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Results for “scattering length density”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A high temperature cell for investigating interfacial structure on the molecular scale in molten salt/alloy systems

In this work, we describe the design and development of an in situ neutron reflectometry cell for high temperature investigations of structural changes occurring at the interface between inorganic salts, in their molten state up to 800 °C, and corrosion resistant alloys or other surfaces. In the cell, a molten salt is confined by an annular ring of single crystal sapphire constrained between the sample substrate and a sapphire plate using two gold O-rings, enclosing a liquid salt volume of 20 ml, along with a dynamic cell volume to accommodate expansion of the liquid with heating. Further, as a test case for the cell, we report on an in situ neutron reflectometry measurement of the interface between a eutectic salt mixture of MgCl 2 –KCl (32:68 molar ratio) and a single crystal sapphire substrate at 450 °C, resulting in the formation of a 60 Å layer having a scattering length density of 1.72 × 10 –6 Å –2 . While the origin of this layer is uncertain, it is likely to have resulted from the salt reacting with an existing impurity layer on the sapphire substrate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Elucidating proximity magnetism through polarized neutron reflectometry and machine learning

Polarized neutron reflectometry is a powerful technique to interrogate the structures of multilayered magnetic materials with depth sensitivity and nanometer resolution. However, reflectometry profiles often inhabit a complicated objective function landscape using traditional fitting methods, posing a significant challenge for parameter retrieval. In this work, we develop a data-driven framework to recover the sample parameters from polarized neutron reflectometry data with minimal user intervention. We train a variational autoencoder to map reflectometry profiles with moderate experimental noise to an interpretable, low-dimensional space from which sample parameters can be extracted with high resolution. We apply our method to recover the scattering length density profiles of the topological insulator–ferromagnetic insulator heterostructure Bi2Se3/EuS exhibiting proximity magnetism in good agreement with the results of conventional fitting. We further analyze a more challenging reflectometry profile of the topological insulator–antiferromagnet heterostructure (Bi,Sb)2Te3/Cr2O3 and identify possible interfacial proximity magnetism in this material. We anticipate that the framework developed here can be applied to resolve hidden interfacial phenomena in a broad range of layered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Deposition and characterization of α-Fe 2 O 3 /Pd thin films for neutron reflectometry studies

Here, we report deposition of hematite/Pd thin films on silicon wafers via radio frequency (RF) magnetron sputtering and subsequent characterization for future in situ neutron reflectometry studies. Following deposition, the hematite/Pd thin films were characterized as prepared and after annealing in air for 2h at 400, 500, and 600 °C, respectively. Raman spectroscopy, grazing incidence x-ray diffraction, and neutron reflectometry (NR) were used to characterize the structure and chemical compositions of the thin films. The results indicate that pure α-Fe 2 O 3 (hematite) films were produced, free from other iron oxide phases and impurities. NR data reveal that one intermediate layer between the Pd layer and the hematite layer was formed during sputtering deposition processes. The fitted scattering length density (SLD) of the as-deposited hematite layer is 70% of the theoretical SLD value, indicating that the grains are loosely packed in the RF-deposited hematite films. After annealing at elevated temperatures, the hematite films show increased SLD values but remain comparable to that of preannealed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Contrast Matching Biopolymers: A SANS-Based Approach to Structural Characterization of Chitosan

Immobilizing enzymes in polysaccharide-based matrices has been shown to improve both their stability and their catalytic efficiency. Among available materials, chitosan was selected for its abundance, biocompatibility, and versatility in a range of applications. While the broader aim of this work is to study chitosan as a matrix for immobilizing carbonic anhydrase (CA) for CO₂ capture, this study focused on determining the contrast match point (CMP) of hydrogenated and deuterated chitosan in D₂O:H₂O mixtures to enable future structural investigations using small-angle neutron scattering (SANS). Previous work successfully synthesized deuterated chitosan from Rhizopus oryzae mycelia and assessed the degree of deuteration using Fourier-transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR). Building on this foundation, the current study determined the CMPs of both H-chitosan and D-chitosan by performing SANS measurements across a range of D₂O:H₂O solvent contrasts. The extracted CMPs for both forms correlated well with their respective calculated scattering length densities (SLDs), validating the experimental approach. These results establish a critical reference for selective contrast matching in future SANS studies of carbonic anhydrase immobilized in chitosan matrices, enabling detailed structural analysis of enzyme–matrix interactions.

