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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Solving the “Coloring Problem” in InPd 3– x Ag x ( x = 0–0.7) by Phase Diagrams Modeling and Diffraction Experiments

Here, a series of InPd 3–x Ag x (x = 0–1) compositions were synthesized by conventional high-temperature synthesis, and as-synthesized samples were characterized by powder X-ray diffraction experiments. Up to x = 0.7, InPd 3–x Ag x adopts the ternary substitutional variant of the InPd 3 structure (TiAl 3 -type), when x > 0.7, elemental Ag starts to segregate along with the main phase. Accurate structural characterization in InPd 3–x Ag x faces a critical challenge due to the narrow X-ray scattering contrast among constituents In, Pd, and Ag and nearly identical neutron scattering lengths of Pd and Ag. To overcome this “coloring problem”, a combination of calculation of phase diagrams modeling (CALPHAD) and diffraction techniques (X-ray and neutron) was employed. In the compositional range 0 ≤ x ≤ 0.7, InPd 3–x Ag x presents a ternary variant of the TiAl 3 -type structure, where Ag atoms selectively substitute one (the 2b Wyckoff site) of the two Pd sites in InPd 3 . Notably, in contrast to the isologous InPd 3–x Cu x (x = 0–1) system, Ag substitution does not form an ordered VRh 2 Sn-type structure at the limiting composition. The distinct site preference in InPd 3–x Ag x is elucidated by charge population analysis, electronic structure calculations, and orbital-resolved chemical bonding investigations, and the extent of substitution is supported by formation free energy calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ultrafast Dynamics of Excitonic Complexes in Electrolyte-Gated Monolayer MoS 2

Understanding and controlling ultrafast excitons and trion dynamics in monolayer transition metal dichalcogenides (TMDs) is critical for optoelectronic and photonic applications. These dynamics depend strongly on carrier density, but most studies use fluence-dependence to modulate electron-hole populations rather than direct electrostatic gating that is more relevant to optoelectronic devices. We utilize electrolyte gating to tune the ground-state carrier density of monolayer MoS 2 and probe excitonic dynamics using transient absorption spectroscopy, thereby modifying absorption through bandgap renormalization, screening, phase-space filling, and exciton-trion crossover. Spectral deconvolution reveals distinct but coupled exciton and trion dynamics. Excitons form independently of voltage but relax faster with increasing carrier density, consistent with Auger-like processes, while trions decay more rapidly through multiple channels. At higher voltages, trion relaxation shifts from a sub-picosecond cooling to slower trapping-assisted processes. Furthermore, our results provide missing insights into the interplay between excitons and trions in monolayer MoS 2 , relevant for TMD-based optoelectronics.

chalcogenides↗
DOE OSTI2024

Excitonic Mott insulator in a Bose-Fermi-Hubbard system of moiré WS 2 /WSe 2 heterobilayer

Understanding the Hubbard model is crucial for investigating various quantum many-body states and its fermionic and bosonic versions have been largely realized separately. Recently, transition metal dichalcogenides heterobilayers have emerged as a promising platform for simulating the rich physics of the Hubbard model. In this work, we explore the interplay between fermionic and bosonic populations, using a WS 2 /WSe 2 heterobilayer device that hosts this hybrid particle density. We independently tune the fermionic and bosonic populations by electronic doping and optical injection of electron-hole pairs, respectively. This enables us to form strongly interacting excitons that are manifested in a large energy gap in the photoluminescence spectrum. The incompressibility of excitons is further corroborated by observing a suppression of exciton diffusion with increasing pump intensity, as opposed to the expected behavior of a weakly interacting gas of bosons, suggesting the formation of a bosonic Mott insulator. We explain our observations using a two-band model including phase space filling. Our system provides a controllable approach to the exploration of quantum many-body effects in the generalized Bose-Fermi-Hubbard model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impurity transport study based on measurement of visible wavelength high-n charge exchange transitions at W7-X

Abstract A recently installed high-speed charge exchange diagnostic at the W7-X stellarator has been used to identify several high-n Rydberg emission lines near 500 nm following impurity injections. The wavelengths of observed high-n Rydberg transitions are independent of the impurity species and originate from ions with ionization states ranging from 14+ to 45+ suggesting that this approach can be applied to a variety of heavy impurities. Moreover, little to no passive signal is observed since the high-n energy levels are unlikely to be populated by electron impact excitation. The combination of the newly developed diagnostic and the observation of high-n Rydberg states provides spatially resolved, high-speed measurements of multiple charge states which are analyzed in a Bayesian inference framework to determine both impurity diffusion and convection profiles. Measurements from the 2023 experimental campaign conclusively show high diffusion and an inward pinch in the core, well above predictions by neoclassical theory.

