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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tagging efficiency study of incoherent diffractive vector meson production at the second interaction region at the Electron-Ion Collider

The Electron-Ion Collider (EIC) is an upcoming accelerator facility aimed at exploring the properties of quarks and gluons in nucleons and nuclei, shedding light on their structure and dynamics. The inaugural experimental apparatus, ePIC (electron-Proton and Ion Collider), is designed as a general-purpose detector to address the National Academy of Sciences and the Nuclear Science Advisory Committee physics program at the EIC. The wider EIC community is strongly supporting a second interaction region and an associated second detector to enhance the full science program. In this study, we evaluate how this second interaction region and detector can be complementary to ePIC. The layout of an interaction region for the second detector offers a secondary focus that provides better forward detector acceptance at scattering angles near θ ~ 0 mrad, which can specifically enhance the exclusive, tagging, and diffractive physics program. Here, this article presents an analysis of a tagging program using the second interaction region layout with incoherent diffractive vector meson production. The current design of the second EIC interaction region is evaluated for its vetoing capabilities of incoherent events required for the study of coherent diffractive measurements. We find an increased vetoing performance compared to the ePIC interaction region, thus improving measurements which are important for the spatial imaging of nucleons and nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Multislice forward modeling of coherent surface scattering imaging on surface and interfacial structures

To study nanostructures on substrates, surface-sensitive reflection-geometry scattering techniques such as grazing incident small angle X-ray scattering are commonly used to yield an averaged statistical structural information of the surface sample. Grazing incidence geometry can probe the absolute three-dimensional structural morphology of the sample if a highly coherent beam is used. Coherent surface scattering imaging (CSSI) is a powerful yet non-invasive technique similar to coherent X-ray diffractive imaging (CDI) but performed at small angles and grazing-incidence reflection geometry. A challenge with CSSI is that conventional CDI reconstruction techniques cannot be directly applied to CSSI because the Fourier-transform-based forward models cannot reproduce the dynamical scattering phenomenon near the critical angle of total external reflection of the substrate-supported samples. To overcome this challenge, we have developed a multislice forward model which can successfully simulate the dynamical or multi-beam scattering generated from surface structures and the underlying substrate. The forward model is also demonstrated to be able to reconstruct an elongated 3D pattern from a single shot scattering image in the CSSI geometry through fast-performing CUDA-assisted PyTorch optimization with automatic differentiation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Concentration-Driven Slowdown of Chain-Exchange Kinetics in Block Copolymer Micelle Solutions

Here, we investigate the dependence of chain-exchange kinetics on polymer concentration for spherical micelles prepared from a polystyrene-b-poly(ethylene-alt-propylene) (SEP) diblock copolymer ( M n = 75 kDa, Ð = 1.05, and f PS = 0.18) in the PEP-selective solvent squalane. Solutions with concentrations of 15 vol% or more adopt a body-centered-cubic (BCC) packing of micelles, or a dense liquid-like packing (LLP), as confirmed by small-angle X-ray scattering. Concurrently, the mean aggregation number of the micelles grows steadily from about 60 in dilute solution to nearly 200 by 50 vol%. Time-resolved small-angle neutron scattering (TR-SANS) analysis reveals a monotonic and substantial (i.e., more than four orders of magnitude) decrease in the rate of chain exchange as the polymer concentration increases from 1 to 50 vol%. The TR-SANS relaxation functions are analyzed, taking into account both changes in contrast (due to chain exchange) and evolution in the structure factor (due to refinement of micelle packing). The activation energy for chain pullout is extracted using an established model and can be expressed as a linear function of polymer concentration, indicating that, in addition to the enthalpic barrier for extracting the core block, the evolution of micelle characteristics with increasing concentration imposes further constraints on chain exchange. Consistent with a theory of Halperin, these results suggest that the dominant factor reflects steric penalties during core block pullout arising from a reduced interfacial area per chain and associated increased corona crowding, due to the increase in aggregation number. The rate of exchange is independent of whether the micelles adopt a BCC or LLP arrangement, confirming that the rate-limiting step is extraction of the core block.