Kosgallana, Chathurika J [ORNL] (ORCID:00000002851↗
DOE OSTI2021

Crystal structure of the $τ_{11}$ Al 4 Fe 1.7 Si phase from neutron diffraction and ab initio calculations

The intermetallic τ 11 Al 4 Fe 1.7 Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the τ 11 phase through a combination of powder neutron diffraction and density functional theory calculations. Using Pawley and Rietveld refinements of the neutron diffraction data provides an initial crystal structure model. Since Al and Si have nearly identical neutron scattering lengths, we use density-functional calculations to determine their preferred site occupations. The τ 11 phase exhibits a hexagonal crystal structure with space group P6 3 /mmc and lattice parameters of a = 7.478 Å and c = 7.472 Å. The structure comprises five Wyckoff positions; Al occupies the 6h and 12k sites, Fe the 2a and 6h sites, and Si the 2a sites. Here we observe site disorder and partial occupancies on all sites with a large fraction of 80% Fe vacancies on the 2d sites, indicating an entropic stabilization of the τ 11 phase at high temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of overlapping laser beams and density scale length in laser-plasma instability experiments on OMEGA EP

Experiments have been conducted on the OMEGA EP laser facility to study the effect of density scale length and overlapping beam geometry on laser-plasma instabilities near and below the quarter-critical density. Experiments were conducted in both planar geometry (density scale length L n ~ 190 to 300 μm) and spherical geometry (L n ~ 150 μm) with up to four overlapping beams and were designed to have overlapped intensities and density scale lengths comparable to OMEGA spherical experiments, but with many fewer beams. In comparison with previous experiments on OMEGA and National Ignition Facility, it is confirmed that shorter density scale lengths favor the two-plasmon decay (TPD) instability, while longer density scale lengths favor stimulated Raman scattering (SRS). In addition, for experiments at the same scale length and overlapped laser intensity, higher single-beam intensities favor SRS, while a larger number of overlapping beams favor TPD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Shock Ignition Laser-Plasma Interactions in Ignition-Scale Plasmas

Here, we use a subignition scale laser, the 30 kJ Omega, and a novel shallow-cone target to study laser-plasma interactions at the ablation-plasma density scale lengths and laser intensities anticipated for direct drive shock-ignition implosions at National Ignition Facility scale. Our results show that, under these conditions, the dominant instability is convective stimulated Raman scatter with experimental evidence of two plasmon decay (TPD) only when the density scale length is reduced. Particle-in-cell simulations indicate this is due to TPD being shifted to lower densities, removing the experimental back-scatter signature and reducing the hot-electron temperature. The experimental laser energy-coupling to hot electrons was found to be 1%–2.5%, with electron temperatures between 35 and 45 keV. Radiation-hydrodynamics simulations employing these hot-electron characteristics indicate that they should not preheat the fuel in MJ-scale shock ignition experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Turbulence driven widening of the near-SOL power width in ASDEX Upgrade H-Mode discharges

Divertor heat flux data from infra red (IR) from various tokamaks in H-Mode regime show that the power width, $\lambda_{q}$, scales approximately like 1.6 $(R/a) ρ_{s,pol}$. However, the IR based scaling comes with the restriction that only discharges were considered with attached divertor conditions. Here we set up a new data base covering low edge density data but also including high density plasmas reaching the H-mode density limit. We use Thomson-scattering to measure the electron temperature decay length which will set the near-SOL power width through parallel heat conduction. We present scaling results for the density, temperature and pressure separatrix fall-off lengths. As the principal result we derive a generalized power width scaling which reads as $\lambda_{q}\propto\,\rho_{s,pol}\cdot(1+2.1\alpha_{t}^{1.7})$ where $\alpha_{t}$ describes a normalized collisionality ($\alpha_{t} = 3\cdot\,10^{-18}\,R\,q^2\,n\,Z_{eff}T^{-2}$). The parameter $\alpha_{t}$ describes the relative importance of the interchange effect on drift-wave turbulence as proposed by Scott and is found to be closely linked to the diamagnetic parameter αd introduced by Rogers, Drake and Zeiler (RDZ). The edge operational space for ASDEX Upgrade displays a boundary qualitatively in agreement with the region labelled as density limit in the edge plasma phase space proposed by RDZ. The data base shows in the limit of low edge densities ($\alpha_{t}\simeq\,0.2$) accurate agreement to the IR based power width scaling. At elevated separatrix densities ($\alpha_{t}\simeq\,1$) the power width is broadened by a factor of up to about three accompanied by a reduction of the $\text{H}_{98,y2}$ confinement factor. Finally, plasmas with higher triangularity show higher values for $\text{H}_{98,y2}$ in the same range of normalized collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Study of phase decoherence in GeSn (8%) through measurements of the weak antilocalization effect

