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DOE OSTI2026

Accelerating Structure–Property Relationship Discovery with Multimodal Machine Learning and Self-Driving Microscopy

Microscopy combined with local spectroscopy is widely used to correlate nanoscale structure with functional properties in materials, but conventional measurements rely heavily on human-selected sampling locations and predefined targets, limiting data set diversity and the potential for discovery. Here, we present a framework that integrates autonomous microscopy with dual-novelty deep kernel learning (DN-DKL) for adaptive data acquisition and a dual variational autoencoder (VAE) for representation learning. DN-DKL actively guides the microscopy toward structurally and spectroscopically novel regions, enabling efficient collection of large spectral data sets. Dual-VAE embeds local structures and spectroscopic responses into a shared latent manifold that serves as a structure–property relationship map. We applied this framework for the investigation of halide perovskite films by using conductive atomic force microscopy. The results reveal distinct hysteresis behaviors that are linked to specific nanoscale structural motifs, including grain boundary junction points that show hysteresis under different bias conditions and asymmetric grain boundaries that suppress the charge transport. This framework establishes a general strategy that leverages the complementary strengths of self-driving microscopy, machine learning, and human expertise to accelerate scientific discovery in functional materials.

atomic force microscopy↗

DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Think before you throw! An analysis of behavioral interventions targeting PET bottle recycling in the United States

The United States generates 42 Mt of plastic waste each year and is one of the biggest contributors to ocean plastic waste. Consequently, plastic has become synonymous with the linear economy, and many scholars are studying and proposing circular economy solutions to mitigate plastic pollution. Recycling has received much attention from both social sciences and engineering as a circular economy strategy, but no study has yet quantified how behavioral interventions could asymmetrically affect different populations. Here, this study combines agent-based modeling, material flow analysis, system dynamics, and life cycle assessment to assess the effect of four behavioral interventions on the collection rates of polyethylene terephthalate bottle waste, displaced virgin plastic manufacturing, and avoided greenhouse gas (GHG) emissions. Results show that, while behavioral interventions would require about 300–900 GJ of additional energy at end-of-life due to improved collection rates, they would avoid about 500–700 thousand metric tons of GHG emissions. Results also illustrate the importance of habits in disposal behaviors and show that different forms of interventions can be better adapted to particular social contexts than others. While the circular economy and its application to plastic waste should certainly not be restricted to recycling, this study demonstrates that improved collection rates and recycling technologies can contribute to reducing the amount of plastic waste polluting our oceans.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1989

The evolution of low ionization QSO absorption systems

A CCD spectroscopic survey of Mg II and Mg I absorption lines in a C IV selected sample of 35 metal systems, observed toward 12 QSOs between z = 1.1 and z = 2.1, is reported. Six Mg I and 10 Mg II absorption lines are detected in 33 C IV clouds, and some peculiarities are noted. The complex or asymmetric line profiles reveal that multiple components are present and that variations in the C IV/Mg II and Mg II/Mg I ratio may occur often from one component to another with a velocity separation less than the velocity resolution of about 100 km/s. Comparison with the Mg II absorption-line statistics at z-bar = 0.5 implies that, at z-bar = 1.6, there are more strong absorbers per unit z with W(2796) greater than 0.6 A and fewer weak absorbers. The evolutionary parameter gamma appears to depend on W(min): its value drops as W(min) is reduced and is negative at W(min) = 0.15 A. This suggests a different redshift evolution for the population of weak and strong Mg II absorbers.

Caulet, Adeline↗

DOE OSTI2025

Symmetric-asymmetric collision comparison: Disentangling nuclear structure and subnucleonic structure effects for small system flow

Previous flow measurements in small collision systems were mostly based on highly asymmetric collisions (p+Pb, p+Au, d+Au, 3 He+Au), where both nuclear structure and subnucleonic fluctuations are important. Comparing these asymmetric systems with the newly available symmetric 16 O+ 16 O collisions at RHIC and LHC provides a unique opportunity to disentangle these two contributions. Using Glauber models incorporating both nucleon and quark-level substructure, we analyze multiplicity distributions and initial-state estimators: eccentricities ε n for anisotropic flow ν n and inverse transverse size d ⟂ for radial flow. We find that subnucleonic fluctuations impact O+O collisions differently from asymmetric systems, creating specific patterns in flow observables that enable disentangling the competing contributions. Such experimental comparisons will reduce uncertainties in the initial conditions and improve our understanding of the properties of the QGP-like medium produced in small systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