Physics↗
DOE OSTI2024

TeV Neutrinos and Hard X-Rays from Relativistic Reconnection in the Corona of NGC 1068

Abstract The recent discovery of astrophysical neutrinos from the Seyfert galaxy NGC 1068 suggests the presence of nonthermal protons within a compact “coronal” region close to the central black hole. The acceleration mechanism of these nonthermal protons remains elusive. We show that a large-scale magnetic reconnection layer, of the order of a few gravitational radii, may provide such a mechanism. In such a scenario, rough energy equipartition between magnetic fields, X-ray photons, and nonthermal protons is established in the reconnection region. Motivated by recent 3D particle-in-cell simulations of relativistic reconnection, we assume that the spectrum of accelerated protons is a broken power law, with the break energy being constrained by energy conservation (i.e., the energy density of accelerated protons is at most comparable to the magnetic energy density). The proton spectrum is dn p / dE p ∝ E p − 1 below the break and dn p / dE p ∝ E p − s above the break, with IceCube neutrino observations suggesting s ≃ 3. Protons above the break lose most of their energy within the reconnection layer via photohadronic collisions with the coronal X-rays, producing a neutrino signal in good agreement with the recent observations. Gamma rays injected in photohadronic collisions are cascaded to lower energies, sustaining the population of electron–positron pairs that makes the corona moderately Compton thick.

Astronomy & Astrophysics↗
DOE OSTI2022

Subpicosecond Optical Stress Generation in Multiferroic BiFeO 3

We report optical excitation leads to ultrafast stress generation in the prototypical multiferroic BiFeO 3 . The time scales of stress generation are set by the dynamics of the population of excited electronic states and the coupling of the electronic configuration to the structure. X-ray free-electron laser diffraction reveals high-wavevector subpicosecond-time scale stress generation following ultraviolet excitation of a BiFeO 3 thin film. Stress generation includes a fast component with a 1/e rise time with an upper limit of 300 fs and longer-rise time components extending to 1.5 ps. The contributions of the fast and delayed components vary as a function of optical fluence, with a reduced a fast-component contribution at high fluence. The results provide insight into stress-generation mechanisms linked to the population of excited electrons and point to new directions in the application of nanoscale multiferroics and related ferroic complex oxides. The fast component of the stress indicates that structural parameters and properties of ferroelectric thin film materials can be optically modulated with 3 dB bandwidths of at least 0.5 THz.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Energy Conversion and Electron Acceleration and Transport in 3D Simulations of Solar Flares

Recent observations and simulations indicate that solar flares undergo extremely complex 3D evolution, making 3D particle transport models essential for understanding electron acceleration and interpreting flare emissions. In this study, we investigate this problem by solving Parker’s transport equation with 3D MHD simulations of solar flares. By examining energy conversion in the 3D system, we evaluate the roles of different acceleration mechanisms, including reconnection current sheet (CS), termination shock (TS), and supra-arcade downflows (SADs). We find that large-amplitude turbulent fluctuations are generated and sustained in the 3D system. The model results demonstrate that a significant number of electrons are accelerated to hundreds of keV and even a few MeV, forming power-law energy spectra. These energetic particles are widely distributed, with concentrations at the TS and in the flare looptop region, consistent with results derived from recent hard X-ray (HXR) and microwave (MW) observations. By selectively turning particle acceleration on or off in specific regions, we find that the CS and SADs effectively accelerate electrons to several hundred keV, while the TS enables further acceleration to MeV. However, no single mechanism can independently account for the significant number of energetic electrons observed. Instead, the mechanisms work synergistically to produce a large population of accelerated electrons. Our model provides spatially and temporally resolved electron distributions in the whole flare region and at the flare footpoints, enabling synthetic HXR and MW emission modeling for comparison with observations. These results offer important insights into electron acceleration and transport in 3D solar flare regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Revealing Parallel Inter‐ and Intra‐Ligand Charge Transfer Dynamics in [Ru(L) 2 (dppz)] 2+ Molecular Lightswitch with N K‐Edge X‐Ray Absorption Spectroscopy

