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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A new approach to include electron interaction effects in super transition array opacity theory

A method is presented for the improved calculation of super-shell partition functions which include the repulsive electron–electron interaction energy terms in the Boltzmann factor. Heretofore these interaction terms were approximately treated via the use of Feynman–Jensen inequalities. Further, such investigations are of particular interest for the super-transition-array approach of hot-plasma radiative opacity.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Raman spectroscopy of uranium nitride kernels

Uranium nitride is an advanced fuel candidate for a wide variety of advanced nuclear reactors. This work summarizes the first characterization of UN kernels by Raman spectroscopy. First-principles density functional theory calculations were performed to predict the Raman spectra of uranium sesquinitride (U 2 N 3 ), uranium dinitride (UN 2 ), uranium mononitride (UN), uranium monocarbide (UC), as well as U-N-C (UN 1-x C x ) and a U-N-C-O mixture. Further, a core–shell structure was identified by scanning electron microscopy and Raman spectroscopy imaging. A signal at ~500 cm -1 was identified on the periphery of the core-shell structure, possibly corresponding to U 2 N 3 and/or UN 2 . This signal broadens and shifts to 470 cm -1 because of the formation of UNC, UNCO or U 2 N 3+x structures. The culmination of this work demonstrates the feasibility of using Raman spectroscopy to identify variations in composition and phases in UN kernels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultrafast molecular frame electronic coherences from lab frame scattering anisotropies

Electronic coherences in molecules are ultrafast charge oscillations on the molecular frame (MF) and their direct observation and separation from electronic population dynamics is challenging. Here we present a valence shell lab frame (LF) scattering method suited to probing electronic coherences in isolated systems. MF electronic coherences lead to LF electronic anisotropies observable by ultrafast angle-resolved scattering. Moment analysis of the LF anisotropy completely separates electronic coherences from population dynamics, demonstrated in excited state NH 3 using ultrafast time-energy-angle-resolved photoelectron spectroscopy. Overall, this general approach applies equally to attosecond/femtosecond electronic coherences in isolated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2000

Drift Loss-Cone Distributions Electrons in the Jovian Synchrotron Zone from 06 and VIP4 Models

Relativistic electrons (10-50 MeV) play an important role to account for the observed synchrotron decimetric radiation in Jupiter's inner radiation belt (L < 4). A detailed knowledge of these electron distributions is required to understand the synchrotron emission observations and the associated on-going physical processes. In this paper, instead of assuming electrons drift along constant L-shell at the magnetic equator as many earlier studies adopted, we calculate the size of the theoretical drift-loss cone for relativistic electrons using both the O6 and VIP4 magnetic field models. Model maps of the synchrotron emission for specific electron distributions are shown for comparison.

Wang, K.↗
NASA NTRS1983

On the nature of the bonding in Cu2 - An ab initio viewpoint

The bonding in Cu2 has been calculatively investigated. A CASSCF calculation is performed where the two 4s electrons are distributed in all possible ways among the 4s and 4p orbitals. The CAS results have a 3d population of 9.99. The corresponding orbitals between the CAS core orbitals at r(e) and the atomic SCF core orbitals show an overlap of 13.9992 out of a possible 14, with all of the change in sigma space. Thus, the CAS results show virtually no change in the d orbitals relative to the atom and can be considered as showing only a single bond. The reduction in 3d population, the decrease in r(e), and the increase in D(e) upon correlating the 3d shell indicates that the 3d electrons are slightly involved in the bonding, but there is no indication of the formation of a triple bond.

Bauschlicher, C. W., Jr.↗
NASA NTRS2018

An Empirical Model of Radiation Belt Electron Pitch Angle Distributions Based On Van Allen Probes Measurements

