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At least 1,243 records · Page 69

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Spectral properties and enhanced superconductivity in renormalized Migdal-Eliashberg theory

Migdal-Eliashberg theory describes the properties of the normal and superconducting states of electron-phonon-mediated superconductors based on a perturbative treatment of the electron-phonon interactions. It is necessary to include both electron and phonon self-energies self-consistently in Migdal-Eliashberg theory in order to match numerically exact results from determinantal quantum Monte Carlo in the adiabatic limit. Here in this work we provide a method to obtain the real-axis solutions of the Migdal-Eliashberg equations with electron and phonon self-energies calculated self-consistently. Our method avoids the typical challenge of computing cumbersome singular integrals on the real axis and is numerically stable and exhibits fast convergence. Analyzing the resulting real-frequency spectra and self-energies of the two-dimensional Holstein model, we find that self-consistently including the lowest-order correction to the phonon self-energy significantly affects the solution of the Migdal-Eliashberg equations. The calculation captures the broadness of the spectral function, renormalization of the phonon dispersion, enhanced effective electron-phonon coupling strength, minimal increase in the electron effective mass, and the enhancement of superconductivity which manifests as a superconducting ground state despite strong competition with charge-density-wave order. We discuss surprising differences in two common definitions of the electron-phonon coupling strength derived from the electron mass and the density of states, quantities which are accessible through experiments such as angle-resolved photoemission spectroscopy and electron tunneling. An approximate upper bound on 2Δ/T c for conventional superconductors mediated by retarded electron-phonon interactions is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2001

Laboratory for Extraterrestrial Physics

The NASA Goddard Space Flight Center (GSFC) Laboratory for Extraterrestrial Physics (LEP) performs experimental and theoretical research on the heliosphere, the interstellar medium, and the magnetospheres and upper atmospheres of the planets, including Earth. LEP space scientists investigate the structure and dynamics of the magnetospheres of the planets including Earth. Their research programs encompass the magnetic fields intrinsic to many planetary bodies as well as their charged-particle environments and plasma-wave emissions. The LEP also conducts research into the nature of planetary ionospheres and their coupling to both the upper atmospheres and their magnetospheres. Finally, the LEP carries out a broad-based research program in heliospheric physics covering the origins of the solar wind, its propagation outward through the solar system all the way to its termination where it encounters the local interstellar medium. Special emphasis is placed on the study of solar coronal mass ejections (CME's), shock waves, and the structure and properties of the fast and slow solar wind. LEP planetary scientists study the chemistry and physics of planetary stratospheres and tropospheres and of solar system bodies including meteorites, asteroids, comets, and planets. The LEP conducts a focused program in astronomy, particularly in the infrared and in short as well as very long radio wavelengths. We also perform an extensive program of laboratory research, including spectroscopy and physical chemistry related to astronomical objects. The Laboratory proposes, develops, fabricates, and integrates experiments on Earth-orbiting, planetary, and heliospheric spacecraft to measure the characteristics of planetary atmospheres and magnetic fields, and electromagnetic fields and plasmas in space. We design and develop spectrometric instrumentation for continuum and spectral line observations in the x-ray, gamma-ray, infrared, and radio regimes; these are flown on spacecraft to study the interplanetary medium, asteroids, comets, and planets. Suborbital sounding rockets and groundbased observing platforms form an integral part of these research activities. This report covers the period from approximately October 1999 through September 2000.

Vondrak, Richard R.↗

DOE OSTI2021

Role of Molecular Architecture on Ion Transport in Ethylene oxide-Based Polymer Electrolytes