In photoactive metal complexes the localization of photoexcited charges dictates the site of chemical reactivity, but few studies measure the charge redistribution in these systems with spatial precision. Herein, we track the inter- and intra-ligand charge transfer processes that underpin light-driven charge separation in the well-studied “molecular lightswitch” [Ru(bpy) 2 dppz] 2+ (aqueous [Ruthenium II (2,2′-bipyridine)2(dipyrido[3,2-a:2′,3′-c]phenazine)] 2+ [Cl − ] 2 ) by probing the electronic structure of ligand nitrogen atoms in real-time using ultrafast X-ray absorption spectroscopy and first principles calculations. We confirm the localization of excited electron density on the phenazine N atoms of dppz and we newly identify two parallel electron transfer pathways to populate this state. Sub-70 fs electron transfer to the phenazine portion of dppz is observed and attributed to intra-ligand electron transfer following Ru-to-dppz metal-to-ligand charge transfer (MLCT) excitation. This fast charge transfer was not reported in prior ultrafast studies. The slower (ca. 2 ps) charge transfer reported extensively in time-resolved optical absorption and emission studies is reassigned here to inter-ligand electron “hopping” between nearly isoenergetic ligand moieties following Ru-to-bpy MLCT excitation. In conclusion, the results demonstrate much faster charge separation than previously identified in this well-studied system, highlighting how extended azaacene ligand motifs promote the competitive charge transfer processes needed to drive light-driven electron transfer chemistry.

Donor-acceptor systems↗
DOE OSTI2020

Generation and suppression of runaway electrons in MST tokamak plasmas

This paper discusses the behavior of runaway electrons in tokamak plasmas at low electron density, plasma current, and magnetic field using experimental data from the Madison Symmetric Torus and computational data from the NIMROD nonlinear resistive 3D MHD code. Density thresholds for the onset and suppression of runaway electrons are determined experimentally in steady tokamak plasmas, and in plasmas with a population of runaway electrons, resonant magnetic perturbations with different poloidal mode numbers are applied. Poloidal mode number m = 3 perturbations suppress the runaway electrons, while perturbations with m = 1 have little effect. This difference is consistent with the difference in computed magnetic topologies. The m = 1 RMP has minimal effect on the topology, while the m = 3 RMP produces a broad region of stochasticity, which can allow for rapid loss of the runaway electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

First Sagittarius A* Event Horizon Telescope Results. V. Testing Astrophysical Models of the Galactic Center Black Hole

In this paper we provide a first physical interpretation for the Event Horizon Telescope's (EHT) 2017 observations of Sgr A*. Our main approach is to compare resolved EHT data at 230 GHz and unresolved non-EHT observations from radio to X-ray wavelengths to predictions from a library of models based on time-dependent general relativistic magnetohydrodynamics simulations, including aligned, tilted, and stellar-wind-fed simulations; radiative transfer is performed assuming both thermal and nonthermal electron distribution functions. We test the models against 11 constraints drawn from EHT 230 GHz data and observations at 86 GHz, 2.2μm, and in the X-ray. All models fail at least one constraint. Light-curve variability provides a particularly severe constraint, failing nearly all strongly magnetized (magnetically arrested disk (MAD)) models and a large fraction of weakly magnetized models. A number of models fail only the variability constraints. We identify a promising cluster of these models, which are MAD and have inclination i ≤ 30°. They have accretion rate (5.2–9.5) × 10$^{−9}$ M $_{⊙}$ yr$^{−1}$, bolometric luminosity (6.8–9.2) × 10$^{35}$ erg s$^{−1}$, and outflow power (1.3–4.8) × 10$^{38}$ erg s$^{−1}$. We also find that all models with i ≥ 70° fail at least two constraints, as do all models with equal ion and electron temperature; exploratory, nonthermal model sets tend to have higher 2.2μm flux density; and the population of cold electrons is limited by X-ray constraints due to the risk of bremsstrahlung overproduction. Finally, we discuss physical and numerical limitations of the models, highlighting the possible importance of kinetic effects and duration of the simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Energetic Nonthermal Electrons within the Above-the-looptop Regions in Solar Flares: Acceleration, Feedback, and Quasiperiodic Pulsations

Solar flares are among the most dramatic events in the solar system, releasing substantial magnetic energy and accelerating a large number of electrons to high energies. Notably, in certain events, the above-the-looptop region may contain a significant population of nonthermal electrons, both in number and energy. For the first time, we adopt a novel numerical method that combines magnetohydrodynamics with energetic particles incorporating feedback from nonthermal electrons to investigate electron acceleration and transport in solar flares. We find that a large fraction of energetic electrons are accelerated via the current sheet and termination shock regions. Most energetic electrons are concentrated in the above-the-looptop region, carrying a sizable amount of the released energy. We observe that greater feedback of nonthermal electrons leads to steeper energy spectra. The energy density of the nonthermal electrons oscillates due to the periodic impact of magnetic islands into the above-the-looptop region, which may help explain the observed quasiperiodic pulsations. Our simulations provide new insights into the origin of nonthermal electrons and associated emissions in the above-the-looptop region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Conformer-Specific Dissociation Dynamics in Dimethyl Methylphosphonate Radical Cation

