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At least 109 records · Page 6

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DOE OSTI2024

Structural characterization of high-protein system through ultra-small and small-angle X-ray scattering

High-protein systems exhibit a hierarchical structure consisting of interconnected multiscale length assemblies. Recent investigations are directed toward identifying these structural units under various processing and environmental conditions to establish structure–function correlations. Ultra-small and small-angle X-ray scattering (USAXS/SAXS) has become a crucial tool for characterizing the structures of proteins and their clusters/aggregates, ranging from nanometers to micrometers, with minimal disruption to their original state. Here, this review first describes the facilities and principles of X-ray scattering, followed by discussions on the analysis of scattering data, including the interpretation of fitting models. It then delves into the main applications of USAXS/SAXS in plant and dairy protein-rich systems. Future strategies to enhance the utilization of scattering techniques for elucidating the structure of high-protein systems are also included.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Native Architecture of Wheat Straw Cell Walls: A Unified Model from X-ray Scattering and Solid-State NMR

Plant secondary cell walls constitute the dominant reservoir of renewable biomass, comprising tightly packed cellulose, hemicellulose, and lignin at the nanoscale. Recent advances in solid-state NMR spectroscopy and the availability of small-angle X-ray scattering for biomass characterization have led to an accumulation of experimental data on cell wall organization, yet no explicit structure model has simultaneously satisfied both Xray and NMR observations. Using wheat straw as a model system, we propose a structural framework consistent with current knowledge of cellulose biosynthesis, X-ray scattering data, and one- and two-dimensional 13 C solid-state NMR spectra. In this model, 18-chain elementary fibrils align in parallel and populate the cross-section at random. Arabinose-substituted xylan shows no conformational dependence for cellulose-binding in wheat, and only a minor fraction of 2-fold xylan appears in close proximity to cellulose, unlike in Arabidopsis, where xylan is more tightly attached to the cellulose surface. While NMR data cannot unambiguously resolve the internal arrangement of the 18 glucan chains, X-ray scattering profiles uniquely constrain the fibril size and exclude the possibility of tight bundling in the intact walls. The specific interaction between the matrix polymers and the cellulose elementary fibrils must be reconsidered in light of the small interfibril spaces, which bring the matrix components into spatial proximity with cellulose even in the absence of attractive interactions. These findings provide fundamental molecular-level insight into cellulose fibril architecture and matrix−polymer interactions, resolving longstanding discrepancies between spectroscopic and scattering data and advancing our understanding of biopolymer assembly into structurally and functionally versatile lignocellulosic biomaterials.

Carbohydrates↗

DOE OSTI2025

Machine learning-assisted profiling of a kinked ladder polymer structure using scattering

Ladder polymers consisting of fused rings in the backbone have very limited conformational freedom, which results in very different properties from traditional linear polymers. However, accurately determining their size and chain conformations from solution scattering remains a challenge. Their chain conformations of kinked ladder polymers are largely governed by the structures and relative orientations or configurations of the repeat units, unlike conventional polymer chains whose bending angles between repeat units follow a unimodal Gaussian distribution. Meanwhile, traditional scattering models for polymer chains do not account for these unique structural features. This work introduces a novel approach that integrates machine learning with Monte Carlo simulations to construct a model that can describe the geometry of a type of kinked CANAL ladder polymers. We first develop a Monte Carlo simulation model for sampling the configuration space of CANAL ladder polymers, where each repeat unit is modeled as a biaxial segment. Then, we establish a machine learning-assisted scattering analysis framework based on Gaussian Process Regression. Finally, we conduct small-angle neutron scattering experiments on a CANAL ladder polymer solution to apply our approach. Our method uncovers structural features of such ladder polymers that conventional methods fail to capture.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2026

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗

DOE OSTI2024

Millimeter-wave high-wavenumber scattering diagnostic developments on EAST and NSTX-U

A pioneering 4-channel, high-k poloidal, millimeter-wave collective scattering system has been successfully developed for the Experimental Advanced Superconducting Tokamak (EAST). Engineered to explore high-k electron density fluctuations, this innovative system deploys a 270 GHz mm-wave probe beam launched from Port K and directed toward Port P (both ports lie on the midplane and are 110° part), where large aperture optics capture radiation across four simultaneous scattering angles. Tailored to measure density fluctuations with a poloidal wavenumber of up to 20 cm -1 , this high-k scattering system underwent rigorous laboratory testing in 2023, and the installation is currently being carried out on EAST. Its primary purpose lies in scrutinizing ion and electron-scale instabilities, such as the electron temperature gradient (ETG) mode, by furnishing measurements of the k θ (poloidal wavenumber) spectrum. This advancement significantly bolsters the capacity to probe high-k electron density fluctuations within the framework of EAST. Finally, beam tracing and data interpretation modules developed for both EAST and NSTX-U high-k scattering diagnostics are described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Geometric optics model of Thomson scattering enhanced by parametric coupling

