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

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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Test-Particle Simulations of Linear and Nonlinear Interactions Between a 2-D Whistler-Mode Wave Packet and Radiation Belt Electrons

Using test-particle simulations, we describe (in 2-D) the interaction of an ensemble of electrons with a discrete whistler-mode wave packet, which propagates with a moderate wave-normal angle with respect to the background magnetic field. We evaluate both the average transport coefficients used in quasi-linear diffusion transport and also the full nonlinear wave-particle interactions. The magnitude of the calculated diffusion coefficients is found to increase proportionally to the wave amplitude squared, in agreement with quasi-linear diffusion theory. Cyclotron resonance of counterstreaming electrons (n = 1 harmonic number) is more important for pitch angle scattering than Landau resonance. Landau resonance of costreaming electrons (n = 0) is comparable to cyclotron resonance for energy diffusion and advection. Strong acceleration of high pitch angle, costreaming electrons arises in nonlinear wave-particle interactions with high-amplitude waves. In our simulations with zero parallel electric field, the energy source for electron acceleration is the wave’s perpendicular electric field, in both the cyclotron and Landau resonances. The Landau resonance can happen even with zero parallel electric field, if the wave packet propagates with a finite wave-normal angle. This resonance between the particle’s azimuthal velocity and the wave fields leads to trapping and substantial parallel acceleration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Absorption of ac fields in amorphous indium-oxide films

Absorption data from applied ac fields in Anderson-localized amorphous indium-oxide (In{sub x}O) films are shown to be frequency and disorder dependent. The absorption shows a roll-off at a frequency which is much lower than the electron-electron scattering rate of the material when it is in the diffusive regime. This is interpreted as evidence for discreteness of the energy spectrum of the deeply localized regime. This is consistent with recent many-body localization scenarios. As the metal-insulator transition is approached, the absorption shifts to higher frequencies. Comparing with the previously obtained results on the crystalline version of indium-oxide (In{sub 2}O{sub 3−x}) implies a considerably higher inelastic electron-phonon scattering rate in the amorphous material. The range over which the absorption versus frequency decreases may indicate that a wide distribution of localization length is a common feature in these systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Understanding the structure and mechanism of Na + diffusion in NASICON solid-state electrolytes and the effect of Sc- and Al/Y-substitution

NASICON (sodium superionic conductor) based ceramics are one of the most promising classes of solid-state electrolytes for all-solid-state batteries. However, the mechanism of sodium ion diffusion is not understood in great detail since there is still a discrepancy between reported average structure models, local structures, and the number and position of sodium sites. To close this gap, we investigate the underlying diffusion mechanism and structural changes governing the Na + transport in Na 3.4 Zr 2 Si 2.4 P 0.6 O 12 using quasielastic neutron scattering (QENS) and powder X-ray diffraction (XRD). In the temperature range from 298 K to 640 K, the correlations between structural changes of a monoclinic C2/c to rhombohedral R $\bar{3}$c phase transition and the result of ion diffusion are investigated. The analysis of the quasielastic neutron scattering data reveals two quasielastic components corresponding to the Chudley-Elliott jump-diffusion model. It clearly shows two different Na + diffusion processes, local and long-range, on two different time and length scales and allows calculations of their corresponding activation energies. Additionally, the effects of Sc 3+ and Al 3+ /Y 3+ aliovalent substitution of Zr 4+ ions on the crystal structure and Na + diffusion are also studied. We can distinguish a local, chain, and cross-chain diffusion mechanism based on correlated QENS and XRD comparison of relevant nearest crystallographic Na–Na distances. The results reveal that the Na + diffusion in these NASICONs is three-dimensional and can provide guidelines on how dopants and changes in the crystal structure can affect the Na + conductivity.