Based on over 4 years of Van Allen Probes measurements, an empirical model of radiation belt electron equatorial pitch angle distribution (PAD) is constructed. The model, developed by fitting electron PADs with Legendre polynomials, provides the statistical PADs as a function of L-shell (L = 1-6), magnetic local time, electron energy (~30 keV to 5.2 MeV), and geomagnetic activity (represented by the Dst index) and is also the first empirical PAD model in the inner belt and slot region. For megaelectron volt electrons, model results show more significant day-night PAD asymmetry of electrons with higher energies and during disturbed times, which is caused by geomagnetic field configuration and flux radial gradient changes. Steeper PADs with higher fluxes around 90° pitch angle and lower fluxes at lower pitch angles for higher energy electrons and during active times are also present, which could be due to electromagnetic ion cyclotron wave scattering. For hundreds of kiloelectron volt electrons, cap PADs are generally present in the slot region during quiet times and their energy-dependent features are consistent with hiss wave scattering, while during active times, cap PADs are less significant especially at outer part of slot region, which could be due to the complex energizing and transport processes. The 90°-minimum PADs are persistently present in the inner belt and appear in the slot region during active times, and minima at 90° pitch angle are more significant for electrons with higher energies, which could be a critical evidence in identifying the underlying physical processes responsible for the formation of 90°-minimum PADs.

Zhao, H.↗
DOE OSTI2021

PreMevE Update: Forecasting Ultra-Relativistic Electrons Inside Earth's Outer Radiation Belt

Energetic electrons inside Earth's Van Allen belts pose a major radiation threat to spaceborne electronics that often play vital roles in modern society. Ultra-relativistic electrons with energies greater than or equal to two megaelectron-volt (MeV) are of particular interest, and thus forecasting these ≥2 MeV electrons has a significant meaning to all space sectors. Here, we update the latest development of the predictive model for MeV electrons in the outer radiation belt. The new version, called PREdictive MEV Electron (PreMevE)-2E, forecasts ultra-relativistic electron flux distributions across the outer belt, with no need for in situ measurements of the trapped MeV electron population except at the geosynchronous orbit (GEO). Model inputs include precipitating electrons observed in low-Earthorbits by NOAA satellites, upstream solar wind speeds and densities from solar wind monitors, as well as ultra-relativistic electrons measured by one Los Alamos GEO satellite. We evaluated 32 supervised machine learning models that fall into four different classes of linear and neural network architectures, and successfully tested ensemble forecasting by using groups of top-performing models. All models are individually trained, validated, and tested by in situ electron data from NASA's Van Allen Probes mission. It is shown that the final ensemble model outperforms individual models at most L-shells, and this PreMevE-2E model can provide 25-h (~1-day) and 50-h (~2-day) forecasts with high mean performance efficiency and correlation values. Our results also suggest that this new model is dominated by nonlinear components at L-shells <~4 for ultra-relativistic electrons, different from the dominance of linear components for 1 MeV electrons as previously discovered.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Nucleon off-shell structure and the free neutron valence structure from A=3 inclusive electron scattering measurements

Understanding the differences between the distribution of quarks bound in protons and neutrons is key for constraining the mechanisms of SU(6) spin-flavor symmetry breaking in Quantum Chromodynamics (QCD). While vast amounts of proton structure measurements were done, data on the structure of the neutron is much more spars as experiments typically extract the structure of neutrons from measurements of light atomic nuclei using model-dependent corrections for nuclear effects. Recently the MARATHON collaboration performed such an extraction by measuring inclusive deep-inelastic electron-scattering on helium-3 and tritium mirror nuclei where nuclear effects are expected to be similar and thus be suppressed in the helium-3 to tritium ratio. Here we evaluate the model dependence of this extraction by examining a wide range of models including the effect of using instant-form and light-cone nuclear wave functions and several different parameterizations of nucleon modification effects, including those with and without isospin dependence. We find that, while the data cannot differentiate among the different models of nuclear structure and nucleon modification, they consistently prefer a neutron-to-proton structure function ratio of at $x_B \rightarrow 1$ of $\sim 0.4$ with a typical uncertainty ($1\sigma$) of $\sim0.05$ and $\sim0.10$ for isospin-independent and isospin-dependent modification models, respectively. While strongly favoring SU(6) symmetry breaking models based on perturbative QCD and the Schwinger-Dyson equation calculation, the MARATHON data do not completely rule out the scalar di-quark models if an isospin-dependent modification exist.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Probing the atomically diffuse interfaces in Pd@Pt core-shell nanoparticles in three dimensions

Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic structures of palladium-platinum core-shell nanoparticles at the single-atom level using atomic resolution electron tomography. We quantify the rich structural variety of core-shell nanoparticles with heteroepitaxy in 3D at atomic resolution. Instead of forming an atomically-sharp boundary, the core-shell interface is found to be atomically diffuse with an average thickness of 4.2 Å, irrespective of the particle’s morphology or crystallographic texture. The high concentration of Pd in the diffusive interface is highly related to the free Pd atoms dissolved from the Pd seeds, which is confirmed by atomic images of Pd and Pt single atoms and sub-nanometer clusters using cryogenic electron microscopy. These results advance our understanding of core-shell structures at the fundamental level, providing potential strategies into precise nanomaterial manipulation and chemical property regulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Time-resolved site-selective imaging of predissociation and charge transfer dynamics: the CH 3 I B-band

The predissociation dynamics of the 6s (B 2 E) Rydberg state of gas-phase CH 3 I were investigated by time-resolved Coulomb-explosion imaging using extreme ultraviolet (XUV) free-electron laser pulses. Inner-shell ionization at the iodine 4d edge was utilized to provide a site-specific probe of the ensuing dynamics. The combination of a velocity-map imaging (VMI) spectrometer coupled with the pixel imaging mass spectrometry (PImMS) camera permitted three-dimensional ionic fragment momenta to be recorded simultaneously for a wide range of iodine charge states. In accord with previous studies, initial excitation at 201.2 nm results in internal conversion and subsequent dissociation on the lower-lying A-state surface on a picosecond time scale. Examination of the time-dependent yield of low kinetic energy iodine fragments yields mechanistic insights into the predissociation and subsequent charge transfer following multiple ionization of the iodine products. The effect of charge transfer was observed through differing delay-dependencies of the various iodine charge states, from which critical internuclear distances for charge transfer could be inferred and compared to a classical over-the-barrier model. Time-dependent photofragment angular anisotropy parameters were extracted from the central slice of the Newton sphere, without Abel inversion, and highlight the effect of rotation of the parent molecule before dissociation, as observed in previous works. Our results demonstrate the ability to perform three-dimensional ion imaging at high event rates and showcase the potential benefits of this approach, particularly in relation to further time-resolved studies at free-electron laser facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Evaluating Brightness and Stability of Cathodoluminescence from Colloidal Semiconductor Nanocrystals

Cathodoluminescence offers promise as a technique for correlation of atomic structure with electronic structure at the level of individual nanoparticles or even defects, with the ability to analyze complex nanostructures at length-scales far below those typically available to optical spectroscopy. Unlike other forms of electron microscopy, cathodoluminescence offers direct insights into the electronic structure of the visualized sample. Despite reports more than 10 years ago of individual nanoparticle cathodoluminescence, effective cathodoluminescence collection from colloidal semiconductor materials is relatively rare and remains challenging due to the instability of materials under the conditions of electron beam irradiation. In this work, to clarify the roadblocks for cathodoluminescence analysis of colloidal nanocrystals, we attempt a comprehensive study of the cathodoluminescence properties of semiconductor quantum shells, which have a thin concentric CdSe shell surrounding CdS nanoparticles, then surrounded by a further concentric CdS shell. These same materials were recently demonstrated to show promising scintillation performance in radioluminescence measurements, including high brightness (up to 100 ph/keV) and excellent durability. Comparative quantum yield measurements are designed to assess the brightness of semiconductor nanocrystal films, which show that the quantum shells are much less bright under electron irradiation compared to X-ray photons. Instability of CL emission is assigned to charging effects on the samples—and not thermal effects—through a series of voltage, current, dwell time, and atmospheric pressure experiments.

cathodoluminescence↗
NASA NTRS1987

Whistler mode emissions in the Uranian radiation belts

Voyager 2 detected intense whistler mode emissions and fluxes of energetic electrons during the outbound pass through the region of auroral L shells. The observed energetic (E greater than 22 keV) electron distribution, a model warm (E less than 27.5 keV) electron distribution, and the cold plasma density profile deduced by Kurth et al. (1987) are used to calculate the ray path-integrated spatial amplification of whistlers which arrive at Voyager 2 from the magnetic equator. By matching the calculated amplification and the relative gains at different frequencies deduced from the observed whistler power spectrum, the pitch angle anisotropy parameters of the electron distributions are determined to within a fairly narrow range of values. The estimated bounce average pitch angle diffusion coefficient indicates that electrons are on strong diffusion over a wide range in energies. The electron precipitation energy flux is sufficient to produce the observed auroral light emissions.

