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NASA NTRS1990

High energy, high resolution X-ray optics

The scientific goals of X-ray astronomy are considered to evaluate the relative advantages of using classical Wolter-1 optics or using a different approach. The portion of the X-ray band over 10 keV is unexploited in the present X-ray optics technology, and focussing in this portion of the band is crucial because nonfocussed experiments are background limited. The basic design of 'hard' X-ray optics is described theoretically emphasizing the very small angles of incidence in the grazing-incidence optics. Optimization of the signal-to-noise ratio is found to occur at a finite angular resolution. In real applications, the effective area reduced by the efficiency of the two reflections is 80 percent at energies up to 40 keV, and the quality of the reflecting surface can be monitored to minimize scattering. Focussing optics are found to offer improvements in signal-to-noise as well as more effective scientific return because microelectronic focal-plane technology is employed.

Weisskopf, Martin C.↗

NASA NTRS2000

Structure of the Circumnuclear Region of Seyfert 2 Galaxies Revealed by RXTE Hard X-Ray Observations of NGC 4945

NGC 4945 is one of the brightest Se.yfert galaxies on the sky at 100 keV, but is completely absorbed below 10 keV, implying an optical depth of the absorber to electron scattering of a few; its absorption column is probably the largest which still allows a direct view of the nucleus at hard X-ray energies. Our observations of it with the Rossi X-ray Timing Explorer (RXTE) satellite confirm the large absorption, which for a simple phenomenological fit using an absorber with Solar abundances implies a column of 4.5(sup 0.4, sub -0.4) x 10(exp 24) /sq cm. Using a a more realistic scenario (requiring Monte Carlo modeling of the scattering), we infer the optical depth to Thomson scattering of approximately 2.4. If such a scattering medium were to subtend a large solid angle from the nucleus, it should smear out any intrinsic hard X-ray variability on time scales shorter than the light travel time through it. The rapid (with a time scale of approximately a day) hard X-ray variability of NGC 4945 we observed with the RXTE implies that the bulk of the extreme absorption in this object does not originate in a parsec-size, geometrically thick molecular torus. Limits on the amount of scattered flux require that the optically thick material on parsec scales must be rather geometrically thin, subtending a half-angle < 10 deg. This is only marginally consistent with the recent determinations of the obscuring column in hard X-rays, where only a quarter of Seyfert 2s have columns which are optically thick, and presents a problem in accounting for the Cosmic X-ray Background primarily with AGN possessing the geometry as that inferred by us. The small solid angle of the obscuring material, together with the black hole mass (of approximately 1.4 x 10(exp 6) solar mass) from megamaser measurements. allows a robust determination of the source luminosity, which in turn implies that the source radiates at approximately 10% of the Eddington limit.

Madejski, G.↗

DOE OSTI2026

Thin-Film Stabilization and Magnetism of η -Carbide-Type Iron Nitrides

Transition-metal nitrides in ..eta..-carbide-type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries among competing phases. Here, we report the thin-film synthesis and phase-stability mapping of the ..eta..-nitride systems Fe-W-N and Fe-Mo-N. Amorphous Fe-M-N (M = W, Mo) combinatorial libraries deposited by reactive cosputtering crystallize upon rapid thermal annealing, enabling systematic identification of synthesis windows as a function of composition and annealing temperature. Using laboratory powder X-ray diffraction and synchrotron grazing incidence wide-angle X-ray scattering, we establish that Fe 3 Mo 3 N-based ..eta..-carbide phases form over a substantially broader compositional and thermal range than W-based compositions, where ..eta.. structures are stabilized only when the films are Fe-rich. These trends are rationalized using mixed chemical-potential vs composition phase diagrams that capture the narrow nitrogen chemical-potential stability of ..eta..-nitrides. Magnetic measurements reveal that ferromagnetism is induced in Fe-rich Fe 3.54 Mo 2.46 N with a small exchange-bias-like response that is absent in Fe 3 W 3 N-based compositions, highlighting the sensitivity of magnetic behavior to modest deviations from stoichiometry. This work establishes practical thin-film synthesis routes for ..eta..-nitride materials and demonstrates how composition can be tuned to access emergent magnetic phenomena in these complex nitrides.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Collisional excitation of electron Landau levels in strong magnetic fields

