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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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DOE OSTI2017

PARTICLE SCATTERING OFF OF RIGHT-HANDED DISPERSIVE WAVES

Resonant scattering of fast particles off low frequency plasma waves is a major process determining transport characteristics of energetic particles in the heliosphere and contributing to their acceleration. Usually, only Alfvén waves are considered for this process, although dispersive waves are also present throughout the heliosphere. We investigate resonant interaction of energetic electrons with dispersive, right-handed waves. For the interaction of particles and a single wave a variable transformation into the rest frame of the wave can be performed. Here, well-established analytic models derived in the framework of magnetostatic quasi-linear theory can be used as a reference to validate simulation results. However, this approach fails as soon as several dispersive waves are involved. Based on analytic solutions modeling the scattering amplitude in the magnetostatic limit, we present an approach to modify these equations for use in the plasma frame. Thereby we aim at a description of particle scattering in the presence of several waves. A particle-in-cell code is employed to study wave–particle scattering on a micro-physically correct level and to test the modified model equations. We investigate the interactions of electrons at different energies (from 1 keV to 1 MeV) and right-handed waves with various amplitudes. Differences between model and simulation arise in the case of high amplitudes or several waves. Analyzing the trajectories of single particles we find no microscopic diffusion in the case of a single plasma wave, although a broadening of the particle distribution can be observed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

High resolution ferromagnetic and antiferromagnetic correlations in La 0.7 Ca 0.3 MnO 3

La 0.7 Ca 0.3 MnO 3 (LCMO30) is a perovskite manganite with a phase transition (T C = 238 K) between a paramagnetic insulator and a ferromagnetic metal. We use single-crystal, inelastic neutron scattering to refine previous work on the low energy (ℏω < 10 meV) magnetic excitations. At 300 K the spectrum consists of a diffusive ferromagnetic component at the pseudo-cubic Brillouin zone center coexisting with a quasielastic excitation located at the pseudo-cubic Brillouin zone edge. Both components are anti-correlated with ferromagnetic long-range order, showing weakened intensity at 215 K in the ferromagnetic phase. Polarized neutron scattering shows both features to be purely magnetic in origin. Furthermore, this indicates the simultaneous presence of ferromagnetic and antiferromagnetic correlations (located, respectively, at the zone center and zone edge) in a three-dimensional perovskite, while this coexistence had been previously observed only in a bilayer compound.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hindered segmental dynamics in associative protein hydrogels studied by neutron spin-echo spectroscopy

Transient binding between associating macromolecules can cause qualitative changes to chain dynamics, including modes of conformational relaxation and diffusion, through tethering effects imparted by long-range connectivity. Here, in this work, the role of binding on short-time segmental dynamics in associative polymer gels is investigated by neutron spin-echo (NSE) measurements on a class of model artificial coiled-coil proteins with a systematically varied architecture, probing timescales of 0.1–130 ns, and length scales close to the molecular radius of gyration. The results illustrate effects of transient cross-linking on chain dynamics on different timescales, manifested in changes in segmental relaxation behavior with variations in strand length, chain concentration, and sticker distribution (endblock- vs midblock-functionalized). In all gels, a short-time cooperative diffusion mode is seen over all wave vectors, analogous to a semidilute solution, with no transitions seen at any known structural length scale. However, the diffusion coefficients are found to decrease with increasing junction density across all gels, with the strand length and number of stickers per chain in each gel appearing to play a relatively minor role. The slowing of cooperative diffusion with junction density contrasts with classical predictions of a greater restoring force for fluctuation dissipation due to the increased elasticity, suggesting additional effects of the coiled-coil junctions such as an enhancement in local viscosity that slows dynamics. Notably, the relaxation rates for all gels can be rescaled by the interjunction spacing inferred from small-angle neutron scattering, where they collapse onto a master curve suggestive of self-similar dynamics even in networks with different strand lengths and chain architectures. On long timescales (but shorter than the junction exchange time), a slowing of network relaxation is observed, resulting in a nondecaying plateau in the spin-echo amplitude attributed to a freezing of chain dynamics due to tethering. A characteristic length scale corresponding to the extent of dynamic fluctuations is estimated for each gel, which appears to be smaller than the interjunction spacing but similar to the correlation blob size of the overlapping strands. The results indicate an important role of transient binding on molecular-scale dynamics in associative polymer gels, even on timescales shorter than the junction exchange time, in addition to its effects on long-range self-diffusion previously observed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Hole effective masses and subband splitting in type-II superlattice infrared detectors