Coroniti, F. V.↗
DOE OSTI2021

Ultrafast coherent motion and helix rearrangement of homodimeric hemoglobin visualized with femtosecond X-ray solution scattering

Ultrafast motion of molecules, particularly the coherent motion, has been intensively investigated as a key factor guiding the reaction pathways. Recently, X-ray free-electron lasers (XFELs) have been utilized to elucidate the ultrafast motion of molecules. However, the studies on proteins using XFELs have been typically limited to the crystalline phase, and proteins in solution have rarely been investigated. Here we applied femtosecond time-resolved X-ray solution scattering (fs-TRXSS) and a structure refinement method to visualize the ultrafast motion of a protein. We succeeded in revealing detailed ultrafast structural changes of homodimeric hemoglobin involving the coherent motion. In addition to the motion of the protein itself, the time-dependent change of electron density of the hydration shell was tracked. Besides, the analysis on the fs-TRXSS data of myoglobin allows for observing the effect of the oligomeric state on the ultrafast coherent motion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Magnetic field impact on the laser heating in MagLIF

Prior to implosion in Magnetized Liner Inertial Fusion (MagLIF), the fuel is heated to temperatures on the order of several hundred eV with a multi-kJ, multi-ns laser pulse. In this paper, we present two laser heated plasma experiments, relevant to the MagLIF preheat stage, performed at Z with beryllium liners filled with deuterium and a trace amount of argon. In one experiment, there is no magnetic field and, in the other, the liner and fuel are magnetized with an 8.5 T axial magnetic field. The recorded time integrated, spatially resolved spectra of the Ar K-shell emission are sensitive to electron temperature T e . Individual analysis of the spatially resolved spectra produces electron temperature distributions T e (z) that are resolved along the axis of laser propagation. In the experiment with magnetic field, the plasma reaches higher temperatures and the heated region extends deeper within the liner than in the unmagnetized case. Radiation magnetohydrodynamics simulations of the experiments are presented and post-processed. A comparison of the results from experimental and simulated data reveals that the simulations underpredict T e in both cases but the differences are larger in the case with magnetic field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Near infra-red magnitudes of 248 early-type emission-line stars and related objects.

Nearly 250 early-type emission-line stars have been observed in the near infrared; approximately two thirds of these are found to exhibit excess radiation at these wavelengths. Two distinct mechanisms may contribute to the infra-red excesses: thermal radiation from circumstellar dust, and electron bremsstrahlung originating in a shell of ionized gas. It is not currently possible to distinguish between these two alternatives using infra-red photometry alone.

Allen, D. A.↗
NASA NTRS1980

Mass loss from UW Canis Majoris

The present analysis is an application of the theory described by Lucy (1971) for the calculation of P Cygni resonance line profiles formed by isotropic and coherent scattering in spherically symmetric expanding circumstellar envelopes. Copernicus satellite measurements of resonance features in the FUV spectrum of the O 7 supergiant UW Canis Majoris (= HD 57060) are compared with theoretical P Cygni profiles. Grids of line profiles are computed using four free parameters which contain information about the velocity law, ionization equilibrium, temperature, and envelope density. Thus, with the assumption of a spherically symmetric steady flow, and of solar element abundances, the stellar mass loss rate and the electron temperature of the expanding shell can be derived. The mass flow is treated in a fully transonic way, i.e., the Sobolev approximation is applied.

Drechsel, H.↗
NASA NTRS1986

The role of spinning electrons in paramagnetic phenomena

An attempt is made to explain paramagnetic phenomena without assuming the orientation of a molecule or ion in a magnetic field. Only the spin angular momentum is assumed to be responsible. A derivative of the Gurie-Langevin law and the magnetic moments of ions are given as a function of the number of electrons in an inner, incomplete shell. An explanation of Gerlach's experiments with iron and nickel vapors is attempted. An explanation of magnetomechanical experiments with ferromagne elements is given.

Bose, D. M.↗