The cross sections for the excitation and deexcitation of the quantized transverse energy levels of an electron in a magnetic field are calculated for electron-proton and electron-electron collisions in light of the importance of the cross sections for studies of X-ray pulsar emission. First-order matrix elements are calculated using the Dirac theory of the electron, thus taking into account relativistic effects, which are believed to be important in accreting neutron stars. Results for the collisional excitation of ground state electrons by protons are presented which demonstrate the importance of proton recoil and relativistic effects, and it is shown that electron-electron excitations may contribute 10 to 20% of the excitation rate from electron-proton scattering in a Maxwellian plasma. Finally, calculations of the cross section for electron-proton small-angle scattering are presented which lead to relaxation rates for the electron velocity distribution which are modified by the magnetic field, and to a possible increase in the value of the Coulomb logarithm.

Langer, S. H.↗

NASA NTRS1975

Thermal diffuse X-ray scattering in simple metals

Calculations are reported for the ionic structure factor and X-ray scattering cross section of sodium (at T=0 K and 90 K) and lithium (both isotopes at T=0 K) within the harmonic approximation. An evaluation of the appropriate displacement- displacement correlation function by the special point method circumvents the need for a multiphonon expansion. In the case of sodium, the structure in the one-phonon scattering was straightforwardly accounted for, and an approximate expansion was obtained for all multiphonon scattering. By treating core and conduction electrons on an equal footing, it is shown that information on the conduction electron system is present in the forward scattering component. In lithium the one-phonon cross section at small angles aids in the determination of the effective electron-ion interaction.

Straus, D. M.↗

DOE OSTI2025

Structural stability, elemental ordering, and transport properties of layered ScTaN 2

Ternary transition metal (TM) nitrides have gained significant attention in thin film research due to their promising properties for a broad range of applications. Particularly, some of the ternary TM nitrides have been predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Unfortunately, synthesis of TM ternary nitride films by physical vapor deposition often favors disordered 3D structures rather than the predicted 2D-like layered structure. In this study, we investigate the structural interplay in the Sc-Ta-N ternary system using a combinatorial approach. Combinatorial libraries S⁢c 𝑥 ⁢T⁢a 1−𝑥 ⁢N are synthesized following a two-step method: First, deposit film precursors by cosputtering and then process the resulting 3D-structured samples with rapid thermal annealing. Synchrotron grazing-incidence wide-angle x-ray scattering on films annealed at 1200 ⁢°⁢C for 20 min leads to the nucleation of ScTaN 2 layered structure (𝑃⁢6 3 /𝑚⁢𝑚⁢𝑐) near stoichiometry. We find that the layered structure can accommodate large off-stoichiometry in the Ta-rich region (𝑥 < 0.5), facilitated by the alloying with quasi-isostructural Ta 5 ⁢N 6 compound that exists on a composition tie line at 𝑥 = 0. While focusing on ScTaN 2 , we estimate the long-range order parameter in near-stoichiometric films to be 0.86, corresponding to a fraction of Sc/Ta antisites of 7%. Transport measurements on ScTaN 2 reveal a nearly temperature-independent high carrier density (10 21 c⁢m −3 ), suggesting a heavily doped semiconductor or semimetallic character, consistent with a small positive Seebeck coefficient of +19 µV/K. The carrier mobility at 2 K is relatively small (9.5c⁢m 2 V −1 s −1 ) and the residual-resistivity ratio is minor, suggesting that electrical conduction is dominated by defects or disorder. Measured magnetoresistance suggests possible weak antilocalization at 2 K. This paper highlights the interplay between ScTaN 2 and Ta 5 ⁢N 6 crystal structures in stabilizing layered materials, emphasizes the importance of cation order/disorder for potential tunable alloys, and suggests that ScTaN 2 is a promising platform for exploring electronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Comparative study of crystallization kinetics and phase segregation of triple cation and methylammonium lead iodide perovskites on moisture probing using synchrotron X-ray based radiation