We explore band structure effects to help determine the suitability of n-type type-II superlattice (T2SL) absorbers for infrared detectors. It is often assumed that the exceedingly large growth-direction band-edge curvature hole effective mass in n-type long wavelength infrared (LWIR) T2SL would lead to low hole mobility and therefore low detector collection quantum efficiency. We computed the thermally averaged conductivity effective mass and show that the LWIR T2SL hole conductivity effective mass along the growth direction can be orders of magnitude smaller than the corresponding band-edge effective mass. LWIR InAs/GaSb T2SL can have significantly smaller growth-direction hole conductivity effective mass than its InAs/InAsSb counterpart. For the InAs/InAsSb T2SL, higher Sb fraction is more favorable for hole transport. Achieving long hole diffusion length becomes progressively more difficult for the InAs/InAsSb T2SL as the cutoff wavelength increases, since its growth-direction hole conductivity effective mass increases significantly with decreasing band gap. However, this is mitigated by the fact that the splitting between the top valence subbands also increases with the cutoff wavelength, leading to reduced inter-subband scattering and increased relaxation time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Spin transport and precession in graphene measured by nonlocal and three-terminal methods

We investigate the spin transport and precession in graphene by using the Hanle effect in nonlocal and three-terminal measurement geometries. Identical spin lifetimes, spin diffusion lengths, and spin polarizations are observed in graphene devices for both techniques over a wide range of temperatures. The magnitude of the spin signals is well explained by spin transport models. These observations rules out any signal enhancements or additional scattering mechanisms at the interfaces for both geometries. This validates the applicability of both the measurement methods for graphene based spintronics devices and their reliable extractions of spin parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Modeling X-Ray Thomson Scattering Spectra of Warm Dense Matter

Warm dense matter (WDM) is sometimes described as a \solid density plasma" where neither weakly coupled plasma theory nor condensed matter theory are applicable. More specifically, WDM has densities of ~ 0:1 - 50 times solid density, temperatures of ~ 1 - 100 eV, is partially ionized, globally neutral, has strongly correlated particles (due to interactions), and partial electron degeneracy. In nature, WDM may be found in the interiors of planets such as Jupiter or in the envelopes of white dwarf stars, and in man-made processes such as inertial confinement fusion (ICF), WDM exists as a transient state of matter. To model these physical systems, the equation of state as well as opacity, conductivity, and diffusion coefficients must be known. Experimentally WDM is probed with an experimental technique known as X-Ray Thomson Scattering (XRTS). In such an experiment X-rays photons are scattered off of WDM and the resulting photons are measured at a given solid angle. The resulting spectrum gives information on the density and temperature of WDM, but a model of WDM and the scattering experiment is often required to interpret the results. As a result, these experiments also serve as a method of validation for potential models of WDM. The work presented here focuses on the model of WDM proposed by Starrett and Saumon and a model for scattering based off of Chihara’s work. The model proposed by Starrett and Saumon is an average-atom model that is coupled with a two component plasma model, hereafter referred to as an AA+TCP model. The AA+TCP model is an ab initio model with no free parameters, only requiring knowledge of the element under investigation, the density, and the temperature. The outputs from the model completely determine all the input parameters needed for Chihara’s structure function (chemical potential, elastic feature, screening potential, bound-state wavefunctions, and free wavefunctions), which in turn determines the double differential scattering cross-section of the experiment. This approach to determining the outcome of an XRTS experiment parallels that of Johnson, et al., but expands the work in many respects. For example, the AA+TCP model completely determines all the input parameters to the structure function; hence no ad hoc approximations are necessary to close the system. Also, the free-electron feature and the bound-free feature are modified to include collisions and occupation of free electron states, respectively.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Holographic grating relaxation technique for soft matter science

The holographic grating relaxation technique also known as forced Rayleigh scattering consists basically in writing a holographic grating in the specimen of interest and monitoring its diffraction efficiency as a function of time, from which valuable information on mass or heat transfer and photoinduced transformations can be extracted. In a more detailed view, the shape of the relaxation curve and the relaxation rate as a function of the grating period were found to be affected by the architecture of diffusing species (molecular probes) that constitute the grating, as well as that of the environment they diffuse in, thus making it possible to access and study spatial heterogeneity of materials and different modes of e.g., polymer motion. Minimum displacements and spatial domains approachable by the technique are in nanometer range, well below spatial periods of holographic gratings. In the present paper, several cases of holographic relaxation in heterogeneous media and complex motions are exemplified. Nano- to micro-structures or inhomogeneities comparable in spatial scale with holographic gratings manifest themselves in relaxation experiments via non-exponential decay (stepwise or stretched), spatial-period-dependent apparent diffusion coefficient, or unusual dependence of diffusion coefficient on molecular volume of diffusing probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

