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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Energy storage and coherence in closed and open quantum batteries

We study the role of coherence in closed and open quantum batteries. We obtain upper bounds to the work performed or energy exchanged by both closed and open quantum batteries in terms of coherence. Specifically, we show that the energy storage can be bounded by the Hilbert-Schmidt coherence of the density matrix in the spectral basis of the unitary operator that encodes the evolution of the battery. We also show that an analogous bound can be obtained in terms of the battery's Hamiltonian coherence in the basis of the unitary operator by evaluating their commutator. We apply these bounds to a 4-state quantum system and the anisotropic XY Ising model in the closed system case, and the Spin-Boson model in the open case.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quantitative comparisons of electron-scale turbulence measurements in NSTX via synthetic diagnostics for high-k scattering.

Two synthetic diagnostics are implemented for the high-k scattering system in NSTX [D. R. Smith, E. Mazzucato, W. Lee, H. K. Park, C. W. Domier, and N. C. Luhmann Jr., Rev. Sci. Instrum., 79, 123501 (2008)] allowing direct comparisons between synthetic and experimentally detected frequency and wavenumber spectra of electron-scale turbulence fluctuations. Synthetic diagnostics were formulated in real-space and in wavenumber space, and were deployed to realistic electron-scale simulations carried out with the GYRO code [J. Candy and R. E. Waltz, J. Comput. Phys. 186 (2003) 545]. A highly unstable ETG regime (electron temperature gradient mode) in a modest beta NSTX NBI-heated H-mode discharge was chosen for the analysis. Mapping the measured wavenumbers to field aligned coordinates showed that the high-k system is sensitive to fluctuations that are closer to the spectral peak in the density fluctuation wavenumber spectrum (streamers) than originally predicted. Analysis of synthetic spectra show that the frequency response of the detected fluctuations is dominated by Doppler shift and insensitive to the turbulence drive. The shape of the high-k density fluctuation wavenumber spectrum is sensitive to the ETG turbulence drive conditions, and can be reproduced in a sensitivity scan of the most pertinent turbulent drive terms in the simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings

Abstract Machine learning for materials discovery has largely focused on predicting an individual scalar rather than multiple related properties, where spectral properties are an important example. Fundamental spectral properties include the phonon density of states (phDOS) and the electronic density of states (eDOS), which individually or collectively are the origins of a breadth of materials observables and functions. Building upon the success of graph attention networks for encoding crystalline materials, we introduce a probabilistic embedding generator specifically tailored to the prediction of spectral properties. Coupled with supervised contrastive learning, our materials-to-spectrum (Mat2Spec) model outperforms state-of-the-art methods for predicting ab initio phDOS and eDOS for crystalline materials. We demonstrate Mat2Spec’s ability to identify eDOS gaps below the Fermi energy, validating predictions with ab initio calculations and thereby discovering candidate thermoelectrics and transparent conductors. Mat2Spec is an exemplar framework for predicting spectral properties of materials via strategically incorporated machine learning techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Visualizing the unusual spectral weight transfer in DyBa2Cu3O7–δ thin film

Abstract We report a Spectroscopic Imaging Scanning Tunneling Microscopy (SI-STM) study of a DyBa 2 Cu 3 O 7-δ (DBCO) thin film ( T c ~ 79 K) synthesized by the molecular beam epitaxy (MBE). We observed an unusual transfer of spectral weight in the local density of states (LDOS) spectra occurring only within the superconducting gap. By a systematic control of the tip-sample distance and the junction resistance, we demonstrate that the spectral weight transfer can be switched at a nano-meter length scale. These results suggest that an interaction between the STM tip and the sample alters the electronic configurations in the film. This probably originates from a combination of an intrinsic band bending at the interface between the surface and the bulk, and a tip-induced band bending. These results may open a new avenue for band engineering and applications of thin films of high- T c cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Details of the neutral energy distribution and ionization source using spectrally resolved Balmer-alpha measurements on DIII-D

