calculations, particularly in the extractant phase. In this work, we use classical molecular dynamics (MD) simulation with an advanced sampling technique, metadynamics, supplemented by experimental spectroscopy and speciation analysis, to measure lanthanide solvation free energy landscapes. We define coordination-based collective variables to probe the entire range of solvation configurations in the organic phase of lanthanum (La), europium (Eu), and lutetium (Lu) nitrate salts bound with a commonly used extractant, N,N′-dimethyl, N,N′-dioctylhexylethoxymalonamide (DMDOHEMA). The known lanthanide extraction trend of La ≈ Eu > Lu is readily explained by the measured free energy surfaces, which show consistent DMDOHEMA coordination from La to Eu, followed by loss of DMDOHEMA coordination from Eu to Lu. These simulations suggest how ligand crowding at the metal center can control selectivity, in this case resulting in the opposite extraction trend as observed with other conventional extractants, where the enthalpic contribution from increasing lanthanide charge density across the series dominates the extraction energetics. We also find that the presence of inner-sphere water, verified by time-resolved fluorescence, diversifies the accessible solvation structures. As a result, understanding solvation requires consideration of an entire thermodynamic ensemble, rather than the single dominant lowest-energy structure, as is often considered out of necessity in interpretation of spectroscopic data or in electronic structure-based ligand design approaches. In general, we demonstrate how metadynamics uniquely enables investigation of complex, multidimensional solvation energetic landscapes, and how it can explain selectivity trends where extraction is controlled by more complex mechanisms than simple charge density-based selectivity.

Wang, Xiaoyu↗
DOE OSTI2023

On the Low Risk of SSR in Type III Wind Turbines Operating in Grid-Forming Control: Preprint

We have shown in a previous work that the risk of sub-synchronous resonance (SSR) between a wind power plant with Type III wind turbines and series-compensated transmission lines is low when the wind turbines in the plant are operated in grid-forming mode, instead of the standard grid-following mode. The fundamental mechanism behind the improved damping characteristics is explained in this paper by modeling the positive and negative sequence impedances of Type III wind turbines for GFM operation mode. It is discovered that the GFM control naturally acts against the negative resistance of Type III wind turbines that results from an interaction between the proportional gain of the rotor-side converter current controller and negative slip. The developed sequence impedance models and improved damping behavior are verified using PSCAD simulations of a 2.5-MW Type III GFM wind turbine. The modeling predictions are also supported by experimentally measuring the sequence impedance response of a 2.5-MW Type III wind turbine during operation in GFL and GFM modes.

grid-following turbine↗
DOE OSTI2015

Light-curve modelling constraints on the obliquities and aspect angles of the young Fermi pulsars

In more than four years of observation the Large Area Telescope on board the Fermi satellite has identified pulsed γ-ray emission from more than 80 young or middle-aged pulsars, in most cases providing light curves with high statistics. Fitting the observed profiles with geometrical models can provide estimates of the magnetic obliquity α and of the line of sight angle ζ, yielding estimates of the radiation beaming factor and radiated luminosity. Using different γ-ray emission geometries (Polar Cap, Slot Gap, Outer Gap, One Pole Caustic) and core plus cone geometries for the radio emission, we fit γ-ray light curves for 76 young or middle-aged pulsars and we jointly fit their γ-ray plus radio light curves when possible. We find that a joint radio plus γ-ray fit strategy is important to obtain (α,ζ) estimates that can explain simultaneously detectable radio and γ-ray emission: when the radio emission is available, the inclusion of the radio light curve in the fit leads to important changes in the (α,ζ) solutions. The most pronounced changes are observed for Outer Gap and One Pole Caustic models for which the γ-ray only fit leads to underestimated α or ζ when the solution is found to the left or to the right of the main α-ζ plane diagonal respectively. The intermediate-to-high altitude magnetosphere models, Slot Gap, Outer Gap, and One pole Caustic, are favoured in explaining the observations. We find no apparent evolution of α on a time scale of 106 years. For all emission geometries our derived γ-ray beaming factors are generally less than one and do not significantly evolve with the spin-down power. A more pronounced beaming factor vs. spin-down power correlation is observed for Slot Gap model and radio-quiet pulsars and for the Outer Gap model and radio-loud pulsars. The beaming factor distributions exhibit a large dispersion that is less pronounced for the Slot Gap case and that decreases from radio-quiet to radio-loud solutions. For all models, the correlation between γ-ray luminosity and spin-down power is consistent with a square root dependence. The γ-ray luminosities obtained by using the beaming factors estimated in the framework of each model do not exceed the spin-down power. This suggests that assuming a beaming factor of one for all objects, as done in other studies, likely overestimates the real values. The data show a relation between the pulsar spectral characteristics and the width of the accelerator gap. Furthermore, the relation obtained in the case of the Slot Gap model is consistent with the theoretical prediction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The high-redshift gamma-ray burst GRB 140515A