3D mixed perovskites have achieved substantial success in boosting solar cell efficiency, but the complicated perovskite crystal formation pathway remains mysterious. Here we present detailed crystallization kinetics of mixed perovskites FA 0.83 MA 0.17 Pb(I 0.83 Br 0.17 ) 3 , where FA is formamidinium and MA is methylammonium, with the addition of Cs + to form a triple cation perovskite (3-CAT), in a comparison with the perovskite building block MAPbI 3 (MAPI) via static grazing-incidence wide-angle X-ray scattering (GIWAXS) and micro-diffraction measurements. Spin-coated films produced α-perovskite peaks with no PbI 2 or δ-intermediate phases, which was a promising result for the 3-CAT perovskite from micro-diffraction measurements. However, the 3-CAT did not remain stable on probing with varied relative humidity (RH) conditions as segregation back to the δ-intermediate and PbI 2 phase after 10 s of exposure to an RH value of 11% was found to occur from the GIWAXS results. When RH levels were elevated to over 100%, segregation peaks of PbI 2 and δ-intermediate (2H, 4H and 6H) became conspicuous as the α-phase intensity diminished, unlike for MAPI that remains relatively stable. The possible cause of this is hydrophilic bonds that form between the 3-CAT crystals and the small annealing window of the best composition perovskite (5% Cs + ) film.

Shatsala, Miller (ORCID:0009000927230192)↗

NASA NTRS2006

Effect of EMIC Wave Normal Angle Distribution on Relativistic Electron Scattering

The flux level of outer-zone relativistic electrons (above 1 MeV) is extremely variable during geomagnetic storms, and controlled by a competition between acceleration and loss. Precipitation of these electrons due to resonant pitch-angle scattering by electromagnetic ion cyclotron (EMIC) waves is considered one of the major loss mechanisms. This mechanism was suggested in early theoretical studies more than three decades ago. However, direct experimental evidence of the wave role in relativistic electrons precipitation is difficult to obtain because of lack of concurrent measurements of precipitating electrons at low altitudes and the waves in a magnetically conjugate equatorial region. Recently, the data from balloon-borne X-ray instruments provided indirect but strong evidence on an efficiency of the EMIC wave induced loss for the outer-zone relativistic electrons. These observations stimulated theoretical studies that, particularly, demonstrated that EMIC wave induced pitch-angle diffusion of MeV electrons can operate in the strong diffusion limit and this mechanism can compete with relativistic electron depletion caused by the Dst effect during the initial and main phases of storm. Although an effectiveness of relativistic electron scattering by EMIC waves depends strongly on the wave spectral properties, the most favorable assumptions regarding wave characteristics has been made in all previous theoretical studies. Particularly, only quasi field-aligned EMIC waves have been considered as a driver for relativistic electron loss. At the same time, there is growing experimental and theoretical evidence that these waves can be highly oblique; EMIC wave energy can occupy not only the region of generation, i.e. the region of small wave normal angles, but also the entire wave normal angle region, and even only the region near 90 degrees. The latter can dramatically change he effectiveness of relativistic electron scattering by EMIC waves. In the present study, we calculate the pitch-angle diffusion coefficients using the typical wave normal distributions obtained from our self-consistent ring current-EMIC wave model, and try to quantify the effect of EMIC wave normal angle characteristics on relativistic electron scattering.

Gamayunov, K. V.↗

NASA NTRS1996

The Response of the BATSE LADs to Radiation From the Crab Nebula and Plans for Radioactivity Studies on Space Station

The Burst And Transient Source Experiment (BATSE) onboard the Compton Gamma-Ray Observatory (CGRO) was designed to measure X-rays and gamma rays with energies from about 50 keV to above 2 MeV. As with many scientific investigations, the success of the original experiment lead to additional areas of research interest. In the case of BATSE the ability to observe the radiation from sources down to about 20 keV became readily apparent. This lead to a continuing program of measuring the spectrum of radiation from stellar objects at these lower energies. One of these, the Crab Nebula, has a very steady radiation flux and, thus, has become a "standard candle" for such measurements. The Large Area Detectors (LADS) on BATSE contain a 1.27-cm thick, 25.4-cm radius NaI(Tl) detector behind a 6.35-mm thick polystyrene Charged Particle Detector (CPD) used to "veto" charged particles signals. The detectors have been calibrated with a series of gamma and X-ray sources and the results carefully simulated with a Monte Carlo code. In the calibration process the computer simulation accounts for scattering from material in the counting room as well as the BATSE structure. For an orbiting detector, scattering from the entire spacecraft must be modeled as well as for all covering material over the detectors. Five years after CGRO was launched on April 5, 1991, a large body of observational data has been taken of the Crab Nebula. The technique used for these observations, and for many other X-ray sources, is Earth occultation. From the perspective of the spacecraft, the Earth occults most stellar objects once in orbit, i.e., the signal is lost as the source sets and is regained as the source rises. A careful analysis of the continuing signals from all sources measured allows for an accurate measurement of the spectrum of a given source. An analysis of this data from the Crab has indicated that the LADs are very responsive at energies as low as 20 keV-at energies below the range of calibration. While the model accounts for many of the interactions of the photons with the detectors, the observation of nonstatistical deviations at low energy and at small angles has suggested a need to recalibrate at energies where the attenuation effects are increasing exponentially.