An AMUSING look at the host of the periodic nuclear transient ASASSN-14ko reveals a second AGN

ABSTRACT We present Multi-Unit Spectroscopic Explorer (MUSE) integral-field spectroscopy of ESO 253−G003, which hosts a known active galactic nucleus (AGN) and the periodic nuclear transient ASASSN-14ko, observed as part of the All-weather MUse Supernova Integral-field of Nearby Galaxies survey. The MUSE observations reveal that the inner region hosts two AGN separated by $1.4\pm 0.1~\rm {kpc}$ (≈1${_{.}^{\prime\prime}}$7). The brighter nucleus has asymmetric broad permitted emission-line profiles and is associated with the archival AGN designation. The fainter nucleus does not have a broad emission-line component but exhibits other AGN characteristics, including $\hbox{$v_{\rm {FWHM}}$} \approx 700~\hbox{km~s$^{-1}$}$ forbidden line emission, $\rm{\log _{10}(\rm{[O\,\small {III}]}/\rm{H\beta})} \approx 1.1$, and high-excitation potential emission lines, such as [Fe vii] λ6086 and He ii λ4686. The host galaxy exhibits a disturbed morphology with large kpc-scale tidal features, potential outflows from both nuclei, and a likely superbubble. A circular relativistic disc model cannot reproduce the asymmetric broad emission-line profiles in the brighter nucleus, but two non-axisymmetric disc models provide good fits to the broad emission-line profiles: an elliptical disc model and a circular disc + spiral arm model. Implications for the periodic nuclear transient ASASSN-14ko are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Strong gradient neoclassical transport in the plateau regime

Strong gradient regions in tokamaks such as the pedestal or internal transport barriers are regions of reduced turbulence where neoclassical transport can play a dominant role. In pedestals, gradient lengths comparable to the ion poloidal gyroradius have been measured. Standard neoclassical theory can miss important strong gradient effects in these regions because it assumes that the gradient length scales of density, temperature and potential are larger than the ion poloidal gyroradius. We extend plateau regime neoclassical theory into regions of gradients of the order of the ion poloidal gyroradius to capture strong gradient effects on transport processes in the pedestal and internal transport barriers. The fundamental idea behind our new framework is to keep a scale separation between the orbit widths and the gradient length scales by performing a large aspect ratio expansion. In the plateau regime, strong gradients cause poloidal variation that is in–out as well as up–down asymmetric. We study two different test cases assuming either radial force balance or the absence of turbulence and show that strong gradient effects can enhance or reduce standard neoclassical theory predictions in the plateau regime in strong gradient regions.

fusion plasma↗

DOE OSTI2025

Charge-exchange losses of beam ions in MAST Upgrade: experiments and modelling

Dedicated experiments were performed on MAST Upgrade to study beam-ion losses caused by charge exchange (CX) with edge neutrals. The fuelling was switched from the high-field side to the low-field side mid-discharge. Direct measurements suggest a strong increase in the neutral density around the plasma and a decrease in the beam-ion density, which is qualitatively explained by CX losses. Measurements by a resistive bolometer have suggested particle bombardment during neutral beam injection, providing a unique opportunity to separate CX from other loss mechanisms. To verify and quantify CX losses, the orbit-following code ASCOT, which accounts both for CX neutralization and reionization, was used to simulate beam-particle power loads on the bolometer. Simulations reproduce measured bolometer power loads during high-field-side fuelling, verifying CX losses of approximately 10% of the off-axis beam power. Toroidally symmetric simulations overestimate power loads on the bolometer during low-field-side fuelling, which is explained by toroidal asymmetry in the neutral density distribution, as is demonstrated by toroidally asymmetric simulations. Results suggest significantly higher CX losses during low-field-side fuelling, up to about 50% of off-axis beam power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1994

Highly ionized gas absorption in the disk and halo toward HD 167756 at 3.5 kilometers per second resolution