AN ALGORITHM FOR RADIATION MAGNETOHYDRODYNAMICS BASED ON SOLVING THE TIME-DEPENDENT TRANSFER EQUATION

We describe a new algorithm for solving the coupled frequency-integrated transfer equation and the equations of magnetohydrodynamics in the regime that light-crossing time is only marginally shorter than dynamical timescales. The transfer equation is solved in the mixed frame, including velocity-dependent source terms accurate to O(v/c). An operator split approach is used to compute the specific intensity along discrete rays, with upwind monotonic interpolation used along each ray to update the transport terms, and implicit methods used to compute the scattering and absorption source terms. Conservative differencing is used for the transport terms, which ensures the specific intensity (as well as energy and momentum) are conserved along each ray to round-off error. The use of implicit methods for the source terms ensures the method is stable even if the source terms are very stiff. To couple the solution of the transfer equation to the MHD algorithms in the ATHENA code, we perform direct quadrature of the specific intensity over angles to compute the energy and momentum source terms. We present the results of a variety of tests of the method, such as calculating the structure of a non-LTE atmosphere, an advective diffusion test, linear wave convergence tests, and the well-known shadow test. We use new semi-analytic solutions for radiation modified shocks to demonstrate the ability of our algorithm to capture the effects of an anisotropic radiation field accurately. Since the method uses explicit differencing of the spatial operators, it shows excellent weak scaling on parallel computers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Precision control of thermal transport in cryogenic single-crystal silicon devices

We report on the diffusive-ballistic thermal conductance of multi-moded single-crystal silicon beams measured below 1 K. It is shown that the phonon mean-free-path ℓ is a strong function of the surface roughness characteristics of the beams. This effect is enhanced in diffuse beams with lengths much larger than ℓ, even when the surface is fairly smooth, 5–10 nm rms, and the peak thermal wavelength is 0.6 μm. Resonant phonon scattering has been observed in beams with a pitted surface morphology and characteristic pit depth of 30 nm. Hence, if the surface roughness is not adequately controlled, the thermal conductance can vary significantly for diffuse beams fabricated across a wafer. In contrast, when the beam length is of order ℓ, the conductance is dominated by ballistic transport and is effectively set by the beam cross-sectional area. We have demonstrated a uniformity of ±8% in fractional deviation for ballistic beams, and this deviation is largely set by the thermal conductance of diffuse beams that support the micro-electro-mechanical device and electrical leads. In addition, we have found no evidence for excess specific heat in single-crystal silicon membranes. This allows for the precise control of the device heat capacity with normal metal films. We discuss the results in the context of the design and fabrication of large-format arrays of far-infrared and millimeter wavelength cryogenic detectors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Small-scale gradients of charged particles in the heliospheric magnetic field

Using numerical simulations of charged-particles propagating in the heliospheric magnetic field, we study small-scale gradients, or 'dropouts,' in the intensity of solar energetic particles seen at 1 AU. We use two turbulence models, the foot-point random motion model and the two-component model, to generate fluctuating magnetic fields similar to spacecraft observations at 1 AU. The turbulence models include a Kolmogorov-like magnetic field power spectrum containing a broad range of spatial scales from those that lead to large-scale field-line random walk to small scales leading to resonant pitch-angle scattering of energetic particles. We release energetic protons (20 keV-10 MeV) from a spatially compact and instantaneous source. The trajectories of energetic charged particles in turbulent magnetic fields are numerically integrated. Spacecraft observations are mimicked by collecting particles in small windows when they pass the windows at a distance of 1 AU. We show that small-scale gradients in the intensity of energetic particles and velocity dispersions observed by spacecraft can be reproduced using the foot-point random motion model. However, no dropouts are seen in simulations using the two-component magnetic turbulence model. We also show that particle scattering in the solar wind magnetic field needs to be infrequent for intensity dropouts to form.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SCATTER-DOMINATED INTERPLANETARY TRANSPORT OF SOLAR ENERGETIC PARTICLES IN LARGE GRADUAL EVENTS AND THE FORMATION OF DOUBLE POWER-LAW DIFFERENTIAL FLUENCE SPECTRA OF GROUND-LEVEL EVENTS DURING SOLAR CYCLE 23