chemical structure↗
DOE OSTI2023

Revealing the Sodium Storage Mechanisms in Hard Carbon Pores

Abstract Hard carbon (HC) is the most promising anode for the commercialization of sodium‐ion batteries (NIBs); however, a general mechanism for sodium storage in HC remains unclear, obstructing the development of highly efficient anodes for NIBs. To elucidate the mechanism of sodium storage in the pores, operando synchrotron small‐angle X‐ray scattering, wide‐angle X‐ray scattering, X‐ray absorption near edge structure, Raman spectroscopy, and galvanostatic measurements are combined. The multimodal approach provides mechanistic insights into the sodium pore‐filling process for different HC microstructures including the pore sizes that are preferentially filled, the extent to which different pore sizes are filled, and how the defect concentration influences pore filling. It is observed that sodium in the larger pores has an increased pseudo‐metallic sodium character consistent with larger sodium clusters. Furthermore, it is shown that the HCs prepared at higher pyrolysis temperatures have a larger capacity from sodium stored in the pores and that sodium intercalation between graphene layers occurs simultaneously with the pore filling in the plateau region. Opportunities are outlined to improve the performance of HC anodes by fully utilizing the pores for sodium storage, helping to pave the way for the commercialization of sodium ion batteries.

Kitsu Iglesias, Luis↗
DOE OSTI2025

Giant Undulations Driven by Pitch‐Angle Scattering of Time Domain Structures Modulated by Plasmapause Surface Wave

Abstract Plasmapause surface waves (PSWs) near the plasmapause boundary are regarded to be the magnetospheric source of ionospheric auroral giant undulations (GUs) located at the equatorward boundary of diffuse aurora. However, the observational evidence of wave‐particle interaction connecting PSWs and GUs is absent. In this letter, we demonstrate GUs are driven by pitch‐angle scattering of time domain structures modulated by the PSWs, based on the conjugated ionospheric and magnetospheric observations. Specifically, ionospheric GUs are lighted by the pitch‐angle scattering of <1 keV thermal electron and ions and energetic ions with energy up to dozens of keV near the plasmapause. Further, the total fluxes during one PSW period and energy of scattered electron and ions determine the size and luminosity of GUs. Our research provides observational evidence that PSWs cause periodic electron precipitation via modulating the time domain structures rather than the previously predicted chorus or electron cyclotron harmonic waves.

Zhou, Yi‐Jia [Weihai Institute for Interdisciplina↗
DOE OSTI2021

Adaptive Critical Balance and Firehose Instability in an Expanding, Turbulent, Collisionless Plasma

Abstract Using a hybrid-kinetic particle-in-cell simulation, we study the evolution of an expanding, collisionless, magnetized plasma in which strong Alfvénic turbulence is persistently driven. Temperature anisotropy generated adiabatically by the plasma expansion (and consequent decrease in the mean magnetic-field strength) gradually reduces the effective elasticity of the field lines, causing reductions in the linear frequency and residual energy of the Alfvénic fluctuations. In response, these fluctuations modify their interactions and spatial anisotropy to maintain a scale-by-scale “critical balance” between their characteristic linear and nonlinear frequencies. Eventually the plasma becomes unstable to kinetic firehose instabilities, which excite rapidly growing magnetic fluctuations at ion-Larmor scales. The consequent pitch-angle scattering of particles maintains the temperature anisotropy near marginal stability, even as the turbulent plasma continues to expand. The resulting evolution of parallel and perpendicular temperatures does not satisfy double-adiabatic conservation laws, but is described accurately by a simple model that includes anomalous scattering. Our results have implications for understanding the complex interplay between macro- and microscale physics in various hot, dilute, astrophysical plasmas, and offer predictions concerning power spectra, residual energy, ion-Larmor-scale spectral breaks, and non-Maxwellian features in ion distribution functions that may be tested by measurements taken in high-beta regions of the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

X-ray Absorption Spectroscopy and Neutron Scattering Data, Mineral Incubation Experiment, Walker Branch Watershed, TN (2020 - 2021)

Iron (Fe) (oxyhydr)oxides are well-recognized contributors to soil carbon (C) storage, but the effects of manganese (Mn) oxides on carbon storage and transformation are relatively unexplored. Here, the relative capacities of Fe and Mn oxides to bind and stabilize soil organic C were directly compared using an in-situ incubation experiment. Quartz sands coated with either poorly crystalline Mn(III/IV) oxides or Fe(III) oxides, or left uncoated, were buried in a temperate forest soil for up to one year. This data package contains processed data outputs of carbon near edge x-ray absorption fine structure spectroscopy (C NEXAFS), iron and manganese x-ray absorption near edge structure spectroscopy (XANES), and small angle neutron scattering (SANS) data collected for initial oxide-coated and uncoated quartz sands and for those buried in the temperate forest soil for 365 days.

