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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Influence of extended interactions on spin dynamics in one-dimensional cuprates

Quasi-one-dimensional (1D) materials provide a unique platform for understanding the importance and influence of extended interactions on the physics of strongly correlated systems due to their relative structural simplicity and the existence of powerful theoretical tools well-adapted to one spatial dimension. Recently, this was highlighted by anomalous observations in the single-particle spectral function A(q, ω) of 1D cuprate chain compounds, measured by angle-resolved photoemission spectroscopy (ARPES), which were explained by the presence of a long-range attractive interaction. Such an extended interaction should leave its fingerprints on other observables, notably the dynamical spin structure factor S(q, ω), measured by neutron scattering or resonant inelastic x-ray scattering (RIXS). Starting from a simple Hubbard Hamiltonian in 1D and using time-dependent density matrix renormalization group (tDMRG) methods, we show that the presence of long-range attractive coupling, directly through an instantaneous Coulomb interaction V or retarded electron phonon (el-ph) coupling, can introduce significant spectral weight redistribution in S(q, ω) across a wide range of doping. Here, this underscores the significant impact that extended interactions can have on dynamical correlations among particles, and the importance of properly incorporating this influence in modeling. Our results demonstrate that S(q, ω) can provide a sensitive experimental constraint, which complements ARPES measurements, in identifying key interactions in 1D cuprates, beyond the standard Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Atomic Level Interactions and Suprastructural Configuration of Plant Cell Wall Polymers in Dialkylimidazolium Ionic Liquids

Ionic liquids (ILs) have been widely investigated for the pretreatment and deconstruction of lignocellulosic feedstocks. However, the modes of interaction between IL-anions and cations, and plant cell wall polymers, namely, cellulose, hemicellulose, and lignin, as well as the resulting ultrastructural changes are still unclear. In this study, we investigated the atomic level and suprastructural interactions of microcrystalline cellulose, birch wood xylan, and organosolv lignin with 1,3-dialkylimidazolium ILs having varying sizes of carboxylate anions. Analysis by 13 C NMR spectroscopy indicated that cellulose and lignin exhibited stronger hydrogen bonding with acetate ions than with formate ions, as evidenced by greater chemical shift changes. Small-angle X-ray scattering analysis showed that while both cellulose and xylan adopted a single-stranded conformation in acetate-ILs, twice as many acetate ions were bound to one anhydroglucose unit than to an anhydroxylose unit. Further, we also determined that a minimum of seven representative carbohydrate units must interact with an anion for that IL to effectively dissolve cellulose or xylan. Lignin is associated as groups of four polymer molecules in formate-ILs and dispersed as single molecules in acetate-ILs, which indicates that it is highly soluble in the latter. In summary, our study demonstrated that 1,3-dialkylimidazolium acetates displayed stronger binding interactions with cellulose and lignin, as compared to formates, and thus have superior potential to fractionate these polymers from lignocellulosic feedstocks.

13C NMR↗

DOE OSTI2021

3D-printed B 4 C collimation for neutron pressure cells

A design for an incident-beam collimator for the Paris–Edinburgh pressure cell is described here. This design can be fabricated from reaction-bonded B 4 C but also through fast turnaround, inexpensive 3D-printing. 3D-printing thereby also offers the opportunity of composite collimators whereby the tip closest to the sample can exhibit even better neutronic characteristics. Here, we characterize four such collimators: one from reaction-bonded B 4 C, one 3D-printed and fully infiltrated with cyanoacrylate, a glue, one with a glue-free tip, and one with a tip made from enriched 10 B 4 C. The collimators are evaluated on the Spallation Neutrons and Pressure Diffractometer of the Spallation Neutron Source and the Wide-Angle Neutron Diffractometer at the High Flux Isotope Reactor, both at Oak Ridge National Laboratory. This work clearly shows that 3D-printed collimators perform well and also that composite collimators improve performance even further. Beyond use in the Paris–Edinburgh cell, these findings also open new avenues for collimator designs as clearly more complex shapes are possible through 3D printing. An example of such is shown here with a collimator made for single-crystal samples measured inside a diamond anvil cell. These developments are expected to be highly advantageous for future experimentation in high pressure and other extreme environments and even for the design and deployment of new neutron scattering instruments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Exclusive π - electroproduction off the neutron in deuterium in the resonance region