Spectrally resolved passive Balmer- α (D- α, H- α) measurements from the DIII-D 16 channel edge main-ion charge exchange recombination system confirm the presence of higher energy neutrals (“thermal” neutrals) in addition to the cold neutrals that recycle off the walls in the edge region of DIII-D plasmas. Charge exchange between thermal ions and edge neutrals transfers energy and momentum between the populations giving rise to thermal neutrals with energies approximating the ions in the pedestal region. Multiple charge exchange events in succession allow an electron to effectively take a random walk, transferring from ion to ion, providing a pathway of increasing energy and velocity, permitting a neutral to get deeper into the plasma before a final ionization event that contributes to the ion and electron particle fueling. Spectrally resolved measurements provide information about the density and velocity distribution of these neutrals, which has been historically valuable for validating Monte Carlo neutral models, which include the multi stage charge exchange dynamics. Here, in this study, a multi-channel set of such measurements is used to specifically isolate the details of the thermal neutrals that are responsible for fueling inside the pedestal top. Being able to separate the thermal from the cold emission overcomes several challenges associated with optical filter-based neutral density measurements. The neutral dynamics, deeper fueling by the thermal neutrals, and spectral measurement are modeled with the FIDASIM Monte Carlo collisional radiative code, which also produces synthetic spectra with a shape that is in close agreement with the measurements. By scaling the number of neutrals in the simulation to match the intensity of the thermal emission, we show it is possible to obtain local neutral densities and ionization source rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Quasiparticle excitations in a one-dimensional interacting topological insulator: Application for dopant-based quantum simulation

Here, we study the effects of electron-electron interactions on the charge excitation spectrum of the spinful Su-Schrieffer-Heeger (SSH) model, a prototype of a one-dimensional bulk obstructed topological insulator. In view of recent progress in the fabrication of dopant-based quantum simulators we focus on experimentally detectable signatures of interacting topology in finite lattices. To this end we use Lanczos-based exact diagonalization to calculate the single-particle spectral function in real space which generalizes the local density of states to interacting systems. Its spatial and spectral resolution allows for the direct investigation and identification of edge states. By studying the noninteracting limit, we demonstrate that the topological in-gap states on the boundary are robust against both finite-size effects as well as random bond and onsite disorder which suggests the feasibility of simulating the SSH model in engineered dopant arrays in silicon. While edge excitations become zero-energy spinlike for any finite interaction strength, our analysis of the spectral function shows that the single-particle charge excitations are gapped out on the boundary. Despite the loss of topological protection, we find that these edge excitations are quasiparticlelike as long as they remain within the bulk gap. Above a critical interaction strength of U c ≈5t these quasiparticles on the boundary lose their coherence which is explained by the merging of edge and bulk states. This is in contrast to the many-body edge excitations which survive the limit of strong coupling, as established in the literature. Our findings show that for moderate repulsive interactions the nontrivial phase of the interacting SSH model can be detected through remnant signatures of topological single-particle states using single-particle local measurement techniques such as scanning tunneling spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Forward and backward stimulated Raman scattering in multi-speckled beams: Density dependence and effects on cross-beam energy transfer

Particle-in-cell simulations of cross-beam energy transfer (CBET) between multi-speckled beams reveal a potentially prominent energy loss from forward stimulated Raman scattering (FSRS) in the amplified seed beam [Yin et al., Phys. Plasmas 26, 082708 (2019)]. In this work, an intensity scan is used to examine this energy loss in the CBET-amplified seed beam at intensities of a few times 1014 W/cm2. Electron tracers demonstrate both the trapping in the electron plasma waves that is sustained over multiple speckles and the subsequent acceleration to velocities well beyond the phase velocity. Motivated by expanding our understanding of this energy loss mechanism, we isolate the FSRS density dependence by using a 2×1014 W/cm2 pulse to scan densities between 0.06 ncr and 0.12 ncr; a spectral analysis characterizes the energy losses from scattering with the changing densities. At saturation, both greater beam attenuation is measured at the laser frequency and larger scattering FSRS angles are observed as density increases, along with a rapid transition to primarily backscatter SRS between 0.10 ncr and 0.12 ncr, earlier than predicted by linear theory. Density gradients are shown to effectively mitigate oblique FSRS and beam energy losses in the two lower density cases, whereas 0° forward scattering is primarily suppressed in the higher density cases. Finally returning to the two-beam CBET system of interest, the interplay and mitigation of the secondary instabilities at larger domain and beam spatial scales are discussed, here also examining backward stimulated Brillouin scattering.