High-resolution spectra of interstellar Si IV, C IV, and N V absorption lines along the 4 kpc path to the inner Galaxy star HD 167756 at z = -0.85 kpc are presented. The spectra were obtained with the echelle mode of Goddard High Resolution Spectrograph (GHRS) aboard the Hubble Space Telescope (HST) and have signal-to-noise ratios ranging from 23 to 38. The high resolution of the measurements full width at half maximum (FWHM = 3.5 km/s) results in fully resolved line profiles for the highly ionized gas absorption. The measurements provide information on the column density per unit velocity, N(v), as a function of velocity for Si IV, C IV, and N V. The C IV and N V profiles extend from -70 to +70 km/s, while the Si IV profiles extend from -40 to +70 km/s. The integrated logarithmic column densities are long N(Si IV) = 13.09 +/- 0.02, log N(C IV) = 13.83 +/- 0.02, and log N(N V) = 13.56 +/- 0.03. The N V profile is broad, asymmetric, and featureless, while the Si IV profile contains narrow absorption components near V(sub LSR) = -19, 0, +20, and +52 km/s with Doppler spread parameters, b about = 10-12 km/s. The C IV profile contains both broad and narrow structure. The high ion feature near +52 km/s is also detected in the low-ionization lines of Ca II, O I, Si II, and Fe II. The other narrow Si IV and C IV components occur within several km/s of components seen in low-ionization species. The sight line contains at least two types of highly ionized gas. One type gives rise to a broad N V profile, and the other results in the more structured Si IV profile. The C IV profile contains contributions from both types of highly ionized gas. The broad but asymmetric N V profile is well represented by a large Galactic scale height gas which is participating in Galactic rotation and has a combination of thermal and turbulent broadening with b(sub tot) about = 42 km/s. The C IV to N V abundance ratio of 1.0 +/- 0.3 for the gas implies T about 1.6 x 10(exp 5) K or about 8 x 10(exp 5) K if the gas is in collisional ionization equilibrium and has a solar carbon to nitrogen abundance ratio. This absorption may be associated with cooling hot gas situated in Galactic shells and supershells along the sight line. The gas producing the narrow Si IV and C IV absorption components has line widths that are compatible with origins in conductive interfaces between the warm and hot interstellar medium. Kinematic flows associated with the photoionized edges of clouds might also produce Si IV and C IV lines with Doppler spread parameters similar to those observed, but the C IV to Si IV ratio in this gas is 3.5, which leads us to favor the conductive interface interpretation.

Savage, Blair D.↗

DOE OSTI2025

Uranium particle age dating, aggregation, and model age best estimators

We present important aspects of uranium particle age dating by Large-Geometry Secondary Ion Mass Spectrometry (LG-SIMS) that can introduce bias and increase model age uncertainties, especially for small, young, and/or low-enriched particles. This metrology is important for applications related to International Nuclear Safeguards. We explore influential factors related to model age estimation, including the effects of evolving surface chemistry on inter-element measurements of particles (e.g., Th and U), detector background, and aggregation methods using simulated and actual particle samples. We introduce a new model age estimator, called “mid68”, that supplements 95% confidence intervals, providing a “best estimate” and uncertainty about the most likely age. The mid68 estimator can be calculated using the Feldman and Cousins method or Bayesian methods and provides a value with a symmetric uncertainty that can be used for calculations and approximate aggregation of processed model age values when the raw data and correction factors are not available. For particles yielding low 230 Th counts amidst nonzero detector background, their underlying model age probability distributions are asymmetric, so the mid68 estimator provides additional robust information regarding the underlying model age likelihood. This study provides a comprehensive and timely examination of critical aspects of uranium particle age dating as more laboratories establish particle chronometry capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Fast calculation of diffraction patterns from an ensemble of aligned molecules

We report an algorithm to calculate electron diffraction patterns for molecules with anisotropic angular distribution, which is significantly faster than existing methods. The algorithm uses a transform to convert the molecular orientation distribution, which is a function of three Euler angles, to the atom-pair distribution functions which depend on the polar and azimuthal angles. The diffraction signal can then be calculated from the atom-pair distributions. We demonstrate the computation method numerically by calculating electron diffraction patterns for a symmetric top molecule (trifluoroiodomethane) and an asymmetric top molecule (formaldehyde) and show that it reduces the calculation time by approximately two orders of magnitude compared to the standard brute-force method. Here, the method can also be applied to the calculation of x-ray diffraction patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Decay of the proton-unbound superradiant state in 13 N

Here, the 12 C ( 3 He, 𝑑)⁢ 13 N* reaction is studied in an experiment with a high-resolution magnetic spectrograph, in coincidence with protons detected in silicon detectors near the target. This allows for the observation of angular correlation patterns between the proton transfer and proton decays from populated unbound resonances. A formalism describing the spin polarization of direct reactions is developed to analyze these correlations, and is verified on the known directionally asymmetric decay distributions arising from parity mixing in the 13 N ⁡($\frac{3}{2}$ − , $\frac{5}{2}$ + ) doublet. The same formalism is used to study the decays from the continuum-aligned, broad 3/2 + resonance at 7.9 MeV excitation energy, which arises from superradiant coupling. The observed asymmetric angular correlation patterns are approximately reproduced by adding an “artificial” 3/2 − resonance with strength equal to that of the reaction formalism. This parity-mixing approach serves as a first approximation to a more advanced reaction model of rapid reaction and decay sequences.