We report new results for the exclusive and quasi-free cross sections off neutrons bound in deuterium y v n(p) →p π - (p) are presented over a wide final state hadron angle range with a kinematic coverage of the invariant mass (W) up to 1.825 GeV and the virtual photon four-momentum transfer squared (Q 2 ) from 0.4 to 1.0 GeV 2 . The exclusive structure functions have been extracted and their Legendre moments were obtained. Final-state-interaction contributions have been kinematically separated from the extracted quasi-free cross sections off bound neutrons solely based on the analysis of the experimental data. These new results will serve as long-awaited input for phenomenological analyses to extract the Q 2 evolution of previously unavailable n → N* electroexcitation amplitudes and to improve state-of-the-art models of neutrino scattering off nuclei by augmenting the already available results from free protons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1984

Sample size and scene identification (cloud) - Effect on albedo

Scan channels on the Nimbus 7 Earth Radiation Budget instrument sample radiances from underlying earth scenes at a number of incident and scattering angles. A sampling excess toward measurements at large satellite zenith angles is noted. Also, at large satellite zenith angles, the present scheme for scene selection causes many observations to be classified as cloud, resulting in higher flux averages. Thus the combined effect of sampling bias and scene identification errors is to overestimate the computed albedo. It is shown, using a process of successive thresholding, that observations with satellite zenith angles greater than 50-60 deg lead to incorrect cloud identification. Elimination of these observations has reduced the albedo from 32.2 to 28.8 percent. This reduction is very nearly the same and in the right direction as the discrepancy between the albedoes derived from the scanner and the wide-field-of-view channels.

Vemury, S. K.↗

NASA NTRS2013

Forward-Looking IED Detector Ground Penetrating Radar

There have been many developments of mine or metal detectors based on ground penetrating radar techniques, usually in hand-held or rover-mounted devices. In most mine or metal detector applications, conditions are in a stationary mode and detection speed is not an important factor. A novel, forward-looking, stepped-frequency ground penetrating radar (GPR) has been developed with a capability to detect improvised explosive devices (IEDs) at vehicular speeds of 15 to 20 mph (24 to 32 km/h), 10 to 20 m ahead of the vehicle, to ensure adequate time for response. The GPR system employs two horn antennas (1.7 to 2.6 GHz, 20 dBi) as transmit and receive. The detector system features a user-friendly instantaneous display on a laptop PC and is a low-power-consumption (3 W) compact system with minimal impact on vehicle operations. In practice, the whole GPR system and a laptop PC can be powered by plugging into a cigarette lighter of a vehicle. The stepped-frequency continuous-wave (CW) radar scans frequency from 1.7 to 2.6 GHz in 1,000 steps of 0.9 MHz, with the full frequency scan in 60 ms. The GPR uses a bi-static configuration with one horn antenna used as a transmitter and the other used as a receiver so that isolation between transmitter and receiver is improved. Since the horn antennas (20 dBi) are mounted on the roof of a vehicle at a shallow inclination angle (15 to 25 with respect to horizontal), there is a first-order reduction in ground reflection so that a significant amount of the total reflected power received by the GPR comes from the scattering of RF energy off of buried objects. The stepped-frequency technique works by transmitting a tone at a particular frequency, while the received signal is mixed with the transmitted tone. As a result, the output of the mixer produces a signal that indicates the strength of the received signal and the extent to which it is in phase or out of phase with the transmitted tone. By taking measurements of the phase relationship between the transmitted and received signals over a wide frequency range, an interference pattern is produced showing all target reflections. When a Fourier transform is performed on this pattern, the result is a time-domain representation of targets. Among the advantages of this technique over impulse radar is the ability to transmit and receive much more total energy, and to use non-damped, highly focused horn antennas. The novelty of the IED detector GPR has been achieved by miniaturization of GPR electronics (single electronics board, 10x5x2 cm), low power consumption (3 W), faster signal processing capability, and minimal impact on vehicle operations.