Stark, D. J. (ORCID:0000000203642733)↗
DOE OSTI2025

DESI 2024 V: Full-Shape galaxy clustering from galaxies and quasars

We present the measurements and cosmological implications of the galaxy two-point clustering using over 4.7 million unique galaxy and quasar redshifts in the range 0.1 < z < 2.1 divided into six redshift bins over a ∼ 7,500 square degree footprint, from the first year of observations with the Dark Energy Spectroscopic Instrument (DESI Data Release 1). By fitting the full power spectrum, we extend previous DESI DR1 baryon acoustic oscillation (BAO) measurements to include redshift-space distortions and signals from the matter-radiation equality scale. For the first time, this Full-Shape analysis is blinded at the catalogue-level to avoid confirmation bias and the systematic errors are accounted for at the two-point clustering level, which automatically propagates them into any cosmological parameter. When analyzing the data in terms of compressed model-agnostic variables, we obtain a combined precision of 4.7% on the amplitude of the redshift space distortion (RSD) signal reaching a similar precision with just one year of DESI data than with twenty years of observation from the previous generation survey. We also analyze the data to directly constrain the cosmological parameters within the ΛCDM model using perturbation theory and combine this information with the reconstructed DESI DR1 galaxy BAO. Using a Big Bang Nucleosynthesis Gaussian prior on the baryon density parameter, ω b , and a weak Gaussian prior on the spectral index, n s , we constrain the matter density is Ω m = 0.296±0.010 and the Hubble constant H 0 = (68.63 ± 0.79)[km s -1 Mpc -1 ]. Additionally, we measure the amplitude of clustering σ 8 = 0.841±0.034. The DESI DR1 galaxy clustering results are in agreement with the ΛCDM model based on general relativity with parameters consistent with those from Planck. The cosmological interpretation of these results in combination with DESI DR1 Ly-α forest data and external datasets are presented in the companion paper [1].

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Approximating Density Probability Distribution Functions Across Cosmologies

Using a suite of self-similar cosmological simulations, we measure the probability distribution functions (PDFs) of real-space density, redshift-space density, and their geometric mean. We find that the real-space density PDF is well-described by a function of two parameters: ns, the spectral slope, and σL, the linear rms density fluctuation. For redshift-space density and the geometric mean of real- and redshift-space densities, we introduce a third parameter, ${s}_{L}=\sqrt{\langle {\left({{dv}}_{\mathrm{pec}}^{L}/{dr}\right)}^{2}\rangle }/H$. We find that density PDFs for the LCDM cosmology is also well-parameterized by these three parameters. As a result, we are able to use a suite of self-similar cosmological simulations to approximate density PDFs for a range of cosmologies. We make the density PDFs publicly available and provide an analytical fitting formula for them.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Multifractally-enhanced superconductivity in thin films

The multifractal superconducting state originates from the interplay of Anderson localization and interaction effects. In this article we overview the recent theory of the superconductivity enhancement by multifractality and extend it to describe the spectral properties of superconductors on the scales of the order of the superconducting gap. Specifically, using the approach based on renormalization group within the nonlinear sigma model, we develop the theory of a multifractal superconducting state in thin films. We derive a modified Usadel equation that incorporates the interplay of disorder and interactions at energy scales larger than the spectral gap and study the effect of such an interplay on the low-energy physics. We determine the spectral gap at zero temperature which occurs to be proportional to the multifractally enhanced superconducting transition temperature. The modified Usadel equation results in the disorder-averaged density of states that, near the spectral gap, resembles the one obtained in the model of a spatially random superconducting order parameter. We reveal strong mesoscopic fluctuations of the local density of states in the superconducting state. Such strong mesoscopic fluctuations imply that the interval of energies in which the superconducting gap establishes is parametrically large in systems with multifractally-enhanced superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Deep learning for NLTE spectral opacities