High-redshift gamma-ray bursts (GRBs) offer several advantages when studying the distant Universe, providing unique information about the structure and properties of the galaxies in which they exploded. Spectroscopic identification with large ground-based telescopes has improved our knowledge of this kind of distant events. We present the multi-wavelength analysis of the high-zSwift GRB GRB 140515A (z = 6.327). The best estimate of the neutral hydrogen fraction of the intergalactic medium towards the burst is x HI ≤ 0.002. The spectral absorption lines detected for this event are the weakest lines ever observed in GRB afterglows, suggesting that GRB 140515A exploded in a very low-density environment. Its circum-burst medium is characterised by an average extinction (AV ~ 0.1) that seems to be typical of z ≥ 6 events. The observed multi-band light curves are explained either with a very hard injected spectrum (p = 1.7) or with a multi-component emission (p = 2.1). In the second case a long-lasting central engine activity is needed in order to explain the late time X-ray emission. Furthermore, the possible origin of GRB 140515A in a Pop III (or in a Pop II star with a local environment enriched by Pop III) massive star is unlikely.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Accuracy of environmental tracers and consequences for determining the Type Ia supernova magnitude step

Type Ia Supernovae (SNe Ia) are standardizable candles that allow us to measure the recent expansion rate of the Universe. Due to uncertainties in progenitor physics, potential astrophysical dependencies may bias cosmological measurements if not properly accounted for. The dependency of the intrinsic luminosity of SNe Ia with their host-galaxy environment is often used to standardize SNe Ia luminosity and is commonly parameterized as a step function. This functional form implicitly assumes two-populations of SNe Ia. In the literature, multiple environmental indicators have been considered, finding different, sometimes incompatible, step function amplitudes. We compare these indicators in the context of a two-populations model, based on their ability to distinguish the two populations. We show that local Hα-based specific star formation rate (lsSFR) and global stellar mass are better tracers than, for instance, host galaxy morphology. We show that tracer accuracy can explain the discrepancy between the observed SNe Ia step amplitudes found in the literature. Using lsSFR or global mass to identify the two populations can explain all other observations, though lsSFR is favoured. As lsSFR is strongly connected to age, our results favour a prompt and delayed population model. In any case, there exists two populations that differ in standardized magnitude by at least 0.121 ± 0.010 mag.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Characterization and dynamics of the peculiar stream Jhelum: A tentative role for the Sagittarius dwarf galaxy

Stellar streams are a promising tool to study the Milky Way’s dark matter subhalo population, as interactions with subhalos are expected to leave visible imprints in the streams in the form of substructure. However, there may be other causes of substructure. Here we studied the kinematics and the unusual morphology of the stellar stream Jhelum. Using a combination of ground-based photometry and Gaia EDR3 astrometry, we characterized the morphology of Jhelum. We combined this new data with radial velocities from the literature to perform orbit integrations of the stream in static Galactic potentials. We also carried out N-body simulations in the presence of the Sagittarius dwarf galaxy. The new data reveal a previously unreported tertiary component in the stream, as well as several gaps and a kink-like feature in its narrow component. We find that for a range of realistic Galactic potentials, no single orbit is able to reproduce Jhelum’s radial velocity data entirely. A generic property of the orbital solutions is that they share a similar orbital plane to Sagittarius and this leads to repeated encounters with the stream. Using N-body simulations that include a massive Sagittarius, we explored its effect on Jhelum, and we show that these encounters are able to qualitatively reproduce the narrow and broad components in Jhelum, as well as create a tertiary component in some cases. We also find evidence that such encounters can result in an apparent increase in the velocity dispersion of the stream by a factor up to four due to overlapping narrow and broad components. Our findings suggest that the Jhelum stream is even more complex than once thought; however, its morphology and kinematics can tentatively be explained via the interactions with Sagittarius. In this scenario, the formation of Jhelum’s narrow and broad components occurs naturally, yet some of the smaller gap-like features remain to be explained.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The persistent shadow of the supermassive black hole of M87. II. Model comparisons and theoretical interpretations