Alloying germanium with tin offers a means to modulate germanium's electronic structure, enabling a greater degree of control over quantum properties such as the retention of the phase or spin of the electron wave. However, the extent to which the presence of high dopant concentrations in GeSn alters these quantum behaviors is poorly understood. Here, we investigate the role of dopant concentrations on phase coherence through measurements of the weak antilocalization (WAL) effect at temperatures between 30 mK and 10 K in p-GeSn (8%) thin films, which were doped to a series of carrier densities on the order of 10 12 cm –2 . Phase coherence and spin–orbit lengths were extracted from the magnetoconductivities using the 2D Hikami–Larkin–Nagaoka model. Phase coherence lengths peaked at 577, 593, and 737 nm for the low-, mid-, and high-density samples, while upper limits on the spin–orbit lengths of less than 25 nm were relatively independent of carrier density and temperature. The phase coherence lengths increased as the temperature decreased but changed only minimally with carrier density, contrary to common models of temperature-dependent inelastic scattering. Saturation of the phase coherence lengths occurred below 600 mK. Based on these findings, intrinsically generated inelastic scattering mechanisms such as two-level systems or impurity band scattering likely contribute to phase decoherence in these alloys. Our results provide insight into the inelastic scattering mechanisms of GeSn, while suggesting a need for further investigation into phase decoherence mechanisms in doped group-IV alloys.

42 ENGINEERING↗
DOE OSTI2021

Suppression of thermal conductivity and electronic correlations in Fe 1– x Ru x Sb 2 (0 ≤ x ≤ 0.6)

We present simultaneous suppression of FeSb 2 thermal conductivity and electronic correlations in Fe 1– x Ru x Sb 2 (0 ≤ x ≤ 0.6) single crystal alloys. Small energy gap Δ 1 in Kondo-insulator-like semiconductor FeSb 2 associated with impurity in-gap state increases whereas the intrinsic bandgap Δ 2 decreases upon Ru substitution on Fe atomic site. Thermopower is suppressed along with the intrinsic bandgap and with the thermal conductivity. The more delocalized 4 d character of atomic orbital of Ru brings suppression of electronic correlations, but also an increase in impurity density which reduces phonon mean free path and surface scattering length. Our results indicate a range of Ru doping x where nanostructuring could be used to suppress thermal conductivity further, potentially toward the amorphous limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Graft copolymers from poly(2,6-dimethylphenylene oxide) and pivalolactone

The copolyether-polyester system resulting from the anionic graft polymerization of pivalolactone onto poly(2,6-dimethylphenylene oxide) has been formulated with differing graft densities and graft segment lengths. Wide angle X-ray scattering studies on these materials indicated an increased crystalline order with increased PVL segments/graft for similarly annealed specimens and a decrease in such order with increasing carboxylation.

Bell, Vernon L.↗
NASA NTRS1995

Radio wave scattering in the outer heliosphere

Current models for the 2-3 kHz emissions observed by the Voyager spacecraft in the outer heliosphere involve 2f(p) radiation generated near the termination shock or the heliopause. Radio wave scattering by solar wind density irregularities strongly affects observed sources of f(p) and 2f(p) emission in the inner heliosphere and the characteristics of astrophysical sources. In particular, the angular size, brightness temperature, and time variability of the source are strongly affected by scattering, thereby having major implications for the inferred size, energy budget, time variability, location, and nature of the source if scattering is ignored. This paper addresses whether scattering is important for interpreting the Voyager 2-3 kHz emissions. Quantitative calculations (with and without diffraction) are performed for the angular broadening of an outer heliospheric source as a function of path length, radiation frequency relative to f(p) and the spectrum of density irregularities. The effects of scattering in both the solar wind and the heliosheath are considered. Predictions for radial gradients in the source's apparent angular size and in the source's modulation index are presented. The calculations are compared with observations and the results discussed. First estimates suggest that scattering plausibly dominates the observed source size. The observed trend in modulation index with heliocentric distance is consistent with scattering being important and the source being in the outer heliosphere. Additional arguments for scattering being important are summarized.