This work aims to develop a detailed mechanistic understanding of the role of a graft polymer architecture on lithium ion (Li + ) transport in poly(ethylene oxide)-based polymer electrolytes. Specifically, we compare Li + transport in poly-(ethylene oxide) (PEO) versus poly(oligo oxyethylene methacrylate) (POEM) polymers doped with lithium bis( trifluoromethanesulfonyl) (LiTFSI) salts, using both experimental electrochemical characterization and molecular dynamics (MD) simulations. Furthermore, our results indicate that POEM exhibits a range of relaxation processes that cannot be interpreted solely in terms of glass-transition temperature (T g ) effects. Due to its side-chain architecture, the segmental relaxation of POEM is nonuniform across ether oxygens (EOs) and shows a more pronounced sensitivity to temperature above T g compared to PEO. Moreover, POEM also exhibits a nonuniform Li + coordination behavior, in which Li + is primarily solvated by two different chains in POEM, compared to a single chain in PEO. Li + transport in POEM occurs via two events with distinct characteristic times: a fast intrachain hopping along side chains and a slow interchain hopping between side chains. Taken together, the relaxation processes and ion transport mechanisms identified in POEM provide useful insights into design of more effective solid polymer electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Machine Learning Training for HOM reduction and Emittance Preservation in a TESLA-type Cryomodule at FAST

Low emittance electron beams are of high importance at facilities like the LCLS-II at SLAC. Emittance dilution effects due to off-axis beam transport for a TESLA-type cryomodule (CM) have been shown at the Fermilab Accelerator Science and Technology facility. The results showed the correlation between the electron beam-induced cavity high-order modes (HOMs) and submacropulse centroid slewing and oscillation downstream of the CM. Mitigation of emittance dilution can be achieved by reducing the HOM signals and the variances in the submacropulse beam positions downstream of the CM. Here we present a Machine Learning based optimization and model construction for HOM signal level reduction using Neural Networks and Gaussian Processes. To gather training data we performed experiments using single bunch and 50 bunch electron beams with charges up to 125 pC/b. We measured HOM signals of all cavities and beam position with a set of BPMs downstream of the CM. The beam trajectory was changed using V/H125 corrector set located upstream of the CM. The results presented here will inform the LCLS-II injector commissioning and will serve as a prototype for HOM reduction and emittance preservation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Reversible function switching of Ag catalyst in Mg/S battery with chloride-containing electrolyte

Rechargeable Mg/S batteries suffer from fast capacity decay because of the difficult re-oxidation of MgS. To tackle this problem, we used Ag catalyst in Mg/S cells with Cl- containing electrolyte, and achieved a greatly improved specific capacity of ~1200 mAh•g -1 and a long cycling life of 100 cycles. To understand the mechanism behind this improvement, we employed in-situ synchrotron radiation X-ray diffraction and in-situ X-ray absorption spectroscopy tools to study the reversible phase transitions during charge/discharge cycling. Additionally, the in-situ experiment results revealed that, at deeply charged state, Ag reacted with Cl- in the electrolyte to form the AgCl interfacial layer which prevented the physical contact of Ag with elemental S and avoided the formation of Ag 2 S; at early discharged state, AgCl transformed back to metallic Ag, which guaranteed its catalytic effectiveness for MgS decomposition. This reversible function switching mechanism of Ag catalyst is completely different from that in Mg/S cells using other catalysts or electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2023

Perturbative analysis of low-frequency instabilities in high-field ST40 experiments

Abstract Linear and nonlinear perturbative analyses of low-frequency instabilities are presented for ST40 spherical torus high field plasmas, with simultaneous neutral beam heating due to two tangential sources at 25 keV and 55 keV. Initial plasma profiles on which the TRANSP and NUBEAM codes were based were obtained using an integrated analysis of several diagnostics including line-of-sight integrated and volume average measurements, as well as limited profile information from a charge-exchange-recombination spectrometer. Magnetohydrodynamics (MHD) analysis using the NOVA/NOVA-K codes suggests that the modes in the experiments are core-localized n = 1 eigenmodes with mixed acoustic and electromagnetic Alfvénic polarization. The global transport combined with the perturbative mode analysis indicates that there is greater tendency for bursty chirping response as the level of background micro-turbulence decreases in time and those predictions are shown to be consistent with the experimental data. This finding is interpreted in terms of the suppression of coherent phase-space structures that support chirping when the resonant fast ion dynamics is dominated by frequent stochastic, orbit-decorrelating events.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Sub-pixel high-resolution imaging of high-energy x-rays inspired by sub-wavelength optical imaging