25 ENERGY STORAGE↗
DOE OSTI2026

Path integral molecular dynamics: A high-fidelity approach to quantum dynamics of electrons

We investigate electron transport in the uniform electron gas using ring-polymer molecular dynamics (RPMD). Working in the weakly coupled, non-degenerate regime, we use RPMD to probe how the onset of quantum diffraction effects at high temperature reshapes electron–electron collisions and leads to a classical-to-quantum crossover in macroscopic transport properties. Static thermodynamics obtained with RPMD are consistent with the weak-coupling equation of state, confirming correct quantum Boltzmann sampling. Real-time transport extracted from mean square displacements exhibits the expected ballistic-to-diffusive transition and a systematic reduction of the electronic self-diffusivity as quantum effects strengthen, due to quantum diffraction modifying electron–electron collisions. Direct ring-polymer scattering simulations reveal diffractive “softening” of binary deflections, providing a micro-to-macro link between collision physics and diffusion. The present study establishes RPMD as a quantitative, trajectory-based tool for electron transport across the classical–quantum crossover and furnishes benchmarks for improving Coulomb-log interpolation models. We outline extensions to multi-component plasmas and a path to incorporate Fermi–Dirac statistics within path-integral dynamics.

Electronic transport↗
DOE OSTI2020

Structure and dynamics of ethane confined in silica nanopores in the presence of CO 2

Fundamental understanding of the subcritical/supercritical behavior of key hydrocarbon species inside nano-porous matrices at elevated pressure and temperature is less developed compared to bulk fluids, but this knowledge is of great importance for chemical and energy engineering industries. This study explores in detail the structure and dynamics of ethane (C 2 H 6 ) fluid confined in silica nanopores, with a focus on the effects of pressure and different ratios of C 2 H 6 and CO 2 at non-ambient temperature. Quasi-elastic neutron scattering (QENS) experiments were carried out for the pure C 2 H 6 , C 2 H 6 :CO 2 = 3:1, and 1:3 mixed fluids confined in 4-nm cylindrical silica pores at three different pressures (30 bars, 65 bars, and 100 bars) at 323 K. Two Lorentzian functions were required to fit the spectra, corresponding to fast and slow translational motions. No localized motions (rotations and vibrations) were detected. Higher pressures resulted in hindrances of the diffusivity of C 2 H 6 molecules in all systems investigated. Pore size was found to be an important factor, i.e., the dynamics of confined C 2 H 6 is more restricted in smaller pores compared to the larger pores used in previous studies. Molecular dynamics simulations were performed to complement the QENS experiment at 65 bars, providing supportive structure information and comparable dynamic information. The simulations indicate that CO 2 molecules are more strongly attracted to the pore surface compared to C 2 H 6 . The C 2 H 6 molecules interacting with or near the pore surface form a dense first layer (L1) close to the pore surface and a second less dense layer (L2) extending into the pore center. Both the experiments and simulations revealed the role that CO 2 molecules play in enhancing C 2 H 6 diffusion (“molecular lubrication”) at high CO 2 :C 2 H 6 ratios. The energy scales of the two dynamic components, fast and slow, quantified by both techniques, are in very good agreement. Herein, the simulations identified the fast component as the main contributor to the dynamics. Molecule motions in the L2 region are mostly responsible for the dynamics (fast and slow) that can be detected by the instrument.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

X-ray Haloes and Scattering by Interstellar Grains

The presence of dust in the general interstellar medium is inferred from the general extinction of starlight, the diffuse infrared emission, and the elemental abundance constraints. X-ray haloes around X-ray sources, produced by small angle scattering from intervening interstellar dust particles provide a new probe into the nature of interstellar dust. In this talk I will review the physics of X-ray scattering by dust particles, and present an analysis of dust properties around select X-ray sources.

Dwek, Eliahu↗
DOE OSTI2014

THE GENERAL RELATIVISTIC EQUATIONS OF RADIATION HYDRODYNAMICS IN THE VISCOUS LIMIT

We present an analysis of the general relativistic Boltzmann equation for radiation, appropriate to the case where particles and photons interact through Thomson scattering, and derive the radiation energy-momentum tensor in the diffusion limit with viscous terms included. Contrary to relativistic generalizations of the viscous stress tensor that appear in the literature, we find that the stress tensor should contain a correction to the comoving energy density proportional to the divergence of the four-velocity, as well as a finite bulk viscosity. These modifications are consistent with the framework of radiation hydrodynamics in the limit of large optical depth, and do not depend on thermodynamic arguments such as the assignment of a temperature to the zeroth-order photon distribution. We perform a perturbation analysis on our equations and demonstrate that as long as the wave numbers do not probe scales smaller than the mean free path of the radiation, the viscosity contributes only decaying, i.e., stable, corrections to the dispersion relations. The astrophysical applications of our equations, including jets launched from super-Eddington tidal disruption events and those from collapsars, are discussed and will be considered further in future papers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Multiscale water dynamics in model Anion Exchange Membranes for Alkaline Membrane Fuel Cells