Laird, C. E.↗

NASA NTRS2004

Lunar and Planetary Science XXXV: Asteroids, Meteors, Comets

Reports included:Long Term Stability of Mars Trojans; Horseshoe Asteroids and Quasi-satellites in Earth-like Orbits; Effect of Roughness on Visible Reflectance Spectra of Planetary Surface; SUBARU Spectroscopy of Asteroid (832) Karin; Determining Time Scale of Space Weathering; Change of Asteroid Reflectance Spectra by Space Weathering: Pulse Laser Irradiation on Meteorite Samples; Reflectance Spectra of CM2 Chondrite Mighei Irradiated with Pulsed Laser and Implications for Low-Albedo Asteroids and Martian Moons; Meteorite Porosities and Densities: A Review of Trends in the Data; Small Craters in the Inner Solar System: Primaries or Secondaries or Both?; Generation of an Ordinary-Chondrite Regolith by Repetitive Impact; Asteroid Modal Mineralogy Using Hapke Mixing Models: Validation with HED Meteorites; Particle Size Effect in X-Ray Fluorescence at a Large Phase Angle: Importance on Elemental Analysis of Asteroid Eros (433); An Investigation into Solar Wind Depletion of Sulfur in Troilite; Photometric Behaviour Dependent on Solar Phase Angle and Physical Characteristics of Binary Near-Earth-Asteroid (65803) 1996 GT; Spectroscopic Observations of Asteroid 4 Vesta from 1.9 to 3.5 micron: Evidence of Hydrated and/or Hydroxylated Minerals; Multi-Wavelength Observations of Asteroid 2100 Ra-Shalom: Visible, Infrared, and Thermal Spectroscopy Results; New Peculiarities of Cometary Outburst Activity; Preliminary Shape Modeling for the Asteroid (25143) Itokawa, AMICA of Hayabusa Mission; Scientific Capability of MINERVA Rover in Hayabusa Asteroid Mission; Characteristics and Current Status of Near Infrared Spectrometer for Hayabusa Mission; Sampling Strategy and Curation Plan of Hayabusa Asteroid Sample Return Mission; Visible/Near-Infrared Spectral Properties of MUSES C Target Asteroid 25143 Itokawa; Calibration of the NEAR XRS Solar Monitor; Modeling Mosaic Degradation of X-Ray Measurements of 433 Eros by NEAR-Shoemaker; Scattered Light Remediation and Recalibration of near Sheomaker s NIS Global Dataaset at 433 Eros; Evaluation of Preparation and Measuring Techniques for Interplanetary Dust Particles for the MIDAS Experiment on Rosetta; Chiron: a Proposed Remote Sensing Prompt Gamma Ray Activation Analysis Instrument for a Nuclear Powered Prometheus Mission;From Present Surveying to Future Prospecting of the Asteroid Belt; Asteroid Physical Properties Probe Microgravity Testing of a Surface Sampling System for Sample Return from Small Solar System Bodies;and Penetrator Coring Apparatus for Cometary Surfaces.