Kim, Soon Sam↗

DOE OSTI2024

Synthetic β-sheets mimicking fibrillar and oligomeric structures for evaluation of spectral X-ray scattering technique for biomarker quantification

Archetypical cross-β spines sharpen the boundary between functional and pathological proteins including β-amyloid, tau, α-synuclein and transthyretin are linked to many debilitating human neurodegenerative and non-neurodegenerative amyloidoses. An increased focus on development of pathogenic β-sheet specific fluid and imaging structural biomarkers and conformation-specific monoclonal antibodies in targeted therapies has been recently observed. Identification and quantification of pathogenic oligomers remain challenging for existing neuroimaging modalities. We propose two artificial β-sheets which can mimic the nanoscopic structural characteristics of pathogenic oligomers and fibrils for evaluating the performance of a label free, X-ray based biomarker detection and quantification technique. Highly similar structure with elliptical cross-section and parallel cross-β motif is observed among recombinant α-synuclein fibril, Aβ-42 fibril and artificial β-sheet fibrils. We then use these β-sheet models to assess the performance of spectral small angle X-ray scattering (sSAXS) technique for detecting β-sheet structures. sSAXS showed quantitatively accurate detection of antiparallel, cross-β artificial oligomers from a tissue mimicking environment and significant distinction between different oligomer packing densities such as diffuse and dense packings. The proposed synthetic β-sheet models mimicked the nanoscopic structural characteristics of β-sheets of fibrillar and oligomeric states of Aβ and α-synuclein based on the ATR-FTIR and SAXS data. The tunability of β-sheet proportions and shapes of structural motifs, and the low-cost of these β-sheet models can become useful test materials for evaluating β-sheet or amyloid specific biomarkers in a wide range of neurological diseases. By using the proposed synthetic β-sheet models, our study indicates that the sSAXS has potential to evaluate different stages of β-sheet-enriched structures including oligomers of pathogenic proteins.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1984

Directional reflectance factor distributions of a cotton row crop

The directional reflectance factor distribution spanning the entire exitance hemisphere was measured for a cotton row crop (Gossypium barbadense L.) with 39 percent ground cover. Spectral directional radiances were taken in NOAA satellite 7 AVHRR bands 1 and 2 using a three-band radiometer with restricted 12 deg full angle field of view at half peak power points. Polar co-ordinate system plots of directional reflectance factor distributions and three-dimensional computer graphic plots of scattered flux were used to study the dynamics of the directional reflectance factor distribution as a function of spectral band, geometric structure of the scene, solar zenith and azimuth angles, and optical properties of the leaves and soil. The factor distribution of the incomplete row crops was highly polymodal relative to that for complete vegetation canopies. Besides the enhanced reflectance for the antisolar point, a reflectance minimum was observed towards the forwardscatter direction in the principle plane of the sun. Knowledge of the mechanics of the observed dynamics of the data may be used to provide rigorous validation for two- or three-dimensional radiative transfer models, and is important in interpreting aircraft and satellite data where the solar angle varies widely.

Kimes, D. S.↗

DOE OSTI2022

Intact, Commercial Lithium-Polymer Batteries: Spatially Resolved Grating-Based Interferometry Imaging, Bragg Edge Imaging, and Neutron Diffraction

We survey several neutron imaging and diffraction methods for non-destructive testing and evaluation of intact, commercial lithium-ion batteries. Specifically, far-field interferometry was explored as an option to probe a wide range of autocorrelation lengths within the batteries via neutron imaging. The dark-field interferometry images change remarkably from fresh to worn batteries, and from charged to discharged batteries. When attempting to search for visual evidence of battery degradation, neutron Talbot-Lau grating interferometry exposed battery layering and particle scattering through dark-field imaging. Bragg edge imaging also reveals battery wear and state of charge. Neutron diffraction observed chemical changes between fresh and worn, charged and discharged batteries. However, the utility of these methods, for commercial batteries, is dependent upon battery size and shape, with 19 to 43 mAh prismatic batteries proving most convenient for these experimental methods. This study reports some of the first spatially resolved, small angle scattering (dark-field) images showing battery degradation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