The Event Horizon Telescope (EHT) observation of M87∗ in 2018 has revealed a ring with a diameter that is consistent with the 2017 observation. The brightest part of the ring is shifted to the southwest from the southeast. In this paper, we provide theoretical interpretations for the multi-epoch EHT observations for M87∗ by comparing a new general relativistic magnetohydrodynamics model image library with the EHT observations for M87∗ in both 2017 and 2018. The model images include aligned and tilted accretion with parameterized thermal and nonthermal synchrotron emission properties. The 2018 observation again shows that the spin vector of the M87∗ supermassive black hole is pointed away from Earth. A shift of the brightest part of the ring during the multi-epoch observations can naturally be explained by the turbulent nature of black hole accretion, which is supported by the fact that the more turbulent retrograde models can explain the multi-epoch observations better than the prograde models. The EHT data are inconsistent with the tilted models in our model image library. Assuming that the black hole spin axis and its large-scale jet direction are roughly aligned, we expect the brightest part of the ring to be most commonly observed 90 deg clockwise from the forward jet. This prediction can be statistically tested through future observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Accurately simulating core-collapse self-interacting dark matter halos

The properties of satellite halos provide a promising probe for dark matter (DM) physics. Observations have motivated current efforts to explain surprisingly compact DM halos. If DM is not collisionless, but has strong self-interactions, halos can undergo gravothermal collapse, leading to higher densities in the central region of the halo. However, it is challenging to model this collapse phase from first principles. To improve on this, we sought to better understand the numerical challenges and convergence properties of self-interacting dark matter (SIDM) N-body simulations in the collapse phase. Especially, our aim was to better understand the evolution of satellite halos. To do so, we ran SIDM N-body simulations of a low-mass halo in isolation and within an external gravitational potential. The simulation set-up was motivated by the perturber of the stellar stream GD-1. We find that the halo evolution is very sensitive to energy conservation errors, and a SIDM kernel size that is too large can artificially speed up the collapse. Moreover, we demonstrate that the King model can describe the density profile at small radii for the late stages that we have simulated. Furthermore, for our most highly resolved simulation (N = 5 × 10 7 ) we have made the data public. It can serve as a benchmark. Overall, we find that the current numerical methods do not suffer from convergence problems in the late collapse phase and provide guidance on how to choose numerical parameters, for example that the energy conservation error is better kept well below 1%. This allows simulations to be run of halos that become concentrated enough to explain observations of GD-1-like stellar streams or strong gravitational lensing systems.

dark matter↗
DOE OSTI2018

Resonances from lattice QCD

The spectrum of hadron is mainly composed as shortly-lived states (resonance) that decay onto two or more hadrons. These resonances play an important role in a variety of phenomenologically significant processes. In this talk, I give an overview on the present status of a rigorous program for studying of resonances and their properties using lattice QCD. I explain the formalism needed for extracting resonant amplitudes from the finite-volume spectra. From these one can extract the masses and widths of resonances. I present some recent examples that illustrate the power of these ideas. I then explain similar formalism that allows for the determination of resonant electroweak amplitudes from finite-volume matrix elements. I use the recent calculation of the πγ* → ππ amplitude as an example illustrating the power of this formalism. From such amplitudes one can determine transition form factors of resonances. I close by reviewing on-going efforts to generalize these ideas to increasingly complex reactions and I then give a outlook of the field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Direct Oxidation of Primary Alcohols to Carboxylic Acids

Oxidation of primary alcohols to carboxylic acids is a fundamental transformation in organic chemistry, yet despite its simplicity, extensive use, and relationship to pH, it remains a subject of active research for synthetic organic chemists. Since 2013, a great number of new methods have emerged that utilize transition-metal compounds as catalysts for acceptorless dehydrogenation of alcohols to carboxylates. The interest in this reaction is explained by its atom economy, which is in accord with the principles of sustainability and green chemistry. Furthermore, the methods for the direct synthesis of carboxylic acids from alcohols is ripe for a modern survey, which we provide in this review.