We have developed and demonstrated an image super-resolution method—XR-UNLOC: X-Ray UNsupervised particle LOCalization—for hard x-rays measured with fast-frame-rate detectors that is an adaptation of the principle of photo-activated localization microscopy (PALM) and stochastic optical reconstruction microscopy (STORM), which enabled biological fluorescence imaging at sub-optical-wavelength scales. We demonstrate the approach on experimental coherent Bragg diffraction data measured with 52 keV x-rays from a nanocrystalline sample. From this sample, we resolve the fine fringe detail of a high-energy x-ray Bragg coherent diffraction pattern to an upsampling factor of 16 of the native pixel pitch of 30 μ m of a charge-integrating fastCCD detector. This was accomplished by analysis of individual photon locations in a series of “nearly-dark” instances of the diffraction pattern that each contain only a handful of photons. Central to our approach was the adaptation of the UNLOC photon fitting routine for PALM/STORM to the hard x-ray regime to handle much smaller point spread functions, which required a different statistical test for photon detection and for sub-pixel localization. A comparison to a photon-localization strategy used in the x-ray community (“droplet analysis”) showed that XR-UNLOC provides significant improvement in super-resolution. We also developed a metric by which to estimate the limit of reliable upsampling with XR-UNLOC under a given set of experimental conditions in terms of the signal-to-noise ratio of a photon detection event and the size of the point spread function for guiding future x-ray experiments in many disciplines where detector pixelation limits must be overcome.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Intrinsic electric quadrupole moment of the K π = 8 - isomeric state in Hf 178

The lifetime of the 9 - state in the rotational band based on the 4.0 s, K π = 8 - , isomeric state ( 178 Hf m 1 ) from the decay of the 31-yr isomer ( 178 Hf m 2 ) was determined to be 99(2) ps by means of the fast-timing technique using two LaBr 3 (Ce) scintillators. The δ (E2/M1) mixing ratios of the ΔI = 1 γ rays depopulating levels in this band were deduced from γ-γ angular correlations by using a 178 Hf m 2 radioactive source located at the center of the Gammasphere HPGe detector array. The new results, together with previous spectroscopic information, provide a different way to extract the intrinsic quadrupole moment of Q 0 = 6.45 (14) eb for the 178 Hf m 1 band. A possible explanation for the reduction of the 178 Hf m 1 nuclear charge radius is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2001

Proportional counter as neutron detector

A technique to separate out the dose, and lineal energy spectra of neutrons and charged particles is described. It is based on using two proportional counters, one with a wall, and the other with similar characteristics but wall made from a non-hydrogen containing material. Results of a calibration in a neutron field are also shown. c2001 Elsevier Science Ltd. All rights reserved.

NASA Center JSC↗

DOE OSTI2026

Using AI to Reproduce Neutrino Cross Section Analysis - Prototyping the Neutrino Discovery Platform

The Neutrino Discovery Platform (NDP) aims to accelerate DUNE-era science by making the neutrino program's existing datasets analyzable through fast, reproducible, and auditable workflows. We report a working version of two of its layers, data curation and agentic orchestration, built and tested end to end on MINERvA open data. The guiding lesson throughout is that a cross section is a measurement, and not just a plotted shape, only if it carries a defensible systematic-uncertainty budget, a trustworthy unfolding, and a reproducible record. Using a single medium-energy playlist pair from the MINERvA open-data release (about $2.05\times10^{17}$ protons on target of data), we first reproduced the shapes of two published charged-current inclusive $\nu_\mu$ measurements through a complete extraction ladder: selection, background subtraction, D'Agostini unfolding, efficiency correction, and flux normalization. These shape-level reproductions ran and tracked the published results, but they lacked the systematic-uncertainty machinery that defines a MINERvA cross section. To supply it, we vendored and built the MINERvA Analysis Toolkit and developed a many-universe systematic-uncertainty tool that produces a portable covariance artifact, a parallel event-loop runner, and a per-run auditability harness. Validated against a published covariance release, the toolchain reproduces the released statistical, flux, and muon-energy-scale terms and shows that they account for roughly 63\% of the total variance, with the remainder unreleased. Using this same infrastructure, we then performed a measurement of our own design, the hadronic recoil-energy distribution of low-energy ($E_\nu<2.5$~GeV) charged-current inclusive events, and found data/simulation shape agreement of $\chi^2/\mathrm{ndf}=1.26$. Together these results show that the platform supports original physics and not only reproductions.