𝐷 0 -meson-tagged jet axes difference in proton-proton collisions at $\sqrt{s}$ = 5.02 TeV

Heavy-flavor quarks produced in proton-proton (pp) collisions provide a unique opportunity to investigate the evolution of quark-initiated parton showers from initial hard scatterings to final-state hadrons. By examining jets that contain heavy-flavor hadrons, this study explores the effects of both perturbative and nonperturbative QCD on jet formation and structure. The angular differences between various jet axes, Δ⁢𝑅 axis , offer insight into the radiation patterns and fragmentation of charm quarks. The first measurement of 𝐷 0 -tagged jet axes differences in pp collisions at $\sqrt{s}$ =5.02 TeV by the ALICE experiment at the LHC is presented for jets with transverse momentum 𝑝$^{ch jet}_{T}$ ≥ 10 GeV/𝑐 and 𝐷 0 mesons with 𝑝$^{D^0}_{T}$ ≥ 5 GeV/𝑐. In this 𝐷 0 -meson-tagged jet measurement, three jet axis definitions, each with different sensitivities to soft, wide-angle radiation, are used: the standard axis, soft drop groomed axis, and winner-takes-all axis. Measurements of the radial distributions of 𝐷 0 mesons with respect to the jet axes, Δ⁢𝑅 axis−D 0 , are reported, along with the angle, Δ⁢𝑅 axis , between the three jet axes. The 𝐷 0 meson emerges as the leading particle in these jets, closely aligning with the winner-takes-all axis and diverging from the standard jet axis. The results also examine how varying the sensitivity to soft radiation with grooming influences the orientation of the soft drop jet axis and uncover that charm-jet structure is more likely to survive grooming when the soft drop axis is further from the 𝐷 0 direction, providing further evidence of the dead-cone effect recently measured by ALICE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

A simple analytical function for bidirectional reflectance

A simple bidirectional reflectance model based on physical scattering laws is developed to calculate the bidirectional reflectance of a wide variety of surfaces. Chandrasekhar's radiative transfer solution, obtained for the anisotropically scattering semi-infinite medium, is used to compute the multiple-scattered radiances. However, since the radiative transfer solution does not take architectural effects into consideration, we adopt Hapke's (1986) approach and add an empirical term to explain the hot-spot phenomenon and use Cox and Munk's (1954) formulation to take into account the specular reflection. The physical parameters of the model are retrieved from bidirectional reflectance measurements. For each surface, only one set of model parameters is needed for application to all illumination and viewing geometries. The validity of the model is established by comparing the computed and measured reflectances for sets of viewing and illumination angles that were not included in the inversion algorithm. Good agreement is shown between the model-computed and the observed reflectances for dense prairie vegetation canopies, a sparse desert scrub community, a plowed agricultural field, and an alkali flat.

Ahmad, Suraiya P.↗

NASA NTRS1981

Infrared radiative transfer through a regular array of cuboidal clouds

Infrared radiative transfer through a regular array of cuboidal clouds is studied and the interaction of the sides of the clouds with each other and the ground is considered. The theory is developed for black clouds and is extended to scattering clouds using a variable azimuth two-stream approximation. It is shown that geometrical considerations often dominate over the microphysical aspects of radiative transfer through the clouds. For example, the difference in simulated 10 micron brightness temperature between black isothermal cubic clouds and cubic clouds of optical depth 10, is less than 2 deg for zenith angles less than 50 deg for all cloud fractions when viewed parallel to the array. The results show that serious errors are made in flux and cooling rate computations if broken clouds are modeled as planiform. Radiances computed by the usual practice of area-weighting cloudy and clear sky radiances are in error by 2 to 8 K in brightness temperature for cubic clouds over a wide range of cloud fractions and zenith angles. It is also shown that the lapse rate does not markedly affect the exiting radiances for cuboidal clouds of unit aspect ratio and optical depth 10.