Source record↗

NASA NTRS2001

The Detection of Circumnuclear X-Ray Emission from the Seyfert Galaxy NGC 3516

We present the first high-resolution, X-ray image of the circumnuclear regions of the Seyfert 1 galaxy NGC 3516, using the Chandra X-ray Observatory (CXO). All three of the CXO observations reported were performed with one of the two grating assemblies in place, and here we restrict our analysis to undispersed photons (i.e. those detected in the zeroth-order). A previously-unknown X-ray source is detected approximately 6 arcsec (1.1h(sub 75)(exp -1) kpc) NNE of the nucleus (position angle approximately 29 degrees) which we designate CXOU 110648.1 + 723412. Its spectrum can be characterized as a power law with a photon index (Gamma) approximately 1.8 - 2.6, or as thermal emission with a temperature kT approximately 0.7 - 3 keV. Assuming a location within NGC 3516, isotropic emission implies a luminosity L approximately 2 - 8 x 10(exp 39)h(sub 75)(exp-2) erg s(exp -1) in the 0.4 - 2 keV band. If due to a single point source, the object is super-Eddington for a 1.4 solar mass neutron star. However, multiple sources or a small, extended source cannot be excluded using the current data. Large-scale extended S-ray emission is also detected out to approximately 10 arcsec (approximately 2h(sub 75)(exp -1) kpc) from the nucleus to the NE and SW, and is approximately aligned with the morphologies of the radio emission and extended narrow emission line region (ENLR). The mean luminosity of this emission is 1 - 5 x 10(exp 37)h(sub 75)(exp -2) erg s(exp -1) arcsec(exp -2), in the 0.4 - 2 keV band. Unfortunately the current data cannot usefully constrain its spectrum. These results are consistent with earlier suggestions of circumnuclear X-ray emissi in NGC 3516 based on ROSAT observations, and thus provide the first clear detection of extended X-ray emission in a Seyfert 1.0 galaxy. If the extended emission is due to scattering of the nuclear X-ray continuum, then the pressure in the X-ray emitting gas is at least two orders of magnitude too small to provide the confining medium for the ENLR clouds.

George, I. M.↗

NASA NTRS2006

Low- to Mid-Latitude X-Ray Emission from Jupiter

The Chandra X-ray Observatory (CXO) observed Jupiter during the period 2003 February 24-26 for approx.40 hours (4 Jupiter rotations), using both the spectroscopy array of the Advanced CCD Imaging Spectrometer (ACIS-S) and the imaging array of the High-Resolution Camera (HRC-I). Two ACIS-S exposures, each approx.8.5 hr long, were separated by an HRC-I exposure of approx.20 hr. The low- to mid-latitude non-auroral disk X-ray emission is much more spatially uniform than the auroral emission. However, the low- to mid-latitude X-ray count rate shows a small but statistically significant hour angle dependence, and is higher in regions of relatively low surface magnetic field strength, confirming ROSAT results. In addition, the spectrum from the low surface field region shows an enhancement in the energy band 1.14- 1.38 keV, perhaps partly due to line emission from that region. Correlation of surface magnetic field strength with count rate is not found for the 2000 December HRC-I data, at a time when solar activity was high. The low- to mid-latitude disk X-ray count rate observed by the HRC-I in the 2003 February observation is about 50% of that observed in 2000 December, roughly consistent with a decrease in the solar activity index (F10.7 cm flux) by a similar amount over the same time period. The low- to mid-latitude X-ray emission does not show any oscillations similar to the -45 minute oscillations sometimes seen from the northern auroral zone. The temporal variation in Jupiter's non-auroral X-ray emission exhibits similarities to variations in solar X-ray flux observed by GOES and TIMED/SEE. The two ACIS-S 0.3-2 keV low- to mid-latitude X-ray spectra are harder than the auroral spectrum, and are different from each other at energies above 0.7 keV, showing variability in Jupiter s non-auroral X-ray emission on a time scale of a day. The 0.3-2.0 keV X-ray power emitted at low- to mid-latitudes is 0.21 GW and 0.39 GW for the first and second ACIS-S exposures, respectively. We suggest that X-ray emission from Jupiter's disk may be largely generated by solar X-rays resonantly and fluorescently scattered in its upper atmosphere, especially at times of high incident solar X-ray flux. However, the correlation of higher count rate with low surface magnetic-field strength indicates the presence of some secondary component, possibly ion precipitation from radiation belts closer to the planet than elsewhere at low- to mid-latitudes.