Computer simulations of high energy density science experiments are computationally challenging, consisting of multiple physics calculations including radiation transport, hydrodynamics, atomic physics, nuclear reactions, laser–plasma interactions, and more. To simulate inertial confinement fusion (ICF) experiments at high fidelity, each of these physics calculations should be as detailed as possible. However, this quickly becomes too computationally expensive even for modern supercomputers, and thus many simplifying assumptions are made to reduce the required computational time. Much of the research has focused on acceleration techniques for the various packages in multiphysics codes. In this work, we explore a novel method for accelerating physics packages via machine learning. The non-local thermodynamic equilibrium (NLTE) package is one of the most expensive calculations in the simulations of indirect drive inertial confinement fusion, taking several tens of percent of the total wall clock time. We explore the use of machine learning to accelerate this package, by essentially replacing the physics calculation with a deep neural network that has been trained to emulate the physics code. Overall, we demonstrate the feasibility of this approach on a simple problem and perform a side-by-side comparison of the physics calculation and the neural network inline in an ICF Hohlraum simulation. We show that the neural network achieves a 10× speed up in NLTE computational time while achieving good agreement with the physics code for several quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Amplitude-mode spectroscopy of chemically injected and photogenerated charge carriers in semiconducting single-walled carbon nanotubes

In one-dimensional semiconductors such as conjugated polymers and semiconducting single-walled carbon nanotubes (s-SWCNTs), injected charge carriers (electrons or holes) can have profound impacts on both electronic conductivity and optical spectra, even at low carrier densities. Understanding charge-related spectral features is a key fundamental challenge with important technological implications. Here, we employ a systematic suite of experimental and theoretical tools to understand the mid-infrared charge signatures of heavily p-type doped polymer-wrapped s-SWCNTs. Across a broad range of nanotube diameters, we find that hole charge carriers induce strong Fano anti-resonances in mid-infrared transmission spectra that correspond to defect-related (D-band) and in-plane tangential (G-band) Raman-active vibrational modes, along with anti-resonances arising from infrared (IR)-active polymer and SWCNT modes. We employ 13C isotope-labeled s-SWCNTs and a removable wrapping polymer to clarify the relative intensities, energies, and sources of all observed anti-resonances. Simulations performed with the "amplitude mode model" are used to quantitatively reproduce Raman spectra and also help to explain the outsized intensity of the D-band anti-resonance, relative to the G-band, observed for both moderately and degenerately doped s-SWCNTs. Here, the results provide a framework for future studies of ground- and excited-state charge carriers in s-SWCNTs and a variety of low-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Excitonic Effects in X-ray Absorption Spectra of Fluoride Salts and Their Surfaces

Given their natural abundance and thermodynamic stability, fluoride salts may appear as evolving components of electrochemical interfaces in Li-ion batteries and emergent multivalent ion cells. This is due to the practice of employing electrolytes with fluorine-containing species (salt, solvent, or additives) that electrochemically decompose and deposit on the electrodes. Operando X-ray absorption spectroscopy (XAS) can probe the electrode–electrolyte interface with a single-digit nanometer depth resolution and offers a wealth of insights into the evolution and Coulombic efficiency or degradation of prototype cells, provided that the spectra can be reliably interpreted in terms of local oxidation state, atomic coordination, and electronic structure about the excited atoms. Here we explore fluorine K-edge XAS of mono- (Li, Na, and K) and di-valent (Mg, Ca, and Zn) fluoride salts from a theoretical standpoint and discover a surprising level of detailed electronic structure information about these materials despite the relatively predictable oxidation state and ionicity of the fluoride anion and the metal cation. Utilizing a recently developed many-body approach based on the ΔSCF method, we calculate the XAS using density functional theory and experimental spectral profiles are well reproduced despite some experimental discrepancies in energy alignment within the literature, which we can correct for in our simulations. We outline a general methodology to explain shifts in the main XAS peak energies in terms of a simple exciton model and explain line-shape differences resulting from the mixing of core-excited states with metal d character (for K and Ca specifically). Given ultimate applications to evolving interfaces, some understanding of the role of surfaces and their terminations in defining new spectral features is provided to indicate the sensitivity of such measurements to changes in interfacial chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Satellite-Dominated Sulfur L 2,3 X-ray Emission of Alkaline Earth Metal Sulfides