13N↗

NASA NTRS1990

Velocity and pressure fields associated with near-wall turbulence structures

Computer generated databases containing velocity and pressure fields in three-dimensional space at a sequence of time-steps, were used for the investigation of near-wall turbulence structures, their space-time evolution, and their associated pressure fields. The main body of the results were obtained from simulation data for turbulent channel flow at a Reynolds number of 180 (based on half-channel height and friction velocity) with a grid of 128 x 129 x and 128 points. The flow was followed over a total time of 141 viscous time units. Spanwise centering of the detected structures was found to be essential in order to obtain a correct magnitude of the associated Reynolds stress contribution. A positive wall-pressure peak is found immediately beneath the center of the structure. The maximum amplitude of the pressure pattern was, however, found in the buffer region at the center of the shear-layer. It was also found that these flow structures often reach a maximum strength in connection with an asymmetric spanwise motion, which motivated the construction of a conditional sampling scheme that preserved this asymmetry.

Johansson, Arne V.↗

NASA NTRS1995

Load transfer in the stiffener-to-skin joints of a pressurized fuselage

Structural analyses are developed to determine the linear elastic and the geometrically nonlinear elastic response of an internally pressurized, orthogonally stiffened, composite material cylindrical shell. The configuration is a long circular cylindrical shell stiffened on the inside by a regular arrangement of identical stringers and identical rings. Periodicity permits the analysis of a unit cell model consisting of a portion of the shell wall centered over one stringer-ring joint. The stringer-ring-shell joint is modeled in an idealized manner; the stiffeners are mathematically permitted to pass through one another without contact, but do interact indirectly through their mutual contact with the shell at the joint. Discrete beams models of the stiffeners include a stringer with a symmetrical cross section and a ring with either a symmetrical or an asymmetrical open section. Mathematical formulations presented for the linear response include the effect of transverse shear deformations and the effect of warping of the ring's cross section due to torsion. These effects are important when the ring has an asymmetrical cross section because the loss of symmetry in the problem results in torsion and out-of-plane bending of the ring, and a concomitant rotation of the joint at the stiffener intersection about the circumferential axis. Data from a composite material crown panel typical of a large transport fuselage structure are used for two numerical examples. Although the inclusion of geometric nonlinearity reduces the 'pillowing' of the shell, it is found that bending is localized to a narrow region near the stiffener. Including warping deformation of the ring into the analysis changes the sense of the joint rotation. Transverse shear deformation models result in increased joint flexibility.

Johnson, Eric R.↗

DOE OSTI2026

A 1-km photonic link connecting superconducting circuits in two dilution refrigerators

Superconducting quantum processors are a leading platform for implementing practical quantum computation algorithms. Although superconducting quantum processors with hundreds of qubits have been demonstrated, their further scale-up is constrained by the physical size and cooling power of dilution refrigerators. This constraint can be overcome by constructing a quantum network to interconnect qubits hosted in different refrigerators, which requires microwave-to-optical transducers to enable low-loss signal transmission over long distances. Although various designs and demonstrations have achieved high-efficiency and low-added-noise transducers, a coherent photonic link between separate refrigerators has not yet been realized. Here, in this work, we experimentally demonstrate coherent signal transfer between two superconducting circuits housed in separate dilution refrigerators, enabled by a pair of frequency-matched aluminium nitride electro-optic transducers connected via a 1-km telecom optical fibre. The optical frequency matching between two transducers is realized by an asymmetric photonic molecule design, and an overall 80 dB improvement in transduction efficiency over commercial electro-optic modulators is achieved, paving the way towards a fully quantum-enabled link. This work provides critical design guidelines for scalable superconducting quantum networks interconnected by photonic links.