acceptorless dehydrogenation↗
DOE OSTI2011

Bulk Modulus of Sc2O3: Ab Initio Calculations and Experimental Results

The bulk modulus of scandia is evaluated by ab initio calculation, based on density functional theory, and compared with bulk modulus measurement on nearly fully dense scandia and with the value attained from the equation of state based on diamond anvil cell measurements. The current results are in the upper range of the bulk moduli results in the literature. The scatter in the literature results might be explained by the differences in the specific volumes of the measured and calculated cases. For the specific volume of 59.65 {+-} 0.07 {angstrom}{sup 3} the average measured isothermal bulk modulus of scandia from the present study and recent literature results is 188 {+-} 10 GPa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

The r-process nucleosynthesis during the decompression of neutronised matter

The rapid neutron-capture process, or r-process, is known to be of fundamental importance for explaining the origin of approximately half of the A>60 stable nuclei observed in nature. In recent years nuclear astrophysicists have developed more and more sophisticated r-process models, eagerly trying to add new astrophysical or nuclear physics ingredients to explain the solar system composition in a satisfactory way.We show here that the decompression of the neutron star matter may provide suitable conditions for a robust r-processing. After decompression, the inner crust material gives rise to an abundance distribution for A>130 nuclei similar to the one observed in the solar system. Similarly, the outer crust if heated at a temperature of about 8 10{sup 9} K before decompression is made of exotic neutron-rich nuclei with a mass distribution close to the 80{<=}A{<=}130 solar one. During the decompression, the free neutrons (initially liberated by the high temperatures) are re-captured leading to a final pattern similar to the solar system distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Assigning {gamma} deformation from fine structure in exotic nuclei

The nonadiabatic quasiparticle model for triaxial shapes is used to perform calculations for decay of {sup 141}Ho, the only known odd-Z even-N deformed nucleus for which fine structure in proton emission from both ground and isomeric states has been observed. All experimental data corresponding to this unique case namely, the rotational spectra of parent and daughter nuclei, decay widths and branching ratios for ground and isomeric states, could be well explained with a strong triaxial deformation {gamma}{approx}20. The recent experimental observation of fine structure decay from the isomeric state, can be explained only with an assignment of I{sup {pi}} = 3/2{sup +} as the decaying state, in contradiction with the previous assignment, of I{sup {pi}} 1/2{sup +}, based on adiabatic calculations. This study reveals that proton emission measurements could be a precise tool to probe triaxial deformations and other structural properties of exotic nuclei beyond the proton dripline.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Absorption Features in Spectra of Magnetized Neutron Stars

The X-ray spectra of some magnetized isolated neutron stars (NSs) show absorption features with equivalent widths (EWs) of 50-200 eV, whose nature is not yet well known.To explain the prominent absorption features in the soft X-ray spectra of the highly magnetized (B{approx}10{sup 14} G) X-ray dim isolated NSs (XDINSs), we theoretically investigate different NS local surface models, including naked condensed iron surfaces and partially ionized hydrogen model atmospheres, with semi-infinite and thin atmospheres above the condensed surface. We also developed a code for computing light curves and integral emergent spectra of magnetized neutron stars with various temperature and magnetic field distributions over the NS surface. We compare the general properties of the computed and observed light curves and integral spectra for XDINS RBS 1223 and conclude that the observations can be explained by a thin hydrogen atmosphere above the condensed iron surface, while the presence of a strong toroidal magnetic field component on the XDINS surface is unlikely.We suggest that the harmonically spaced absorption features in the soft X-ray spectrum of the central compact object (CCO) 1E 1207.4-5209 (hereafter 1E 1207) correspond to peaks in the energy dependence of the free-free opacity in a quantizing magnetic field, known as quantum oscillations. To explore observable properties of these quantum oscillations, we calculate models of hydrogen NS atmospheres with B{approx}10{sup 10}-10{sup 11} G(i.e., electron cyclotron energy E{sub c,e}{approx}0.1-1 keV) and T{sub eff} = 1-3 MK. Such conditions are thought to be typical for 1E 1207. We show that observable features at the electron cyclotron harmonics with EWs {approx_equal}100-200 eV can arise due to these quantum oscillations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