We formulate a theory of Thomson scattering (TS) from inhomogeneous plasmas using a ray-tracing approach. The scattered radiation is described within the eikonal approximation, including convective gain arising from scattering instabilities driven by the TS probe laser. In the limit of a weak probe and vanishing gain, the theory recovers the standard TS cross section and scattered power due to volumetric particle noise. The ray-tracing formalism is implemented in a TS fitting framework, enabling accurate analysis of inhomogeneous plasmas whose background profiles can be provided by large-scale hydrodynamic simulations or experimental diagnostics. Here, several examples of synthetic TS spectra are presented, and further extensions of the theory are discussed.

Carleton, D. E. [University of Alberta, Edmonton, ↗

DOE OSTI2026

A novel compact end-loaded piston cylinder cell for high pressure neutron scattering up to 5 GPa

Here, a miniature sized end-loaded piston cylinder cell with radial side windows for neutron scattering experiments is described. The principle of the bicone-shaped cylinders used was first presented by McWhan in 1974. The present cell is of compact portable design yet significantly enlarges the scattering angles. Its small size allows neutron scattering experiments at low temperatures. The bicone-shaped cylinders are made from various ceramics or a highly neutron-transmissive Ni-free Cr–Mo–V steel. Successful neutron scattering experiments up to 5 GPa have been demonstrated on the CORELLI single-crystal diffractometer and the VISION vibrational spectrometer of the Spallation Neutron Source at the Oak Ridge National Laboratory.

Neutrons↗

DOE OSTI2024

Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals

Abstract Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions. Using the photodissociation of LiF as a model, this theoretical study explores the application of gas phase nonresonant ultrafast x-ray scattering to map nonadiabatic transitions at an avoided crossing, utilizing the part of the scattering signal that probes electronic coherence directly. The presented scattering signals are rotationally averaged and calculated from two- rather than one-electron (transition) densities, which inherently accounts for all possible electronic transitions driven by the x-ray photon. This approach provides quantitative predictions of the experimental signals, thereby facilitating future experimental endeavors to observe nonadiabatic effects and coherent electron dynamics with ultrafast x-ray scattering.

Optics↗

DOE OSTI2024

Characterization of a SiPM-based monolithic neutron scatter camera using dark counts

The Single Volume Scatter Camera (SVSC) Collaboration aims to develop portable neutron imaging systems for a variety of applications in nuclear non-proliferation. Conventional double-scatter neutron imagers are composed of several separate detector volumes organized in at least two planes. A neutron must scatter in two of these detector volumes for its initial trajectory to be reconstructed. As such, these systems typically have a large footprint and poor geometric efficiency. We report on the design and characterization of a prototype monolithic neutron scatter camera that is intended to significantly improve upon the geometrical shortcomings of conventional neutron cameras. The detector consists of a 50 mm×56 mm× 60 mm monolithic block of EJ-204 plastic scintillator instrumented on two faces with arrays of 64 Hamamatsu S13360-6075PE silicon photomultipliers (SiPMs). The electronic crosstalk is limited to < 5% between adjacent channels and < 0.1% between all other channel pairs. SiPMs introduce a significantly elevated dark count rate over PMTs, as well as correlated noise from after-pulsing and optical crosstalk. In this article, we characterize the dark count rate and optical crosstalk and present a modified event reconstruction likelihood function that accounts for them. We find that the average dark count rate per SiPM is 4.3 MHz with a standard deviation of 1.5 MHz among devices. The analysis method we employ to measure internal optical crosstalk also naturally yields the mean and width of the single-electron pulse height. Here, we calculate separate contributions to the width of the single-electron pulse-height from electronic noise and avalanche fluctuations. We demonstrate a timing resolution for a single-photon pulse to be (128 ± 4) ps. Finally, coincidence analysis is employed to measure external (pixel-to-pixel) optical crosstalk. We present a map of the average external crosstalk probability between 2×4 groups of SiPMs, as well as the in-situ timing characteristics extracted from the coincidence analysis. Further work is needed to characterize the performance of the camera at reconstructing single- and double-site interactions, as well as image reconstruction.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Time-Domain Extreme-Ultraviolet Diffuse Scattering Spectroscopy of Nanoscale Surface Phonons