Cairns, Iver H.↗
NASA NTRS2015

Physical Models of Layered Polar Firn Brightness Temperatures from 0.5 to 2 GHz

We investigate physical effects influencing 0.5-2 GHz brightness temperatures of layered polar firn to support the Ultra Wide Band Software Defined Radiometer (UWBRAD) experiment to be conducted in Greenland and in Antarctica. We find that because ice particle grain sizes are very small compared to the 0.5-2 GHz wavelengths, volume scattering effects are small. Variations in firn density over cm- to m-length scales, however, cause significant effects. Both incoherent and coherent models are used to examine these effects. Incoherent models include a 'cloud model' that neglects any reflections internal to the ice sheet, and the DMRT-ML and MEMLS radiative transfer codes that are publicly available. The coherent model is based on the layered medium implementation of the fluctuation dissipation theorem for thermal microwave radiation from a medium having a nonuniform temperature. Density profiles are modeled using a stochastic approach, and model predictions are averaged over a large number of realizations to take into account an averaging over the radiometer footprint. Density profiles are described by combining a smooth average density profile with a spatially correlated random process to model density fluctuations. It is shown that coherent model results after ensemble averaging depend on the correlation lengths of the vertical density fluctuations. If the correlation length is moderate or long compared with the wavelength (approximately 0.6x longer or greater for Gaussian correlation function without regard for layer thinning due to compaction), coherent and incoherent model results are similar (within approximately 1 K). However, when the correlation length is short compared to the wavelength, coherent model results are significantly different from the incoherent model by several tens of kelvins. For a 10-cm correlation length, the differences are significant between 0.5 and 1.1 GHz, and less for 1.1-2 GHz. Model results are shown to be able to match the v-pol SMOS data closely and predict the h-pol data for small observation angles.

layered polar firn emission↗
NASA NTRS1978

Two-scale-factor universality near the critical point of fluids

Thermodynamic data from interferometric density profile studies and light-scattering experiments near the critical isochore of Xe, CO2 and SF6 provide a basis for examining the hypothesized two-scale-factor universality for the correlation function of fluids near the gas-liquid critical point. For the investigation, three-scale-factor universality is assumed, with Ising-like critical exponent values obtained through the renormalization group technique. The two thermodynamic scale factors are found from the density profiles, while the scale factor for the correlation length is obtained from the light-scattering data.

Sengers, J. V.↗
DOE OSTI2026

Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

Machine learning (ML) provides powerful pathways for predicting spectroscopic observables from atomic structures, but its broader impact depends on making model predictions interpretable in terms of physical and chemical principles. Here, we introduce a physics-guided graph neural network (GNN) model that predicts Zn K-edge X-ray spectroscopy (XAS) spectra of aqueous ZnCl 2 solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (<0.1 m) to highly concentrated (30 m, “water-in-salt”) regimes and scales efficiently to large, disordered liquid systems beyond the reach of conventional ab initio approaches. Gradient-based attribution analysis reveals that the model learns physically meaningful structure-spectrum relationships. Ligand-specific attributions reflect orbital hybridization patterns and the origin of the excitations derived from the density functional theory. Bond-length attributions recover spectral shifts consistent with multiple-scattering theory. Finally, this work bridges data-driven prediction with electronic-structure theory, establishing a general paradigm for interpretable ML that links atomic structure, electronic structure, and spectroscopic observables.

25 ENERGY STORAGE↗
DOE OSTI2021

Revisiting metal fluorides as lithium-ion battery cathodes

Metal fluorides, promising lithium-ion battery cathode materials, have been classified as conversion materials due to the reconstructive phase transitions widely presumed to occur upon lithiation. We challenge this view by studying FeF 3 using X-ray total scattering and electron diffraction techniques that measure structure over multiple length scales coupled with density functional theory calculations, and by revisiting prior experimental studies of FeF 2 and CuF 2 . Metal fluoride lithiation is instead dominated by diffusion-controlled displacement mechanisms, and a clear topological relationship between the metal fluoride F- sublattices and that of LiF is established. Initial lithiation of FeF3 forms FeF2 on the particle's surface, along with a cation-ordered and stacking-disordered phase, A-Li x Fe y F 3 , which is structurally related to alpha-/beta-LiMn 2+ Fe 3+ F 6 and which topotactically transforms to B- and then C-Li x Fe y F 3 , before forming LiF and Fe. Lithiation of FeF 2 and CuF 2 results in a buffer phase between FeF 2 /CuF 2 and LiF. Overall, the resulting principles will aid future developments of a wider range of isomorphic metal fluorides.

25 ENERGY STORAGE↗