The dynamics of the dimethyl methylphosphonate (DMMP) radical cation after production by strong field adiabatic ionization have been investigated. Pump-probe experiments using strong field 1300 nm pulses to adiabatically ionize DMMP and a 800 nm non-ionizing probe induce coherent oscillations of the parent ion yield with a period of about 45 fs. The yields of two fragments, PO 2 C 2 H 7 + and PO 2 CH 4 + , oscillate approximately out of phase with the parent ion, but with a slight phase shift relative to each other. We use electronic structure theory and nonadiabatic surface hopping dynamics to understand the underlying dynamics. The results show that while the cation oscillates on the ground state along the P=O bond stretch coordinate, the probe excites population to higher electronic states that can lead to fragments PO 2 C 2 H 7 + and PO 2 CH 4 + . The computational results combined with the experimental observations indicate that the two conformers of DMMP that are populated under experimental conditions exhibit different dynamics after being excited to the higher electronic states of the cation leading to different dissociation products. These results highlight the potential usefulness of these pump-probe measurements as a tool to study conformer-specific dynamics in molecules of biological interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

An Anomalous Electron Configuration Among 3d Transition Metal Atoms

Physical properties of materials are mainly determined by valence electron configurations, where different valence shells would induce divergent phenomena. In compounds containing Sc 2+ , 3d electron occupancy is expected, same as other transition metal atoms like Ti 3+ . But this situation still awaits experimental verification. In this work, we selected ScS to measure the valence electron density and orbital population of Sc2+ through delicate quantitative convergent-beam electron diffraction. Though the [Ar]3d 1 configuration is confirmed in ionic Sc 2+ , the unintuitive occupation of 4s orbital is concluded with the absence of 3d orbital features around Sc-atom sites and nearly bare population of t2g orbital. It should be the first time to report this special electron configuration in a transition metal compound, in which 4s rather than 3d orbital is preferred. Our findings reveal the distinct behavior of Sc, and probable ways to modulate material properties by controlling electron orbitals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurements and kinetic modeling of O 2 vibrational kinetics in O 2 –Ar mixtures partially dissociated by a Ns pulse discharge

Vibrational kinetics of O 2 is studied during the O atom recombination in an O 2 –Ar mixture, partially dissociated by a burst of ns discharge pulses in a heated plasma flow reactor. The time-resolved temperature in the discharge afterglow is determined by Rayleigh scattering. Time-resolved O atom number density is measured by ps Two-Photon absorption Laser Induced Fluorescence, calibrated in xenon. Time-resolved vibrational level populations of molecular oxygen, O 2 (v= 8–20), are measured by ps Laser Induced Fluorescence (LIF), with the absolute calibration by NO LIF. Time-resolved ozone number density is monitored by broadband UV absorption. The results are compared with the predictions of a state-specific kinetic model. The experimental data indicate a rapid initial decay of O 2 (v) populations generated by electron impact in the discharge, due to the vibration-translation (V–T) relaxation by O atoms. This is followed by a slower population reduction, on the time scale much longer compared to that for V–T relaxation or vibration-vibration (V–V) exchange. Both O atoms and the O 2 (v) populations decay on the same time scale, indicating that chemical reactions initiated by the O atom recombination result in the generation of vibrationally excited O 2 molecules. These trends are reproduced by the kinetic model, which shows that the reaction of O atoms with ozone is the dominant pathway of O 2 (v) generation at the present conditions. The predicted relative O 2 (v) populations are close to the experimental results, but absolute number densities differ from the experimental data. This is likely due to uncertainties in the absolute calibration of LIF measurements and in the spectroscopic model used in the data reduction. The present work demonstrates the capability for the absolute, time-resolved measurements of vibrationally excited O 2 in recombining gas flows, to quantify the energy partition in the recombination reactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