Bhardwaj, Anil↗

NASA NTRS2006

Low- to Middle-Latitude X-Ray Emission from Jupiter

The Chandra X-ray Observatory (CXO) observed Jupiter during the period 24-26 February 2003 for approx. 40 hours (4 Jupiter rotations), using both the spectroscopy array of the Advanced CCD Imaging Spectrometer (ACIS-S) and the imaging array of the High-Resolution Camera (HRC-I). Two ACIS-S exposures, each -8.5 hours long, were separated by an HRC-I exposure of approx. 20 hours. The low- to middle-latitude nonauroral disk X-ray emission is much more spatially uniform than the auroral emission. However, the low- to middle-latitude X-ray count rate shows a small but statistically significant hour angle dependence and depends on surface magnetic field strength. In addition, the X-ray spectra from regions corresponding to 3-5 gauss and 5-7 gauss surface fields show significant differences in the energy band 1.26-1.38 keV, perhaps partly due to line emission occurring in the 3-5 gauss region but not the 5-7 gauss region. A similar correlation of surface magnetic field strength with count rate is found for the 18 December 2000 HRC-I data, at a time when solar activity was high. The low- to middle-latitude disk X-ray count rate observed by the HRC-I in the February 2003 observation is about 50% of that observed in December 2000, roughly consistent with a decrease in the solar activity index (F10.7 cm flux) by a similar amount over the same time period. The low- to middle-latitude X-ray emission does not show any oscillations similar to the approx. 45 min oscillations sometimes seen from the northern auroral zone. The temporal variation in Jupiter's nonauroral X-ray emission exhibits similarities to variations in solar X-ray flux observed by GOES and TIMED/SEE. The two ACIS-S 0.3-2.0 keV low- to middle-latitude X-ray spectra are harder than the auroral spectrum and are different from each other at energies above 0.7 keV, showing variability in Jupiter's nonauroral X-ray emission on a timescale of a day. The 0.3-2.0 keV X-ray power emitted at low to middle latitudes is 0.21 GW and 0.39 GW for the first and second ACIS-S exposures, respectively. We suggest that X-ray emission from Jupiter's disk may be largely generated by the scattering and fluorescence of solar X rays in its upper atmosphere, especially at times of high incident solar X-ray flux. However, the dependence of count rate on surface magnetic-field strength may indicate the presence of some secondary component, possibly ion precipitation from radiation belts close to the planet.

Bhardwaj, Anil↗

DOE OSTI2025

Frameshifting Stimulatory Sequence Induces Large Structural Change of Ribosomal Proteins When Bound to E. coli Ribosomes

Biological macromolecular machines occupy a continuum of structural conformations to perform cellular tasks. Mapping this conformational space provides an insight into its functionality. While the cryo-electron microscopy resolution revolution has expanded our ability to characterize the conformational continuums, there are obstacles in structurally characterizing regions of high flexibility. These technical barriers have impeded characterization of flexible ribosomal proteins when the ribosome is interacting with mRNA stem-loop structures such as a frameshifting stimulatory sequence (FSS). Small-angle neutron/X-ray scattering and electron microscopy were used to study ribosomal samples and compared structural differences between a ribosome that is bound to an FSS stem-loop compared to a ribosome bound to linear mRNA. This comparison shows that a large protein stalk elongates by 22% when the 70S interacts with an mRNA stem-loop. Finally, our results suggest that ribosomal proteins have extensive flexibility and may influence important ribosomal mechanisms, such as those that involve FSS.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions

Concentrated hydrogen-bonded electrolytes (CoHBEs) are structured, electrochemically stable, less-volatile alternatives to aqueous and dilute nonaqueous electrolytes, however, with high viscosities that limit molecular diffusion. This work provides an understanding of the proton conduction mechanism in CoHBEs based on mixtures of acids and azoles and establishes a link between the structurally dictated transport properties and the proton-coupled electron transfer (PCET) reaction rates that can be leveraged for enhancing electrochemical reactions. Diffusion and relaxation NMR studies suggest a breaking of the viscosity–conductivity tradeoff, where at high azole concentrations (>45 mol%), Grotthuss transport is more likely with lowered proton transfer energy barriers between the azole and the acid according to the machine learning (ML) accelerated ab initio path integral MD (AI-PIMD) simulations. Proton conduction pathways are found to be switchable between the hydrogen bonding networks of the acid and the azole, with imidazole chain forming structures better facilitating Grotthuss hopping. Supported by small-angle neutron scattering studies, the chains are found to have six member molecules on average with maximum of 3 to 4 imidazole/imidazoliums at 50 to 60 mol%. Despite their high viscosities, the measured PCET rates for quinones and phenazines measured in the protic CoHBEs present relatively high electron transfer rate constants (k 0 ~ 10 −4 cm/s), validated by rotating disc electrode and scanning electrochemical microscopy measurements. The results demonstrate that strategic tuning of hydrogen-bond donor–acceptor interactions enables the decoupling of proton transport and viscosity, thereby impacting PCET reactions.