Breaux, Auto [Tulane U. (main)]↗

DOE OSTI2026

Toward the Neutrino Discovery Platform: An Auditable, Uncertainty-Bearing Toolchain for MINERvA Open-Data Cross-Section Analysis

Breaux, Auto [Tulane U. (main)]↗

DOE OSTI2025

SUDA: A SUrface Dust Analyser for Compositional Mapping of the Galilean Moon Europa

Abstract The Surface Dust Analyser (SUDA) is a mass spectrometer onboard the Europa Clipper mission for investigating the surface composition of the Galilean moon Europa. Atmosphereless planetary moons such as the Galilean satellites are wrapped into a ballistic dust exosphere populated by tiny samples from the moon’s surface produced by impacts of fast micrometeoroids. SUDA will measure the composition of such surface ejecta during close flybys of Europa to obtain key chemical signatures for revealing the satellite’s composition such as organic molecules and salts, history, and geological evolution. Because of their ballistic orbits, detected ejecta can be traced back to the surface with a spatial resolution roughly equal to the instantaneous altitude of the spacecraft. SUDA is a Time-Of-Flight (TOF), reflectron-type impact mass spectrometer, optimized for a high mass resolution which only weakly depends on the impact location. The instrument will measure the mass, speed, charge, elemental, molecular, and isotopic composition of impacting grains. The instrument’s small size of$268 ~\mathrm {mm} \times 250 ~\mathrm {mm} \times 171$ 268 mm × 250 mm × 171 $~\mathrm {mm}$ mm , radiation-hard design, and rather large sensitive area of 220 cm 2 matches well the challenging demands of the Clipper mission.

Astronomy & Astrophysics↗

NASA NTRS2017

NASA's Electric Sail Propulsion System Investigations over the Past Three Years

Personnel from NASA's MSFC have been investigating the feasibility of an advanced propulsion system known as the Electric Sail for future scientific missions of exploration. This team initially won a NASA Space Technology Mission Directorate (STMD) Phase I NASA Innovative Advanced Concept (NIAC) award and then a two year follow-on Phase II NIAC award. This paper documents the findings from this three year investigation. An Electric sail propulsion system is a propellant-less and extremely fast propulsion system that takes advantage of the ions that are present in the solar wind to provide very rapid transit speeds whether to deep space or to the inner solar system. Scientific spacecraft could arrive to Pluto in ~5 years, to the boundary of the solar system in ten to twelve years vs. thirty five plus years it took the Voyager spacecraft. The team's recent focused activities are: 1) Developing a Particle in Cell (PIC) numeric engineering model from the experimental data collected at MSFC's Solar Wind Facility on the interaction between simulated solar wind interaction with a charged bare wire that can be applied to a variety of missions, 2) The development of the necessary tether deployers/tethers to enable successful deployment of multiple, multi km length bare tethers, 3) Determining the different missions that can be captured from this revolutionary propulsion system 4) Conceptual designs of spacecraft to reach various destinations whether to the edge of the solar system, or as Heliophysics sentinels around the sun, or to trips to examine a multitude of asteroids These above activities, once demonstrated analytically, will require a technology demonstration mission (~2021 to 2023) to demonstrate that all systems work together seamlessly before a Heliophysics Electrostatic Rapid Transit System (HERTS) could be given the go-ahead. The proposed demonstration mission will require that a small spacecraft must first travel to cis-lunar space as the Electric Sail must be outside of Earth's Magnetic fields to produce thrust. The paper will outline what was done over the past three years from performing various plasma chamber tests to obtain data for the PIC model development, investigation of tether material trades, and conceptual designs of proposed spacecraft.