Ionic conductivity and water transport through alkaline Anion Exchange Membranes (AEM) are key properties for application in Alkaline Membrane Fuel Cells (AMFC), Redox-Flow-Cells, or Alkaline Membrane Electrolysis. AEMs consist of a polymer domain with cationic side groups and a pervading water domain through which anions are conducted. In this study, Quasielastic Neutron Scattering (QENS) is employed to study water rotational and diffusive dynamics in the hydroxide form of a model AEM (Fumatech FAA-3) at water contents relevant for application. Two distinct diffusion time- and length-scales are accessed: “Localized” diffusion at the lower Ångstrom/tens of picosecond scale and “extended” diffusion at the higher Ångstrom/hundreds of picosecond scale. The localized diffusion length scale is smaller than the membrane's water domain thickness and its diffusion coefficients remain close to the value of bulk water even at decreasing water content. Extended diffusion approaches the thickness of the water domain and its diffusion coefficients decrease strongly with decreasing water content. In conclusion, a master curve links water domain thickness to the extended water diffusion coefficients for the alkaline hydrocarbon model AEM and literature data on acidic per-fluorinated Proton Exchange Membranes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Dynamics in the Plastic Crystalline Phases of Cyclohexanol and Cyclooctanol Studied by Quasielastic Neutron Scattering

Plastic crystals are a promising candidate for solid state ionic conductors. In this work, quasielastic neutron scattering is employed to investigate the center of mass diffusive motions in two types of plastic crystalline cyclic alcohols: cyclohexanol and cyclooctanol. Two separate motions are observed which are attributed to long-range translational diffusion (α-process) and cage rattling (fast β-process). Residence times and diffusion coefficients are calculated for both processes, along with the confinement distances for the cage rattling. In addition, a binary mixture of these two materials is measured to understand how the dynamics change when a second type of molecule is added to the matrix. Furthermore, it is observed that, upon the addition of the larger cyclooctanol molecules into the cyclohexanol solution, the cage size decreases, which causes a decrease in the observed diffusion rates for both the α- and fast β-processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

High-throughput in situ X-ray screening of and data collection from protein crystals at room temperature and under cryogenic conditions

Protein crystallography has significantly advanced in recent years, with in situ data collection, in which crystals are placed in the X-ray beam within their growth medium, being a major point of focus. In situ methods eliminate the need to harvest crystals, a previously unavoidable drawback, particularly for often small membrane-protein crystals. Here, we present a protocol for the high-throughput in situ X-ray screening of and data collection from soluble and membrane-protein crystals at room temperature (20-25 degrees C) and under cryogenic conditions. The Mylar in situ method uses Mylar-based film sandwich plates that are inexpensive, easy to make, and compatible with automated imaging, and that show very low background scattering. They support crystallization in microbatch and vapor-diffusion modes, as well as in lipidic cubic phases (LCPs). A set of 3D-printed holders for differently sized patches of Mylar sandwich films makes the method robust and versatile, allows for storage and shipping of crystals, and enables automated mounting at synchrotrons, as well as goniometer-based screening and data collection. The protocol covers preparation of in situ plates and setup of crystallization trials; 3D printing and assembly of holders; opening of plates, isolation of film patches containing crystals, and loading them onto holders; basic screening and data-collection guidelines; and unloading of holders, as well as reuse and recycling of them. In situ plates are prepared and assembled in 1 h; holders are 3D-printed and assembled in <= 90 min; and an in situ plate is opened, and a film patch containing crystals is isolated and loaded onto a holder in 5 min.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Synergy of elastic and inelastic energy loss on ion track formation in SrTiO 3