Here, we report the observation of dynamic fringe patterns in the diffuse scattering of extreme ultraviolet light from surfaces, following femtosecond optical excitation. At each point on the detector, the diffuse scattering intensity exhibits oscillations at well-defined frequencies that correspond to surface phonons with wave vectors determined by the scattering geometry, indicating that the optical excitation generates coherent surface phonons propagating in all directions and spanning a wavelength range from 60 to 300 nm. This phenomenon is observed on a variety of samples, including single-layer and multilayer metal films, as well as bulk semiconductors. The measured surface phonon dispersions show good agreement with theoretical calculations. By comparing signal amplitudes from samples with different surface morphologies, we find that the excitation mechanism is linked to the natural surface roughness of the samples. However, the signal is still detectable on extremely smooth surfaces with subnanometer roughness. Our findings demonstrate a simple and effective method for optically exciting coherent surface phonons with nanoscale wavelengths on a wide range of solid samples and establish a foundation for surface phonon spectroscopy in a wave vector range well beyond the limit of conventional surface Brillouin scattering.

Capotondi, F. [Elettra-Sincrotrone Trieste (Italy)↗

DOE OSTI2025

𝜌-meson nucleon scattering length from CLAS threshold photoproduction measurements

Here, extending our study of the vector meson-nucleon scattering lengths, we are focusing on the 𝜌-meson case using recent CLAS threshold data for the reaction 𝛾⁢𝑝 →𝜌⁢𝑝 within the meson–baryon reaction model. The total 𝜎 𝑡 ⁡(𝛾⁢𝑝 →𝜌⁢𝑝) and 𝜎 𝑡⁡ (𝛾⁢𝑝 →𝜔⁢𝑝) cross sections are close to the momentum of the vector meson in CM 𝑞 =0.2 GeV/c. Then the 𝜌⁢𝑝 photoproduction cross section grows rapidly. Our result for 𝜌⁢𝑁 scattering length is a factor of 4 smaller than the size of the hadron and the phenomenological determination of the 𝜔 nucleon scattering length using threshold photoproduction cross sections. The observed difference between 𝜌⁢𝑁 and 𝜔⁢𝑁 scattering lengths is of interest for further understanding within hadron structure theory.

Phenomenology↗

DOE OSTI2025

Effect of Rabi dynamics in resonant x-ray scattering of intense attosecond pulses

Here, we theoretically study the effects of Rabi oscillations on resonant x-ray scattering in Ne + using intense attosecond and few-femtosecond pulses. The total photon yield strongly depends on the pulse area and has an upper bound at high intensities. Resonant scattering yields with attosecond pulses can be an order of magnitude higher than those far from resonances. Interference between resonance fluorescence and elastic scattering channels depends on the pulse area and initial state. Our results suggest that resonant x-ray scattering can be exploited for high-resolution, site-specific imaging.

Venkatesh, Akilesh [Argonne National Laboratory (A↗

DOE OSTI2024

Diffuse scattering from dynamically compressed single-crystal zirconium following the pressure-induced α → ω phase transition

The prototypical α → ω phase transition in zirconium is an ideal test bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is realized via one of two distinct displacive mechanisms, depending on the nature of the compression path. However, recent dynamic-compression experiments equipped with diffraction diagnostics performed in the past few years have revealed new transition mechanisms, demonstrating that our understanding of the underlying atomistic dynamics and transition kinetics is in fact far from complete. We present classical molecular dynamics simulations of the α → ω phase transition in single-crystal zirconium shock compressed along the [0001] axis using a machine-learning-class potential. The transition is predicted to proceed primarily via a modified version of the two-stage Usikov-Zilberstein mechanism, whereby the high-pressure ω phase heterogeneously nucleates at boundaries between grains of an intermediate β phase. We further observe the fomentation of atomistic disorder at the junctions between β grains, leading to the formation of highly defective interstitial material between the ω grains. We directly compare synthetic x-ray diffraction patterns generated from our simulations with those obtained using femtosecond diffraction in recent dynamic-compression experiments, and show that the simulations produce the same unique, anisotropic diffuse scattering signal unlike any previously seen from an elemental metal. Our simulations suggest that the diffuse signal arises from a combination of thermal diffuse scattering, nanoparticlelike scattering from residual kinetically stabilized α and β grains, and scattering from interstitial defective structures. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2024

Constraining dark matter-proton scattering from molecular cloud ionization

Optically dense clouds in the interstellar medium composed predominantly of molecular hydrogen, known as molecular clouds, are sensitive to energy injection in the form of photon absorption, cosmic-ray scattering, and dark matter (DM) scattering. The ionization rates in dense molecular clouds are heavily constrained by observations of abundances of various molecular tracers. Recent studies have set constraints on the DM-electron scattering cross section using measurements of ionization rates in dense molecular clouds. Here we calculate the analogous bounds on the DM-proton cross section using the molecular Migdal effect, recently adapted from the neutron scattering literature to the DM context. These bounds may be the strongest limits on a strongly coupled DM subfraction, and represent the first application of the Migdal effect to astrophysical systems. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2026