The effects of scatter-dominated interplanetary transport on the spectral properties of the differential fluence of large gradual solar energetic particle (SEP) events are investigated analytically. The model assumes for simplicity radial constant solar wind and radial magnetic field. The radial diffusion coefficient is calculated with quasilinear theory by assuming a spectrum of Alfvén waves propagating parallel to the magnetic field. Cross-field transport is neglected. The model takes into consideration several essential features of gradual event transport: nearly isotropic ion distributions, adiabatic deceleration in a divergent solar wind, and particle radial scattering mean free paths increasing with energy. Assuming an impulsive and spherically symmetric injection of SEPs with a power-law spectrum near the Sun, the predicted differential fluence spectrum exhibits at 1 AU three distinctive power laws for different energy domains. The model naturally reproduces the spectral features of the double power-law proton differential fluence spectra that tend to be observed in extremely large SEP events. We select nine western ground-level events (GLEs) out of the 16 GLEs during Solar Cycle 23 and fit the observed double power-law spectra to the analytical predictions. The compression ratio of the accelerating shock wave, the power-law index of the ambient wave intensity, and the proton radial scattering mean free path are determined for the nine GLEs. The derived parameters are generally in agreement with the characteristic values expected for large gradual SEP events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Impact of Solution Chemistry and Particle Anistropy on the Collective Dynamics of Oriented Aggregation

Although oriented aggregation of nanoparticles is a widely recognized mechanism of crystal growth, the impact of many fundamental parameters, such as crystallographically distinct interfacial structures, solution composition, and particle-shape-specific hydrodynamic characteristics, on the governing mechanisms and assembly kinetics are largely unexplored. In this context, we investigated the structure and dynamics of boehmite aggregation as a function of solution pH and ionic strength. Cryogenic transmission electron microscopy shows that boehmite platelets assemble by oriented attachment on (010) planes. The coagulation rate constants obtained from dynamic light scattering during the early stages of aggregation are found to span seven orders of magnitude and cross both the reaction-limited and diffusion-limited regimes. Combining a simple scaling with calculations for stability ratio and rotational/translational diffusivities of irregular particle shapes, the effects of orientation for irregular-shaped particles on the early stages of aggregation is understood via angular dependence of van der Waals, electrostatic, and hydrodynamic interactions. Using Monte Carlo simulations, we found that a simple geometric parameter, namely the contact area between two attaching platelets, provides physical insight into the unique structural characteristics of the larger aggregates of the irregular-shaped particles, explaining the unusually high fractal dimensions measured in the diffusion-limited aggregation regime.

oriented aggregation, boehmite, attachment, nanopl↗
DOE OSTI2016

Experimental evaluation of the high temperature thermo-physical properties of UO{sub 2}

High temperature properties of UO{sub 2} are reported, in particular thermal conductivity, specific heat capacity, thermal diffusivity and melting point. All are measured with a single laser flash apparatus coupled with a numerical inverse method. The thermal conductivity, spectral emissivity, specific heat capacity, thermal diffusivity and melting point are in very good agreement with established literature values indicating the validity of the methodology and its potential for measuring these properties up to melting. The melting point was identified to be (3118 ± 28) K. The thermal conductivity exhibits a minimum between 1800 and 2100 K due to the competition between phonon scattering and an increase in the concentration of free charge carriers. The substantial increase in specific heat can be predominantly attributed to the formation of oxygen Frenkel pairs. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

FAR-ULTRAVIOLET STUDY OF THE ζ-OPHIUCHI H II REGION

We report the results of our analysis of the H II region around ζ Oph based on far-ultraviolet (FUV) spectral imaging observations, together with data made in other wavelengths. We found that scattering by dust grains of the FUV photons, which originate mostly from ζ Oph, dominates the FUV emission in this region, while contributions from the two-photon effects and molecular hydrogen fluorescence are not negligible. Unlike the Hα image, which shows dark shadows of the molecular clouds on the extended diffuse background, the FUV continuum image is featureless with a smooth intensity that decreases outward from the center, which is attributed to multiple scattering of photons originating from a single star that smears out the shape of the scattering dust clouds. Molecular hydrogen fluorescence emission is enhanced at the boundary of the H II region, especially in LDN 204 at its closest region facing ζ Oph. The region has a high temperature of ∼1000 K as well as high atomic and molecular hydrogen content with n {sub H} = ∼10{sup 1.8} cm{sup –3} and N(H{sub 2}) = ∼10{sup 22} cm{sup –2}, respectively. Photoionization and dust-scattering simulations are conducted with the effects of molecular clouds included, and the results are compared with the corresponding Hα and FUV observations. The results suggest that the molecular clouds reside close to the H II region in front of ζ Oph and that they may partially overlap with the H II region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Pore-size dependence and characteristics of water diffusion in slitlike micropores