While the interaction of energetic ions with solids is well known to result in inelastic energy loss to electrons and elastic energy loss to atomic nuclei in the solid, the coupled effects of these energy losses on defect production, nanostructure evolution and phase transformations in ionic and covalently bonded materials are complex and not well understood due to dependencies on electron-electron scattering processes, electron-phonon coupling, localized electronic excitations, diffusivity of charged defects, and solid-state radiolysis. Here we show that a colossal synergy occurs between inelastic energy loss and pre-existing atomic defects created by elastic energy loss in single crystal strontium titanate (SrTiO 3 ), resulting in the formation of nanometer-sized amorphous tracks, but only in the narrow region with pre-existing defects. These defects locally decrease the electronic and atomic thermal conductivities and increase electron-phonon coupling, which locally increase the intensity of the thermal spike for each ion. This work identifies a major gap in understanding on the role of defects in electronic energy dissipation and electron-phonon coupling; it also provides insights for creating novel interfaces and nanostructures to functionalize thin film structures, including tunable electronic, ionic, magnetic and optical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Characterization of submillisecond response optical addressing phase modulator based on low light scattering polymer network liquid crystal

Optically addressed conventional nematic liquid crystal spatial light modulator has attracted wide research interests. But the slow response speed limited its further application. In this paper, polymer network liquid crystal (PNLC) was proposed to replace the conventional nematic liquid crystal to enhance the response time to the order of submillisecond. The maximum light scattering of the employed PNLC was suppressed to be less than 2% at 1.064 μm by optimizing polymerization conditions and selecting large viscosity liquid crystal as solvent. The occurrence of phase ripple phenomenon due to electron diffusion and drift in photoconductor was found to deteriorate the phase modulation effect of the optical addressed PNLC phase modulator. The wavelength effect and AC voltage frequency effect on the on state dynamic response of phase change was investigated by experimental methods. These effects were interpreted by electron diffusion and drift theory based on the assumption that free electron was inhomogeneously distributed in accordance with the writing beam intensity distribution along the incident direction. The experimental results indicated that the phase ripple could be suppressed by optimizing the wavelength of the writing beam and the driving AC voltage frequency when varying the writing beam intensity to generate phase change in 2π range. The modulation transfer function was also measured.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Hydrogen oxidation kinetics on platinum-palladium bimetallic thin films for solid acid fuel cells

Solid acid fuel cells (SAFCs) based on the proton-conductive electrolyte CsH 2 PO 4 have shown promising power densities at an intermediate operating temperature of ~250 °C. However, Pt loadings in SAFCs remain higher than desirable, and the electrocatalysis mechanisms in these devices are still unknown. Here, hydrogen oxidation kinetics on Pt and Pt-Pd bimetallic thin film electrodes on CsH 2 PO 4 have been evaluated to establish the potential for a beneficial role of Pd in SAFC anodes. Symmetric cells fabricated by depositing a metal film on both sides of electrolyte discs are characterized for studying hydrogen electro-oxidation across the gas|metal|CsH 2 PO 4 structure. It was found that Pd reacts with CsH 2 PO 4 , forming palladium phosphide at the metal-electrolyte interface. Accordingly, the activity of Pd was examined in a bilayer geometry of Pd|Pt|CsH 2 PO 4 |Pt|Pd. The bilayer Pt|Pd films showed much higher activity for hydrogen electro-oxidation than films of Pt alone, as measured by AC impedance spectroscopy. Ex situ low energy ion scattering and scanning transmission electron microscopy revealed that Pd diffused into the Pt layer under operating conditions. The dramatic impact of Pd along with its presence throughout the film suggests that it catalyzes reactions at both the metal-gas and metal-electrolyte interfaces, as well as increasing hydrogen diffusion rates through the films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling of the amplified optical stochastic cooling experiment at IOTA

Optical Stochastic Cooling (OSC), a beam cooling technique based on Stochastic Cooling, is in the early stages of experimental development. It uses radiation produced by the beam in an undulator magnet (the pickup) to correct the momentum deviation of particles downstream in another undulator (the kicker). The OSC mechanism was recently demonstrated at Fermilab’s IOTA ring using a passive configuration. However, the cooling rate of OSC can be dramatically increased by first amplifying the undulator radiation before applying the corrective kick. In collaboration with the IOTA experiment, we developed a computational model of the OSC mechanism. This paper presents beam-dynamics simulations of the amplified-OSC configuration. We implement a model of intrabeam scattering and study the effects on beam equilibrium and diffusion rate as a function of bunch charge. Finally, we investigate the phase-space dynamics with various coupling configurations between the transverse and longitudinal planes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Temperature, Oxygen, and Soot-Volume-Fraction Measurements in a Turbulent C 2 H 4 -Fueled Jet Flame