Correlation-aware binning for small-angle neutron scattering via Gaussian-process inference

Binning in small-angle neutron scattering (SANS) is typically performed empirically, with fixed parameters chosen for convenience rather than statistical optimality. Such practices often fail to balance statistical precision and spatial resolution, leading to inconsistencies across instruments and datasets. Here we establish a correlation-aware framework that determines the optimal bin width from first principles by extending the classical Freedman–Diaconis (FD) rule to account for inter-bin correlations with a Gaussian process. In this formulation, the scattering intensity is treated as a smooth stochastic field whose statistical coherence is described by a covariance matrix. Analytical expressions of errors derived from this model yield closed-form criteria that separate the total deviation into contributions from counting noise, aliasing distortion and curvature-dependent correlation effects. Expressed in reduced variables, the resulting dimensionless error surface reveals a continuous transition from the uncorrelated FD regime to the correlation-dominated limit, providing a unified description of noise suppression and resolution control. Because the formulation depends only on the profile characteristics of scattering intensity I(Q), specifically its average intensity and first- and second-order derivatives, it applies generally to any SANS measurement regardless of sample, instrument or geometry. Experimental validation using small- and ultra-small-angle neutron scattering data confirms the predicted scaling behavior, demonstrating that correlation-aware inference systematically reduces mean-squared error and enables information-efficient reproducible data reduction across materials and instruments.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗

DOE OSTI2026

High-speed particle analysis using forward and backward two-dimensional angular optical scattering

Measurement of two-dimensional angle-resolved optical scattering (TAOS) patterns is an attractive technique for detecting and characterizing micron-sized high-speed flying particles. The elastic-scattering intensity pattern from a single particle as a function of spherical coordinate angles θ and ϕ provides detailed information on the particle’s morphology. By use of an ellipsoidal reflector and a high-speed CCD camera, scattering from a CW-laser was detected and resolved over a large angular range (θ from 12° to 168° and ϕ from 0° to 360°) from spherically shaped particles (e.g., amorphous silica and borosilicate glass) flowing through the reflector’s focal plane at speeds of 20 to 30 m/s. The scattering pattern from individual particles flying through the focal plane of the ellipsoid mirror provides insights about a particle’s size, clustering, roughness, and velocity.

Optics and optical instruments↗

DOE OSTI2026

Thermal Compton Scattering of Electron Beams on Blackbody Photons: A Monte Carlo Event Generator for Multi-Turn Tracking at the Electron-Ion Collider

Compton scattering of ultra-relativistic electrons on thermal (blackbody) photons is typically a subdominant process in electron storage rings, but at sufficiently high electron energy and low residual gas pressure it can become competitive with beam-gas scattering and contribute to dis tributed losses and backgrounds. We present a self-contained Monte Carlo event generator for thermal Compton scattering designed for integration into multi-turn tracking workflows. The im plementation follows H. Burkhardt’s proposal method: trial scattering angles are sampled from the Thomson differential cross section and accepted/rejected using the Klein-Nishina to Thomson ratio, yielding the correct Compton spectrum while retaining simple absolute-rate normalization. Ther mal photon energies are sampled from the blackbody photon-number spectrum via an exact mixture representation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Measurement of charged-current $\nu_\mu$ and $\bar{\nu}_\mu$ cross sections on hydrocarbon in a shallow inelastic scattering region

This MINERvA analysis is the first neutrino and antineutrino study of a shallow inelastic scattering region, which is the transition region between resonant production and deep inelastic scattering processes. This transition is explicitly included in this study by expanding the scope of shallow inelastic scattering to include not only the mainly lower-$Q^2$ nonresonant pion production but also the kinematic region where pion production off quarks within the nucleon becomes significant with $Q^2$ below the onset of the deep-inelastic scattering region defined in this analysis. To reduce the resonance background the kinematic region 1.5 $<$$W$$<$ 2 GeV/$c^2$ was chosen. In addition to the inclusive differential cross section measurements, to emphasize SIS interactions off quarks within the nucleon a sample with $Q^2$$\geq$ 1 GeV/$c^2$ was also analyzed. The measurements of one-dimensional cross sections at $\left\langle E_\nu \right\rangle \sim 6$ GeV on hydrocarbon of $Q^2$, Bjorken x and muon momentum variables are compared with modified predictions from the GENIE 2 neutrino generator as well as predictions of other neutrino simulators GiBUU, NEUT, NuWro and an alternative GENIE 3 version. Significant discrepancies both in shape and magnitude between measurements and neutrino simulator predictions of all variables have been observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