HARSHVARDHAN↗

NASA NTRS1993

Calculation of the angular radiance distribution for a coupled atmosphere and canopy

The radiative transfer equations for a coupled atmosphere and canopy are solved numerically by an improved Gauss-Seidel iteration algorithm. The radiation field is decomposed into three components: unscattered sunlight, single scattering, and multiple scattering radiance for which the corresponding equations and boundary conditions are set up and their analytical or iterational solutions are explicitly derived. The classic Gauss-Seidel algorithm has been widely applied in atmospheric research. This is its first application for calculating the multiple scattering radiance of a coupled atmosphere and canopy. This algorithm enables us to obtain the internal radiation field as well as radiances at boundaries. Any form of bidirectional reflectance distribution function (BRDF) as a boundary condition can be easily incorporated into the iteration procedure. The hotspot effect of the canopy is accommodated by means of the modification of the extinction coefficients of upward single scattering radiation and unscattered sunlight using the formulation of Nilson and Kuusk. To reduce the computation for the case of large optical thickness, an improved iteration formula is derived to speed convergence. The upwelling radiances have been evaluated for different atmospheric conditions, leaf area index (LAI), leaf angle distribution (LAD), leaf size and so on. The formulation presented in this paper is also well suited to analyze the relative magnitude of multiple scattering radiance and single scattering radiance in both the visible and near infrared regions.

Liang, Shunlin↗

DOE OSTI2020

Phase Behavior of Diblock Copolymer–Homopolymer Ternary Blends with a Compositionally Asymmetric Diblock Copolymer

The phase behavior of ternary polymer blends comprising poly(cyclohexylethylene) (C) and polyethylene (E) homopolymers and a compositionally asymmetric CE diblock copolymer with f C = 0.67 was investigated, where f C is the volume fraction of C. Morphology was established in the phase prism (volume fractions of C, E, and CE vs. temperature) by optical transmission, small-angle X-ray scattering (SAXS), and small-angle neutron scattering (SANS) measurements. The locations of lamellar (LAM), hexagonally packed cylinders (HEX), and gyroid (GYR) ordered phases are shifted significantly towards lower fractions of C homopolymer compared to previous results obtained from ternary polymer blends with a symmetric diblock copolymer (f C = 0.5). Conversely, the Scott line of critical points, which delineates the boundary between single-phase disorder and macroscopic phase separation, remains virtually unchanged, coincident with the fraction of C homopolymer associated with the binary homopolymer blend critical composition. A central finding of this study is that the line of nearly congruent order-disorder transitions, where the LAM phase melts virtually directly into the disordered state, is decoupled in composition from that of the Scott line of critical points. A wide range of phase space between the compositions associated with the congruent transition and Scott line was identified as containing a microemulsion morphology. This study demonstrates that diblock copolymer compositional asymmetry significantly impacts the ordered phase regime but has a marginal effect on the region displaying macroscopic phase separation. It also provides useful guidance for tuning interfacial curvature, a crucial factor in the formation of bicontinuous microemulsions (BµEs).

36 MATERIALS SCIENCE↗

DOE OSTI2020

Sample spinning to mitigate polarization artifact and interstitial-vacancy imbalance in ion-beam irradiation

Accelerator-based ion-beam irradiation has been widely used to mimic the effects of neutron radiation damage in nuclear reactors. However, ion radiation is most often monodisperse in the incoming ions’ momentum direction, leading to excessive polarization in defect distribution, while the scattering under neutron irradiation is often more isotropic and has less radiation-induced polarization. Mitigation of the excess-polarization as well as the damage non-uniformity artifact might be crucial for making the simulation of neutron radiation by ion-beam radiation more realistic. In this work, a general radiation polarization theory in treating radiation as external polar stimuli is established to understand the natural material responses in different contexts, and the possibility to correct the defect polarization artifact in ion-beam irradiation. Inspired by Magic Angle Spinning in Nuclear Magnetic Resonance, we present a precise sample spinning strategy to reduce the point-defect imbalance effect in ion-beam irradiation. It can be seen that with optimized surface inclination angle and the axis of sample rotation, the vacancy-interstitial population imbalance, as well as the damage profile non-uniformity in a designated region in the target are both reduced. It is estimated that sample spinning frequency on the order of kHz should be sufficient to scramble the ion momentum monodispersity for commonly taken ion fluxes and dose rates, which is experimentally feasible.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Effects of polarization-reversed EMIC waves on the ring current dynamics