Energy (eV)↗
DOE OSTI2022

Search For Excited Cascade Hypersons (¿*-) Using the CLAS12 Spectrometer at Jefferson Laboratory

The number of experimentally observed doubly strange Cascade states to date is far fewer than has been predicted theoretically. The CLAS12 Very Strange physics program (E12- 11-005A) at the Thomas Jefferson National Accelerator Facility aims to study the electroproduction of these states using the newly upgraded CEBAF Large Acceptance Spectrometer for 12 GeV (CLAS12) in experimental Hall B. In this project, the reaction ep ! e0K+K+??? ! e0K+K+K?(?=?0) is studied using CLAS12 Run Group A (RG-A) data sets taken by impinging electron beams of 10:2 and 10:6 GeV energies on an LH2 target. Scattered electrons are detected with either the Forward Detector (FD), covering a polar angle range of 5? to 35? to study electroproduction, or with the Forward Tagger (FT), covering a polar angle range of 2:5? to 4:5?, to study quasi-real photoproduction. The CLAS12 detector with nearly a 4? solid angle coverage is used to detect scattered electrons and charged kaons in the ?final state. ?=?0 hyperons are reconstructed using the missing mass technique to explore intermediate doubly-strange hyperons (???) that decay to K? and ?=?0. No statistically significant ??? states other than the ???(1530) were found in the missing mass spectra based on the currently available statistics in the CLAS12-FD acceptance only. A maximum log-likelihood method is implemented to determine the statistical significance and the upper limits on the ???(1820) electroproduction cross section by constructing 95% confidence level boundaries on the ???(1820) yields. Additional research was conducted to investigate the upper limit electroproduction cross section of the reaction ep ! e0K+K+??? ! e0K+K+K?(?=?0) as a function of the electroproduced ??? mass and the differential cross section ( d?dMM(e0K+K+) ) as a function of missing mass MM(e0K+K+) for electroproduction and quasi-real photoproduction processes.

Khanal, Achyut↗
DOE OSTI2023

Probing shock dynamics inside micro-wire targets after high-intensity laser irradiation using small angle x-ray scattering of a free-electron laser

In this paper, we present an experiment that explores the plasma dynamics of a 7μm diameter carbon wire after being irradiated with a near-relativistic-intensity short pulse laser. Using an x-ray free electron laser pulse to measure the small angle x-ray scattering signal, we observe that the scattering surface is bent and prone to instability over tens of picoseconds. The dynamics of this process are consistent with the presence of a sharp, propagating shock front inside the wire, moving at a speed close to the hole boring velocity or that expected from a thermal shock at a few tens of Mbar.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Ion-selective conformational stabilization of a disordered repeats-in-toxin protein domain

Ion-binding intrinsically disordered proteins (IDPs) recruit and bind to specific metal ions to perform critical biological functions. In proteins where ion binding and structural transitions are coupled, interactions with off-target toxic metals can dramatically disrupt protein structure and function, exemplified by lead and mercury poisoning. Understanding the complex mechanisms underlying how IDPs exclude or allow binding to different ionic species is crucial for addressing the origins of metal toxicity in biological systems. Here, we elucidate mechanisms of ion selectivity in an IDP that adopts a structure upon Ca 2+ binding. We probed ion-induced conformational changes of a repeats-in-toxin (RTX) protein domain in the presence of different ion ligands—Mg 2+ , Ca 2+ , Sr 2+ , and Ba 2+ —with chemical similarities but drastically different ionic radii. RTX adopts ion-selective conformations measured by x-ray crystallography, small-angle x-ray scattering, and circular dichroism. High-resolution x-ray structures reveal that Sr 2+ induces a nearly identical RTX structure as natively binding Ca 2+ , enabled by the intrinsic flexibility and disorder of the protein. Small-angle x-ray scattering and circular dichroism indicate that smaller Mg 2+ does not induce a significant conformational change in RTX, whereas larger Ba 2+ induces a partially folded structure. These results highlight the importance of geometric constraints imposed by protein structure in determining metal ion selectivity, yielding insights into how off-target ion binding may result in protein misfolding and malfunction.