Wiegmann, Bruce M.↗

DOE OSTI2026

Fokker-Planck simulations of fast ion ICRF and electron EC heating in a mirror plasma using CQL3D-m

The CQL3D-m continuum bounce-average Fokker-Planck code is adapted for magnetic mirror plasmas [1] and is now routinely used in no-free-parameter classical integrated modeling of mirror devices [2, 3]. In the present effort, we report on two RF methods of plasma heating in mirror machine. The fast ions (FI) are heated by Fast waves at 2nd-4th harmonic, where FIs originate from neutral beam injection at 45 degrees to the magnetic field. The scenario shows an efficient ion heating near the FI bouncing point. The electrons are heated by X-mode launched from the high magnetic field side towards the resonance. Different from the tokamak applications, CQL3D-m provides an evolving self-consistent ambipolar parallel electric field, which determines the shape of the loss cone and hence an accurate confinement time of both ions and electrons. Also, it includes a description of ion and electron sources and sinks (related to charge exchange and impact ionization) which are updated at every time step. CQL3D-m utilizes a fully nonlinear Coulomb collision operator that is important for the significantly non-Maxwellian ion distributions typically established in mirror plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2000

Molecular Dynamics Simulations of Carbon Nanotubes in Water

We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

Walther, J. H.↗

DOE OSTI2023

Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization

Light-driven and photo-curable polymer based additive manufacturing (AM) has enormous potential due to its excellent resolution and precision. Acrylated radical chain-growth polymerized resins are widely used in photopolymer AM due to their fast kinetics, and often serve as a departure point for developing other resin materials for photopolymer-based AM technologies. For successful control of the photopolymer resins, the molecular basis of the acrylate free-radical polymerization has to be understood in detail. We present an optimized reactive force field (ReaxFF) for molecular dynamics (MD) simulations of acrylate polymer resins that captures radical polymerization thermodynamics and kinetics. The force field is trained against an extensive training set including density functional theory (DFT) calculations of reaction pathways along the radical polymerization from methyl acrylate to methyl butyrate, bond dissociation energies, and structures and partial charges of several molecules and radicals. We also found that it was critical to train the force field against an incorrect, nonphysical reaction pathway observed in simulations that used parameters not optimized for acrylate polymerization. As a result, the parameterization process utilizes a parallelized search algorithm, and the resulting model can describe polymer resin formation, crosslinking density, conversion rate, and residual monomers of the complex acrylate mixtures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Bidirectional phonon emission in two-dimensional heterostructures triggered by ultrafast charge transfer

Photoinduced charge transfer in van der Waals heterostructures occurs on the 100 fs timescale despite weak interlayer coupling and momentum mismatch. However, little is understood about the microscopic mechanism behind this ultrafast process and the role of the lattice in mediating it. Here, using femtosecond electron diffraction, we directly visualize lattice dynamics in photoexcited heterostructures of WSe 2 /WS 2 monolayers. Following the selective excitation of WSe 2 , we measure the concurrent heating of both WSe 2 and WS 2 on a picosecond timescale—an observation that is not explained by phonon transport across the interface. Using first-principles calculations, we identify a fast channel involving an electronic state hybridized across the heterostructure, enabling phonon-assisted interlayer transfer of photoexcited electrons. Phonons are emitted in both layers on the femtosecond timescale via this channel, consistent with the simultaneous lattice heating observed experimentally. Taken together, this shows our work indicates strong electron–phonon coupling via layer-hybridized electronic states—a novel route to control energy transport across atomic junctions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Revitalizing Iron Redox by Anion-Insertion-Assisted Ferro- and Ferri-Hydroxides Conversion at Low Alkalinity

Iron hydroxides are desirable alkaline battery electrodes for low cost and environmental beneficence. However, hydrogen evolution on charging and Fe 3 O 4 formation on discharging cause low storage capacity and poor cycling life. Here, we report that green rust (GR) (Fe 2+ 4 Fe 3+ 2 (HO – ) 12 SO 4 ), formed via sulfate insertion, promotes Fe(OH) 2 /FeOOH conversion and shows a discharge capacity of ~211 mAh g –1 in half-cells and Coulombic efficiency of 93% after 300 cycles in full-cells. Theoretical calculations show that Fe(OH) 2 /FeOOH conversion is facilitated by intercalated sulfate anions. Classical molecular dynamics simulations reveal that electrolyte alkalinity strongly impacts the energetics of sulfate solvation, and low alkalinity ensures fast transport of sulfate ions. Anion-insertion-assisted Fe(OH) 2 /FeOOH conversion, also achieved with Cl – ion, paves a pathway toward efficient utilization of Fe-based electrodes for sustainable applications.

25 ENERGY STORAGE↗