The sulfur L 2,3 X-ray emission spectra of the alkaline earth metal sulfides BeS, MgS, CaS, SrS, and BaS are investigated and compared with spectra calculations based on density functional theory. Very distinct spectral shapes are found for the different compounds. With decreasing electronegativity of the cation, that is, increasing ionic bonding character, the upper valence band width and its relative spectral intensity decrease. These general trends are qualitatively reproduced by the spectra calculations, which give quite an accurate description of the spectral shapes in the upper valence band region. On the low energy side of the sulfur 3s → 2p transition dominating the spectra, we find strong satellites caused by "semi-Auger" decays involving configuration interaction. These satellites, previously believed to be energetically forbidden for sulfur L 2,3 emission and only observed for the L 2,3 emission of Cl to Cr, increase in intensity as the bonding character becomes more ionic and dominate the spectra for SrS and BaS. The intensities, energies, and widths of the satellites vary strongly between the investigated compounds, giving a very specific spectral fingerprint that can be used for speciation analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron-momentum dependence of electron-phonon coupling underlies dramatic phonon renormalization in YNi 2 B 2 C

Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. A broad spectral phonon line shape is often interpreted as a marker of strong electron-phonon coupling associated with Fermi surface nesting, i.e., parallel sections of the Fermi surface connected by the phonon momentum. Alternatively broad phonons are known to arise from strong atomic lattice anharmonicity. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for specific values of electron-momentum, k. We use inelastic neutron scattering, soft x-ray angle-resolved photoemission spectroscopy measurements and ab-initio lattice dynamical and electronic band structure calculations to demonstrate this scenario in the highly anisotropic tetragonal electron-phonon superconductor YNi 2 B 2 C. This new scenario likely applies to a wide range of compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A model investigation of the impact of lower hybrid wave scattering angle on current drive profile in EAST and Alcator C-Mod

Lower hybrid current drive (LHCD) is beneficial for developing a steady-state operation scenario in a tokamak. This paper conducts a modeling investigation to identify an optimum rotation angle of the initial lower hybrid perpendicular (to the background magnetic field $\overrightarrow{B}$) wavevector for best matching the experimental RF current profile. It is hypothesized that central RF power deposition widely observed in the present-day LHCD experiments arises from wave scattering by turbulence. In a standard model without considering such interactions, the predicted power deposition profile is generally broad with off-axis peaking, not in agreement with experimental observations. A heuristic approach is adopted by introducing a spectral broadening mechanism by modifying the initial orientation of the perpendicular wavevector. The ray-tracing/Fokker–Planck solver GENRAY/CQL3D is utilized within the python-based π-scope framework. A focus is given to identify the perpendicular wavenumber orientation angle with respect to the magnetic surface normal vector at the initial ray location. Our modeling study shows that rotating the perpendicular wavevector in such a way as to increase the initial poloidal component is effective in reproducing the centrally peaked current profile observed in normal shear plasmas on both EAST and C-Mod. These waves can readily be absorbed to the central plasma, which reduces the sensitivity of the power deposition profile to a slight change of the plasma condition. The same approach is also found to help broaden the off-axis power deposition profile in a reverse-shear EAST plasma, leading to a better agreement with the experiment. The results presented here suggest that spectral modification arising from edge density fluctuations in a tokamak may need to be considered in understanding wave propagation and absorption. A further experimental and theoretical/modeling study is vital as a reverse approach is adopted in this study. Finally, our work suggests that mitigation or control measures are critical for parasitic effects occurring on the first pass in a reactor regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Pre-main-sequence Brackett Emitters in the APOGEE DR17 Catalog: Line Strengths and Physical Properties of Accretion Columns

Very young (t ≲ 10 Myr) stars possess strong magnetic fields that channel ionized gas from the interiors of their circumstellar disks to the surface of the star. Upon impacting the stellar surface, the shocked gas recombines and emits hydrogen spectral lines. To characterize the density and temperature of the gas within these accretion streams, we measure equivalent widths of Brackett (Br) 11–20 emission lines detected in 1101 APOGEE spectra of 326 likely pre-main-sequence accretors. For sources with multiple observations, we measure median epoch-to-epoch line strength variations of 10% in Br11 and 20% in Br20. We also fit the measured line ratios to predictions of radiative transfer models by Kwan & Fischer. We find characteristic best-fit electron densities of n e = 10 11 –10 12 cm -3 , and excitation temperatures that are inversely correlated with electron density (from T ~ 5000 K for n e ~ 10 12 cm -3 to T ~ 12,500 K at n e ~ 10 11 cm -3 ). These physical parameters are in good agreement with predictions from modeling of accretion streams that account for the hydrodynamics and radiative transfer within the accretion stream. We also present a supplementary catalog of line measurements from 9733 spectra of 4255 Brackett emission-line sources in the APOGEE Data Release 17 data set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