Gudinas, Alana P. [Stanford Univ., CA (United Stat↗
DOE OSTI2023

Synchrotron Firehose Instability

We demonstrate using linear theory and particle-in-cell (PIC) simulations that a synchrotron-cooling collisionless plasma acquires pressure anisotropy and, if the plasma beta is sufficiently high, becomes unstable to the firehose instability, in a process that we dub the synchrotron firehose instability (SFHI). The SFHI channels free energy from the pressure anisotropy of the radiating, relativistic electrons (and/or positrons) into small-amplitude, kinetic-scale, magnetic-field fluctuations, which pitch-angle scatter the particles and bring the plasma to a near-thermal state of marginal instability. The PIC simulations reveal a nonlinear cyclic evolution of firehose bursts interspersed by periods of stable cooling. We compare the SFHI for electron–positron and electron–ion plasmas. As a byproduct of the growing electron-firehose magnetic-field fluctuations, magnetized ions gain a pressure anisotropy opposite to that of the electrons. If these ions are relativistically hot, we find that they also experience cooling due to collisionless thermal coupling with the electrons, which we argue is mediated by a secondary ion-cyclotron instability. We suggest that the SFHI may be activated in a number of astrophysical scenarios, such as within ejecta from black hole accretion flows and relativistic jets, where the redistribution of energetic electrons from low to high pitch angles may cause transient bursts of radiation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Monitoring Structural and Electronic Changes of Supported Metal Catalysts Using Combined X‐Ray Techniques

Supported metal nanoparticle catalysts have become increasingly crucial for many catalytic applications. However, long-term catalyst stability remains a problem due to catalyst deactivation caused by coke formation and sintering. The deposition of a thin overcoating via atomic layer deposition (ALD) onto metal-supported nanoparticles has shown to greatly inhibit catalyst deactivation. This work utilizes a model catalyst system comprised of Pt nanoparticles supported on Al 2 O 3 to demonstrate the effect of an atomically thin overcoating on supported metal nanoparticles. Continuous operando small-angle X-ray scattering (SAXS) and X-ray absorption near edge spectroscopy (XANES) monitor structural and electronic changes to the catalyst and overcoating during calcination. SAXS data fitting reveals the formation of nanopores in the overcoating at high temperatures, while XANES monitors the oxidation state of the Pt catalyst. Herein, the usefulness of combined X-ray techniques is demonstrated to characterize supported metal catalysts to further understanding of the synergistic effects of the ALD overcoating to aid in the design of new catalyst materials.

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

Huntingtin structure is orchestrated by HAP40 and shows a polyglutamine expansion-specific interaction with exon 1

Huntington’s disease results from expansion of a glutamine-coding CAG tract in the huntingtin (HTT) gene, producing an aberrantly functioning form of HTT. Both wildtype and disease-state HTT form a hetero-dimer with HAP40 of unknown functional relevance. Here, we demonstrate in vivo and in cell models that HTT and HAP40 cellular abundance are coupled. Integrating data from a 2.6 Å cryo-electron microscopy structure, cross-linking mass spectrometry, small-angle X-ray scattering, and modeling, we provide a near-atomic-level view of HTT, its molecular interaction surfaces and compacted domain architecture, orchestrated by HAP40. Native mass spectrometry reveals a remarkably stable hetero-dimer, potentially explaining the cellular inter-dependence of HTT and HAP40. The exon 1 region of HTT is dynamic but shows greater conformational variety in the polyglutamine expanded mutant than wildtype exon 1. Our data provide a foundation for future functional and drug discovery studies targeting Huntington’s disease and illuminate the structural consequences of HTT polyglutamine expansion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Near total reflection x-ray photoelectron spectroscopy: quantifying chemistry at solid/liquid and solid/solid interfaces