A study of the role of various reactions on the density distribution of hydrogen, silylene, and silyl in SiH{sub 4}/H{sub 2} plasma discharges

Fluid model has been used to study the effect of pressure on the distribution of hydrogen (H), silylene (SiH{sub 2}), and silyl (SiH{sub 3}) in hydrogen silane plasma discharges used for deposition of hydrogenated microcrystalline silicon ({mu}c-Si:H) or hydrogenated amorphous silicon (a-Si:H) thin films for solar cells. Time averaged reaction rates have been calculated to study the influence of various reactions on the density distributions of hydrogen, silylene, and silyl. Change in the distributions of hydrogen and silylene from bell shaped distribution at low pressure (1 Torr) to double humped distribution at high pressure (5 Torr) is explained with the help of time averaged reaction rates. Important reactions have been identified that contribute to the production and consumption of hydrogen (H), silylene (SiH{sub 2}), and silyl (SiH{sub 3}). The hydrogen consumption reactions SiH{sub 4} + H {yields} SiH{sub 3} + H{sub 2} and SiH{sub 3} + H {yields} SiH{sub 2} + H{sub 2} are found to play a central role in deciding the distribution of hydrogen. On the other hand, silylene consumption reaction SiH{sub 2} + H{sub 2}{yields} SiH{sub 4} is found to play a central role in determining the distribution of silylene. The distribution of these species at high pressure has been explained by using time averaged continuity equation. The code has been optimized by identifying 33 reactions (out of 53 reactions which contribute in the production and consumption of H, SiH{sub 2}, and SiH{sub 3}) that have no net effect on the density and distribution of these species. It is observed that dropping of 33 reactions has insignificant effect on the density of all the thin film deposition precursors such as Si, SiH, SiH{sub 2}, SiH{sub 3}, and Si{sub 2}H{sub 5}. This reduced set of 20 reactions can be used instead of 53 reactions to calculate the density and distribution of H, SiH{sub 2}, and SiH{sub 3} in the fluid simulation of SiH{sub 4}/H{sub 2} plasma discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Coherent photoproduction of {pi}{sup +} from {sup 3}He with CLAS at Jefferson Lab

We have measured the differential cross section for the {gamma}{sup 3}He{yields}{pi}{sup +}t reaction. This reaction was studied using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Lab. Real photons produced with the Hall-B bremsstrahlung tagging system in the energy range from 0.5 to 1.55 GeV were incident on a cryogenic liquid {sup 3}He target. The differential cross sections for the {gamma}{sup 3}He{yields}{pi}{sup +}t reaction were measured as a function of photon-beam energy and pion-scattering angle. Theoretical predictions to date cannot explain the large cross sections except at backward angles, showing that additional components must be added to the model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Lattice Simulations in MOM v.s. Schroedinger Functional Scheme and Triality

The QCD beta function extracted from polarized electron proton scattering data obtained at JLab and the lattice simulation in the MOM scheme suggest that the critical flavor number for the presence of IR fixed point is about three. In analyses of Schroedinger functional scheme, however, critical flavor number for the presence of IR fixed point and the conformality is larger than nine.In the QCD analysis, when quarks are expressed in quaternion basis, the product of quaternions are expressed by octonions and the octonion posesses the triality symmetry. Since the triality has the effect of multiplying the falvor number, it could explain the apparent large critical flavor number in the Schroedinger functinal scheme. In this scheme, larger degrees of freedom in adjusting data of different scales on the boundary are necessary than in the MOM scheme.In weak interaction, there is no clear lepton-flavor violation except in the neutrino oscillation. If the triality is assigned to the lepton flavors(e,{mu} and {tau}) and they are assumed to be exact symmetry, or the electro-magnetic interaction preserves tiality, but the strong interaction is triality blind, there is a possibility of explaining the neutrino oscillation through triality mixing of the matter field.The self energy of gluons, ghost and gauge bosons due to self-dual gauge fields and leptonic decays of B,D and D{sub s} mesons are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