nonlinear optics↗

DOE OSTI2025

Field Test Report Neutron Scintillator Array Dry Storage Cask Scanner FY2024

During two weeks of Field Testing at the Idaho National Laboratory INTEC Cask Farm in July and August 2024, the LLNL Dry Storage Cask Scanner Array was lifted on top of an MC-10 dry storage fuel cask and operated to acquire neutron and gamma-ray data from the 24 fuel bundle positions. Neutron and gamma-ray data acquisition scans across the top of the cask of varying dwell times were performed July 15-18, 2024 and August 19-22, 2024 to evaluate the ability of the scanner data to reveal asymmetries in the fuel positions that reflect asymmetries in the MC-10 cask fuel bundle loading. The MC-10 cask 24 position fuel bundle loading at the INTEC Cask Farm is well documented, including the locations of six empty fuel bundle positions. This loading presents an opportunity to test the ability of the scanner system to detect diversion of spent fuel bundles as well as to validate the MC-10 cask MCNP modeling. The cask scanner array consists of six Stilbene crystal scintillator detectors and a linear actuator frame that moves the six detectors across the MC-10 dry storage cask to obtain data above each of the 24 fuel bundle positions. The detectors are connected to a pulse-shape discrimination data acquisition system capable of generating separate neutron and gamma-ray spectra for each detector and for each scan position. From the prior single detector Field Test in 2021 and iteration with MCNP modeling, the neutron and gamma-ray data were analyzed in multiple energy regions to identify an analysis method that would provide the strongest and most consistent signature of the asymmetric MC-10 cask fuel loading1 . From both the 2021 Field Test and the current Field Test results, the neutron capture gamma-ray count rate around 2.2 MeV provides the strongest signature of the asymmetric MC-10 cask fuel loading and has qualitative agreement with MCNP calculations. Counting all gamma-rays produces a similar signature. Neutrons emerging from the cask top are moderated and captured by the hydrogen in the polyethylene moderator and scintillator detector, producing a 2.2 MeV gamma ray which is seen in the scintillator gamma-ray spectrum. The count rate in the 2.2 MeV gamma-ray region is ~50 c/s, which is ~1000x higher than the ~0.05 n/s rate in the > 4MeV neutron region, and ~50x greater than the ~1 n/s rate in the neutrons > 500 keV region. Analysis of the 2.2 MeV neutron-capture Compton-scattered gamma-rays produces a statistically significant signature of the INTEC Cask Farm MC-10 asymmetric fuel loading. MCNP simulations indicate that the average neutron energy spectrum offers the potential to detect a large asymmetry from several missing bundles as well as individual missing fuel bundles. Testing this feature will require measurements on a cask with single missing elements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1963

Heat Transfer in Annular Passages - Hydrodynamically Developed Turbulent Flow with Arbitrarily Prescribed Heat Flux

The problem of turbulent flow heat transfer in a concentric circular tube annulus with fully developed velocity profile and constant heat rate per unit of length is considered. Experimentally obtained solutions are presented for the thermal entry length for a fluid with P(sub r) = 0·7. Asymptotic solutions (fully developed velocity and temperature profiles) are developed for a wide range of radius ratio, Reynolds number, and Prandtl number. The solutions are based on empirical velocity and eddy diffusivity profiles, and the validity of the solutions is demonstrated experimentally for P(sub r) = 0·7. A superposition method is demonstrated for solving the problem of asymmetric heating from the two surfaces of an annulus, and experimental data on asymmetric heating are presented which are in excellent agreement with the analysis. This paper is the third in a series (1, 2) culminating a four year study of heat transfer in annular passages.

Kays, W. M.↗

NASA NTRS1982

Bubble domain technology for spacecraft onboard memory

Bubble device technologies for spacecraft onboard memory offer improved reliability and memory functional characteristics. Recent advances include Permalloy gap devices (commercially available) whose improved performance and higher density are attributable to an asymmetric chevron pattern. Secondly, an order of magnitude increase in density at less power than the Permalloy technology is possible with the ion implant technology. A third technology, the self-structured current access system, offers another order of magnitude improvement in density and data rate, and is being studied. Capacity estimates for Permalloy gap, ion implant, and self-structured current access systems are, respectively, 10 to the 8th, 10 to the 9th, and 10 to the 10th bits, and power per unit data rate efficiencies are 140, 60, and 2 W/Mbps. A flexible modular organization system, compatible with all of these device technologies, is analyzed, and, as the system is contained in a bubble, relatively simple retrofitting is foreseen.

Hayes, P. J.↗