Near total reflection regime has been widely used in x-ray science, specifically in grazing incidence small angle x-ray scattering and in hard x-ray photoelectron spectroscopy (XPS). In this work, we introduce some practical aspects of using near total reflection (NTR) in ambient pressure XPS and apply this technique to study chemical concentration gradients in a substrate/photoresist system. Experimental data are accompanied by x-ray optical and photoemission simulations to quantitatively probe the photoresist and the interface with the depth accuracy of ~1 nm. Together, our calculations and experiments confirm that NTR XPS is a suitable method to extract information from buried interfaces with highest depth-resolution, which can help address open research questions regarding our understanding of concentration profiles, electrical gradients, and charge transfer phenomena at such interfaces. Furthermore, the presented methodology is especially attractive for solid/liquid interface studies, since it provides all the strengths of a Bragg-reflection standing-wave spectroscopy without the need of an artificial multilayer mirror serving as a standing wave generator, thus dramatically simplifying the sample synthesis.

solid/solid interface↗
DOE OSTI2026

Solute diffusion behavior during heat treatment and its impact in Sc-microalloyed Al-Cu system

Scandium (Sc) is a promising microalloying element that enhances the strength and thermal stability of aluminum (Al) alloys. However, these benefits are not fully realized in aluminum-copper (Al-Cu) systems, and corrosion resistance often declines due to the complex phase evolution and diffusion behavior of Cu and Sc. Here, to clarify this, solute diffusion behavior and Cu-Sc interaction during heat treatment (HT) were investigated using in situ synchrotron-based transmission x-ray microscopy (TXM), wide-angle x-ray scattering (WAXS), and x-ray absorption near-edge structure (XANES) spectroscopy. The results, supported by electron microscopy, reveal strong Cu-Sc bonding that significantly impedes solute diffusion, leading to inhomogeneous solute distribution and non-uniform precipitation. Moreover, the Al-Cu-Sc eutectic phase exhibits high thermal stability, resisting dissolution even near the matrix liquidus. These findings quantitatively elucidate the sluggish diffusion kinetics of Cu and Sc, which can help redesign HT schedules to improve both mechanical properties and corrosion resistance in Sc-microalloyed Al-Cu alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The polarization sensitivity of GRETINA

Compton polarimeters have played an important role in the study of nuclear structure physics, but have often been limited in their applications because of relatively low -ray detection efficiency. With the advent of -ray tracking detector arrays, which feature nearly solid angle coverage and the ability to identify the location of Compton-scattering events to within a few millimeters, this limitation can be overcome. Here we present a characterization of the performance of the Gamma Ray Energy Tracking In-beam Nuclear Array (GRETINA) as a Compton polarimeter using the 24 Mg(p,p') reaction at 2.45 MeV proton energy. We also discuss a new capability added to the simulation package UCGretina to simulate the emission of polarized photons, and compare it to the measured data. Lastly, we use these simulations to predict the performance of the Gamma Ray Energy Tracking Array (GRETA).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction

Liquid-liquid extraction (LLE), the go-to process for a variety of chemical separations, is limited by spontaneous organic phase splitting upon sufficient solute loading, called third phase formation. In this study we explore the applicability of critical phenomena theory to gain insight into this deleterious phase behavior with the goal of improving separations efficiency and minimizing waste. Here, a series of samples representative of rare earth purification were constructed to include each of one light and one heavy lanthanide (cerium and lutetium) paired with one of two common malonamide extractants (DMDOHEMA and DMDBTDMA). The resulting postextraction organic phases are chemically complex and often form rich hierarchical structures whose statics and dynamics near the critical point were probed herein with small-angle X-ray scattering and high-speed X-ray photon correlation spectroscopy. Despite their different extraction behaviors, all samples show remarkably similar critical behavior with exponents well described by classical critical point theory consistent with the 3D Ising model, where the critical behavior is characterized by fluctuations with a single diverging length scale. This unexpected result indicates a significant reduction in relevant chemical parameters at the critical point, indicating that the underlying behavior of phase transitions in LLE rely on far fewer variables than are generally assumed. The obtained scalar order parameter is attributed to the extractant fraction of the extractant/diluent mixture, revealing that other solution components and their respective concentrations simply shift the critical temperature but do not affect the nature of the critical fluctuations. These findings point to an opportunity to drastically simplify studies of liquid-liquid phase separation and phase diagram development in general while providing insights into LLE process improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