electrokinetics↗

DOE OSTI2025

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex systems, primarily due to the absence of closed-form expressions of scattering functions. To address these challenges, we present a machine learning framework based on the Kolmogorov–Arnold Network (KAN) for directly extracting real-space structural information from scattering spectra in reciprocal space. This model-independent, data-driven approach provides a versatile solution for analyzing intricate configurations in soft matter. By applying the KAN to lyotropic lamellar phases and colloidal suspensions—two representative soft matter systems—we demonstrate its ability to accurately and efficiently resolve structural collectivity and complexity. Here, our findings highlight the transformative potential of machine learning in enhancing the quantitative analysis of soft materials, paving the way for robust structural inversion across diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Tutorial: Machine-Learning-Based CREASE-2D Analysis of 2D SAXS Profiles to Characterize Anisotropic Nanostructures in Soft Materials

We present a tutorial to guide users on how to extend the Computational Reverse Engineering Analysis of Scattering Experiments-2D (CREASE-2D) framework to interpret their experimental two-dimensional small-angle scattering (SAS) data from soft materials (e.g., polymers, peptide amphiphiles, biomolecular fibrils). Unlike most traditional SAS analysis approaches, which typically rely on azimuthally averaged onedimensional (1D) profiles, CREASE-2D utilizes the complete 2D scattering profile to reveal information about anisotropy in the structure. In past applications, CREASE has provided insights into complex structural features, including the cross-sectional shapes of assembled nanostructures and dispersity in these features, which are difficult to discern with existing analytical models. While (1D- ) CREASE has been applied to SANS and SAXS data, this tutorial shares the steps for implementing CREASE-2D using an example of a dipeptide solution system, for which we have SAXS data. We present details for these steps involved in using CREASE-2D to interpret SAXS profiles: how to preprocess SAXS data, define relevant structural features, generate three-dimensional real-space structures for specific values of these features, train a machine learning (ML) surrogate model to predict scattering profiles for given structural features, and optimize these features using genetic algorithms (GA). Then, we use these steps to interpret complex 2DSAXS data collected from dipeptide solutions that, in microscopy images, exhibit nanoscale structures that could be elliptical tubes/ flat tapes/cylinders or a combination of these cross sections. Open-source codes, computational hardware, and software requirements, as well as the strengths and limitations of this protocol, are also presented. We expect researchers working with (soft) biomaterials, peptide amphiphiles, amphiphilic polymer solutions, polymer nanocomposites, and blends of particles/polymers will find this CREASE-2D method and this tutorial of use.

CREASE↗

DOE OSTI2026

Stereochemically‐Controlled Fluorinated Copolymers for Selectively Permeable Barrier Applications

Selective oxygen permeability coupled with low water vapor transmission is essential for biomedical and packaging applications requiring controlled oxygen flux under humid conditions. However, most high‐performance barrier polymers depend on perfluoroalkyl substances (PFAS), whose persistence and regulatory restrictions limit their long‐term applicability. We designed a series of stereocontrolled thiol‐yne‐based polyesters, including both fluorinated and non‐fluorinated variants, for selective oxygen permeability with considerable water barrier performance. Tailoring polymer crystallinity and morphology tuned both oxygen transport and mechanical properties. Fluorinated polymers demonstrated enhanced hydrophobicity and water resistance while maintaining oxygen diffusivity within a range relevant to oxygen‐sensing applications. Structure–property relationships were elucidated through small‐ and wide‐angle X‐ray scattering, revealing semi‐crystalline domains influenced by fluorine content and dithiol chain length. Barrier performance was rigorously evaluated via water vapor transmission rate and dynamic vapor sorption, showing reduced water uptake with increasing dithiol monomer length and crystallinity. In conclusion, this work introduces a PFAS‐free alternative to conventional barrier materials and establishes a tunable materials platform with potential relevance for biomedical devices and packaging systems requiring controlled oxygen permeability.

36 MATERIALS SCIENCE↗