The Third Fermi Large Area Telescope Catalog of Gamma-Ray Pulsars

We present 294 pulsars found in GeV data from the Large Area Telescope (LAT) on the Fermi Gamma-ray Space Telescope. Another 33 millisecond pulsars (MSPs) discovered in deep radio searches of LAT sources will likely reveal pulsations once phase-connected rotation ephemerides are achieved. A further dozen optical and/or X-ray binary systems colocated with LAT sources also likely harbor gamma-ray MSPs. This catalog thus reports roughly 340 gamma-ray pulsars and candidates, 10% of all known pulsars, compared to ≤11 known before Fermi. Half of the gamma-ray pulsars are young. Of these, the half that are undetected in radio have a broader Galactic latitude distribution than the young radio-loud pulsars. The others are MSPs, with six undetected in radio. Overall, ≥236 are bright enough above 50 MeV to fit the pulse profile, the energy spectrum, or both. For the common two-peaked profiles, the gamma-ray peak closest to the magnetic pole crossing generally has a softer spectrum. The spectral energy distributions tend to narrow as the spindown power $\dot{E}$ decreases to its observed minimum near 10 33 erg s -1 , approaching the shape for synchrotron radiation from monoenergetic electrons. We calculate gamma-ray luminosities when distances are available. Our all-sky gamma-ray sensitivity map is useful for population syntheses. The electronic catalog version provides gamma-ray pulsar ephemerides, properties, and fit results to guide and be compared with modeling results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Catabolism and interactions of uncultured organisms shaped by eco-thermodynamics in methanogenic bioprocesses

We currently understand the carbon cycle in methanogenic environments as trophic interactions revolving around interspecies H 2 transfer between organotrophs and methanogens. However, many H 2 -generating processes are thermodynamically sensitive to H 2 accumulation and can be inhibited by high H 2 concentrations produced by other metabolisms. To uncover how anaerobes combat this H 2 conflict in situ, we employ metagenomics and metatranscriptomics to revisit a model ecosystem that has inspired many foundational discoveries in anaerobic ecology – methanogenic bioreactors. Through analysis of 15 anaerobic digesters, we recover 1343 high-quality metagenome-assembled genomes (MAGs) and corresponding gene expression profiles for diverse uncultured lineages spanning 66 phyla and reconstruct their individual metabolic capacities. We discover that diverse uncultured organotrophic populations can drive H 2 -sensitive degradation through (i) metabolic coupling with concurrent H 2 -tolerant catabolism, (ii) unprecedented shifts from H 2 generation to CO 2 -reducing formate transfer and cytochrome/pili-mediated direct interspecies electron transfer for avoiding thermodynamic conflict, and (iii) integration of low-concentration O 2 as an ancillary thermodynamics-enhancing electron sink. Archaeal populations in situ support the above processes through novel metabolisms distinct from conventional methanogenesis – high-affinity H 2 oxidation driven by methyl-reducing methanogenesis and concomitant uptake of formate, electrons, and acetate from HS metabolism by Methanothrix. In total, synthesis of omics analyses and eco-thermodynamics reveals overlooked metabolic behavior and interactions of uncultured organisms that address a central issue in methanogenic carbon cycling, thermodynamic conflict among diverse concurrent metabolic processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Stellar Neutrino Emission across the Mass–Metallicity Plane

We explore neutrino emission from nonrotating, single-star models across six initial metallicities and 70 initial masses from the zero-age main sequence to the final fate. Overall, across the mass spectrum, we find metal-poor stellar models tend to have denser, hotter, and more massive cores with lower envelope opacities, larger surface luminosities, and larger effective temperatures than their metal-rich counterparts. Across the mass–metallicity plane we identify the sequence (initial CNO → 14 N → 22 Ne → 25 Mg → 26 Al → 26 Mg → 30 P → 30 Si) as making primary contributions to the neutrino luminosity at different phases of evolution. For the low-mass models we find neutrino emission from the nitrogen flash and thermal pulse phases of evolution depend strongly on the initial metallicity. For the high-mass models, neutrino emission at He-core ignition and He-shell burning depends strongly on the initial metallicity. Antineutrino emission during C, Ne, and O burning shows a strong metallicity dependence with 22 Ne(α, n) 25 Mg providing much of the neutron excess available for inverse-β decays. We integrate the stellar tracks over an initial mass function and time to investigate the neutrino emission from a simple stellar population. We find average neutrino emission from simple stellar populations to be 0.5–1.2 MeV electron neutrinos. Lower metallicity stellar populations produce slightly larger neutrino luminosities and average β decay energies. This study can provide targets for neutrino detectors from individual stars and stellar populations. We provide convenient fitting formulae and open access to the photon and neutrino tracks for more sophisticated population synthesis models.

79 ASTRONOMY AND ASTROPHYSICS↗