The temperature dependence of the dynamics of water inside microporous activated carbon fibers (ACF) is investigated by means of incoherent elastic and quasielastic neutron-scattering techniques. The aim is to evaluate the effect of increasing pore size on the water dynamics in these primarily hydrophobic slit-shaped channels. Using two different micropore sizes (similar to 12 and 18 angstrom, denoted, respectively, ACF-10 and ACF-20), a clear suppression of the mobility of the water molecules is observed as the pore gap or temperature decreases. Suppression, we found, is accompanied by a systematic dependence of the average translational diffusion coefficient D-r and relaxation time [tau(0)] of the restricted water on pore size and temperature. We observed D-r values and tested against a proposed scaling law, in which the translational diffusion coefficient D-r of water within a porous matrix was found to depend solely on two single parameters, a temperature-independent translational diffusion coefficient D-c associated with the water bound to the pore walls and the ratio theta of this strictly confined water to the total water inside the pore, yielding unique characteristic parameters for water transport in these carbon channels across the investigated temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Gate-tunable valley-spin filtering in silicene with magnetic barrier

We theoretically study the valley- and spin-resolved scattering through magnetic barrier in a one layer thick silicene, using the mode-matching method for the Dirac equation. We show that the spin-valley filtering effect can be achieved and can also be tuned completely through both a top and bottom gate. Moreover, when reversing the sign of the staggered potential, we find the direction of the valley polarization is switched while the direction of spin polarization is unchanged. These results can provide some meaningful information to design valley valve residing on silicene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Data-driven acceleration of thermal radiation transfer calculations with the dynamic mode decomposition and a sequential singular value decomposition

In this work, we present a method for accelerating discrete ordinates radiative transfer calculations for radiative transfer. Our method works with nonlinear positivity fixes, in contrast to most acceleration schemes. The method is based on the dynamic mode decomposition (DMD) and using a sequence of rank-one updates to compute the singular value decomposition needed for DMD. Using a sequential method allows us to automatically determine the number of solution vectors to include in the DMD acceleration. We present results for slab geometry discrete ordinates calculations with the standard temperature linearization. Compared with positive source iteration, our results demonstrate that our acceleration method reduces the number of transport sweeps required to solve the problem by a factor of about 3 on a standard diffusive Marshak wave problem, a factor of several thousand on a cooling problem where the effective scattering ratio approaches unity, and a factor of 20 improvement in a realistic, multimaterial radiating shock problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

An iterative phase-space explicit discontinuous Galerkin method for stellar radiative transfer in extended atmospheres

In this work, a phase-space discontinuous Galerkin (PSDG) method is presented for the solution of stellar radiative transfer problems. It allows for greater adaptivity than competing methods without sacrificing generality. The method is extensively tested on a spherically symmetric, static, inverse-power-law scattering atmosphere. Results for different sizes of atmospheres and intensities of scattering agreed with asymptotic values. The exponentially decaying behavior of the radiative field in the diffusive-transparent transition region, and the forward peaking behavior at the surface of extended atmospheres were accurately captured. The integrodifferential equation of radiation transfer is solved iteratively by alternating between the radiative pressure equation and the original equation with the integral term treated as an energy density source term. In each iteration, the equations are solved via an explicit, flux-conserving, discontinuous Galerkin method. Finite elements are ordered in wave fronts perpendicular to the characteristic curves so that elemental linear algebraic systems are solved quickly by sweeping the phase space element by element. Two implementations of a diffusive boundary condition at the origin are demonstrated wherein the finite discontinuity in the radiation intensity is accurately captured by the proposed method. This allows for a consistent mechanism to preserve photon luminosity. The method was proved to be robust and fast, and a case is made for the adequacy of parallel processing. In addition to classical two-dimensional plots, results of normalized radiation intensity were mapped onto a log-polar surface exhibiting all distinguishing features of the problem studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