Electromagnetic ion cyclotron (EMIC) waves are widely believed to play an important role in influencing the radiation belt and ring current dynamics. Most studies have investigated the effects or characteristics of EMIC waves by assuming their left-handed polarization. However, recent studies have found that the reversal of polarization, which occurs at higher latitudes along the wave propagation path, can change the wave-induced pitch angle diffusion coefficients. Whether such a polarization reversal can influence the global ring current dynamics remains unknown. In this study, we investigate the ring current dynamics and proton precipitation loss in association with polarization-reversed EMIC waves by using the ring current–atmosphere interactions model (RAM). The results indicate that the polarization reversal of H-band EMIC waves can truly decrease the scattering rates of protons of 10 to 50 keV or >100 keV in comparison with the scenario in which the EMIC waves are considered purely left-handed polarized. Additionally, the global ring current intensity and proton precipitation may be slightly affected by the polarization reversal, especially during prestorm time and the recovery phase, but the effects are not large during the main phase. This is probably because the H-band EMIC waves contribute to the proton scattering loss primarily at E < 10 keV, an energy range that is not strongly affected by the polarization reversal.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

Radiative transfer modelling of discontinuous tree canopies at microwave frequencies

Development of a first-order radiative transfer model for predicting backscatter from tree canopies has been underway at the University of Michigan Radiation Laboratory for some time. This model is known as the Michigan Microwave Canopy Scattering (MIMICS) model. This article presents the second-generation MIMICS model (MIMICS II) which accounts for canopies with discontinuous (open) crown layer geometries. MIMICS II models open crown layers by treating the location, size, and shape of the individual tree crowns as random variables. The backscattering coefficients for the canopy are then determined by introducing statistics derived from these parameters into the radiative transfer solution. Application of the radiative transfer equations to the discontinuous canopy geometry is presented. The resulting model is a robust fully polarimetric solution that is applicable over a wide variety of canopy architectures. Model simulations are compared to results generated with the continuous canopy model. The effect of the open crown geometry is found to be most significant at shallow incidence angles and at high frequencies for trees with well-developed crowns. Under these conditions, the gaps in the crown layer give rise to a notable increase in crown layer transmissivity which allows the radar to see through to the lower layers of the canopy more easily, thereby directly affecting the backscatter contribution of the trunks and ground.

Mcdonald, K. C.↗

DOE OSTI2025

Machine learning inversion from small-angle scattering for charged polymers

We develop Monte Carlo simulations for uniformly charged polymers and a machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, which can be obtained from small-angle scattering experiments. The polymer is modeled as a chain of fixed-length bonds, where the connected bonds are subject to bending energy, and there is also a screened Coulomb potential for charge interaction between all joints. The bending energy is determined by the intrinsic bending stiffness, and the charge interaction depends on the interaction strength and screening length. All three contribute to the stiffness of the polymer chain and lead to longer and larger polymer conformations. The screening length also introduces a second length scale for the polymer besides the bending persistence length. To obtain the inverse mapping from the structure factor to these polymer conformation and energy-related parameters, we generate a large data set of structure factors by running simulations for a wide range of polymer energy parameters. We use principal component analysis to investigate the intra-polymer structure factors and determine the feasibility of the inversion using the nearest neighbor distance. We employ Gaussian process regression to achieve the inverse mapping and extract the characteristic parameters of polymers from the structure factor with low relative error.

36 MATERIALS SCIENCE↗