We present a detailed set of measurements from a piloted, sooting, turbulent C 2 H 4 - fueled diffusion flame. Hybrid femtosecond/picosecond coherent anti-Stokes Raman scattering (CARS) is used to monitor temperature and oxygen, while laser-induced incandescence (LII) is applied for imaging of the soot volume fraction in the challenging jet-flame environment at Reynolds number, Re = 20,000. Single-laser shot results are used to map the mean and rms statistics, as well as probability densities. LII data from the soot-growth region of the flame are used to benchmark the soot source term for one-dimensional turbulence (ODT) modeling of this turbulent flame. The ODT code is then used to predict temperature and oxygen fluctuations higher in the soot oxidation region higher in the flame.

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

Sodium-Cooled Fast Reactor Reference Plant Model

This report details the progress of Idaho National Laboratory (INL) in creating a reference plant multiphysics model for the Advanced Burner Test Reactor (ABTR). This model was developed under Task 13 of the U.S. Nuclear Regulatory Commission project “Development and Modeling Support for Advanced Non-Light Water Reactors,” and is an extension of the reference plant model developed in Task 4b, which was improved upon in the following ways. (1) The discrete ordinates method was used in lieu of the super-homogenization (SPH)-corrected diffusion approximation in order to better capture the anisotropic scattering contribution and the neutron leakage change due to thermal expansion. (2) The novel neutronic spatial discretization approach, termed the ring-heterogeneous (RH) approximation, was conceptualized and introduced to capture the differential expansion of the materials in the core. This new technique proved capable of preserving fission rates and maintaining the eigenvalue within 2.5% and 266 pcm with 9 neutron energy groups, respectively. Separating the different materials in the core enables the differential expansion of materials to be explicitly accounted for, eliminating the need for problem-specific cross-section functionalization techniques. (3) The SAM model for the core and system thermal-hydraulics analysis was updated to include 61 channels instead of just four representative ones. This enables users to obtain improved spatial resolution for sodium temperature and density scalar fields. (4) All the mesh files were created via the Multiphysics Object-Oriented Simulation Environment (MOOSE) Reactor module, eliminating all reliance on external tools for mesh creation. (5) Finally, the fuel axial expansion now leverages the HT9 and UPuZr material properties that have been validated against experimental data. The reference plant model was used to perform a full-core unprotected loss of flow (ULOF) transient calculation, including neutronics, thermal and mechanical feedback mechanisms. Future work will be devoted to further enhancements of the model. Potential improvements to the model include the addition of the control rod driveline expansion feedback and the upgrading of the support plate model so as to explicitly include 3D effects. Additionally, a Nuclear Energy Advanced Modeling and Simulation funded parallel effort has completely automated the creation of the ring-heterogeneous (RH) mesh from the fully heterogeneous (FH) geometry, thus maximizing user friendliness for the sodium fast reactor sodium-cooled fast reactor (SFR) workflow and will be incorporated in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1974

Coherent propagation of charged-particle bunches in random magnetic fields

When the distribution function for energetic particles moving in interplanetary space is expressed in terms of eigenfunctions of an operator which describes pitch-angle scattering by random magnetic fields, the familiar phenomenon of diffusion is the dominant solution of the transport equations provided that the spectrum of magnetic fluctuations is not too steep. However, if the power-versus-wavenumber spectrum of the random fields has a spectral index greater than 2, the dominant solution of the same equations is a qualitatively different mode of transport in which density inhomogeneities propagate coherently along the guiding field with a characteristic velocity equal to half the particle speed. The present work, which extends classical transport theory to give a detailed treatment of the new mode, presents explicit formulae which describe the spatial and temporal structure of the coherent disturbance. It is shown that this disturbance evolves asymptotically into a moving Gaussian pulse whose width increases with time.

Earl, J. A.↗