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DOE OSTI2026

Tunable Conversion of Poly(Acrylic Acid) to Vinyl Methyl Ether Copolymers via Electrochemical Decarboxylation

Recognizing the potential of polymer-to-polymer transformations for plastics valorization, a new electrochemical strategy for the decarboxylative functionalization of polyacrylates has been developed. In contrast to most electrochemical approaches to plastic waste valorization that use small-molecule mediators or only form deconstruction products, this report describes one of the first direct electrochemical redox upconversions of a commodity polymer and involves activation of poly(acrylic acid), a material commonly found in disposable diapers and other personal hygiene products. Via electrochemical decarboxylation, poly(acrylic acid) is converted to methyl ether-containing copolymers. Although methods to prepare the 1:1 regularly alternating poly(vinyl methyl ether-alt-maleic anhydride) are known, routes to generate copolymers with variable levels of vinyl methyl ether and acrylate moieties are unknown, but such polymers may have utility in similar applications, such as dentifrices. Tunable conversions with up to 62 mol% vinyl methyl ether content were achieved via controlled-current electrolyses at >100 mA. This approach enables efficient access to copolymers with broad range of comonomer content from a common waste polymer starting material.

Dauzvardis, Fabian [University of Delaware, Newark↗

DOE OSTI2026

Semi-Dynamic Leach Testing of Densified Silicon-based Iodine Waste Forms

Iodine waste forms (IWF) require a conceptual corrosion release model (CCRM) to provide iodine (I) release rates for performance modeling nuclear waste disposal repositories. To develop a CCRM, an understanding of the corrosion mechanisms of the IWF are required along with data from consistent test methods to parameterize the model. The present study has advanced both areas by providing and assessing the corrosion resistance of IWF types based on their processing history in minor variations of semi-dynamic leach tests. The test included a series of semi-dynamic leach tests using monolithic IWFs in deionized water (leachant). Several experiments were conducted under alternate test conditions with changes to temperature, leachant replacement, leachant pH, leachant volume, masking, and surface finish to elucidate if varying these conditions impacted IWF corrosion behavior. Tests were conducted on two classes of IWFs: (1) I-bearing silver-mordenite (AgZ) materials processed by hot isostatic pressing (HIP) at different temperatures, pressures, sizes, and times; and (2) I-bearing silver-functionalized silica aerogels (SFA) processed by either HIP or spark plasma sintering (SPS). The corrosion susceptibility of AgZ samples was influenced by HIP temperature and pressure. The SPS SFAs retained I far better than HIP SFAs. Additional findings in this study include: (1) The iodine dissolution rate decreased with decreasing temperature, (2) a common ion effect may occur and slow dissolution of the host phase if the leachant is not regularly replaced, (3) pH controls the dissolution rate, and (4) the iodine dissolution rate slows with extended test time (up to 224 days). Based on this work, these parameters should thus be represented when developing a CCRM.

corrosion↗

DOE OSTI2025

Galaxy cluster matter profiles - I. Self-similarity, mass calibration, and observable-mass relation validation employing cluster mass posteriors

We present a study of the weak lensing inferred matter profiles ΔΣ(R) of 698 South Pole Telescope (SPT) thermal Sunyaev-Zel’dovich effect (tSZE) selected and MCMF optically confirmed galaxy clusters in the redshift range 0.25 < z < 0.94 that have associated weak gravitational lensing shear profiles from the Dark Energy Survey (DES). Rescaling these profiles to account for the mass dependent size and the redshift dependent density produces average rescaled matter profiles ΔΣ(R/R200c)/(ρcritR200c) with a lower dispersion than the unscaled ΔΣ(R) versions, indicating a significant degree of self-similarity. Galaxy clusters from hydrodynamical simulations also exhibit matter profiles that suggest a high degree of self-similarity, with RMS variation among the average rescaled matter profiles with redshift and mass falling by a factor of approximately six and 23, respectively, compared to the unscaled average matter profiles. We employed this regularity in a new Bayesian method for weak lensing mass calibration that employs the so-called cluster mass posterior P(M200|ζ̂, λ̂, z), which describes the individual cluster masses given their tSZE (ζ̂) and optical (λ̂, z) observables. This method enables simultaneous constraints on richness λ-mass and tSZE detection significance ζ-mass relations using average rescaled cluster matter profiles. We validated the method using realistic mock datasets and present observable-mass relation constraints for the SPT×DES sample, where we constrained the amplitude, mass trend, redshift trend, and intrinsic scatter. Our observable-mass relation results are in agreement with the mass calibration derived from the recent cosmological analysis of the SPT×DES data based on a cluster-by-cluster lensing calibration. Our new mass calibration technique offers a higher efficiency when compared to the single cluster calibration technique. We present new validation tests of the observable-mass relation that indicate the underlying power-law form and scatter are adequate to describe the real cluster sample but that also suggest a redshift variation in the intrinsic scatter of the λ-mass relation may offer a better description. In addition, the average rescaled matter profiles offer high signal-to-noise ratio (S/N) constraints on the shape of real cluster matter profiles, which are in good agreement with available hydrodynamical ΛCDM simulations. This high S/N profile contains information about baryon feedback, the collisional nature of dark matter, and potential deviations from general relativity.Key words: gravitational lensing: weak / galaxies: clusters: general / large-scale structure of Universe

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Quantification of Dynamic Scattering Effects in Molecular Crystals using Large Angle Rocking Beam Electron Diffraction

Electron crystallography provides a pathway to solve structure of small crystals (< 1um) in size, and thus overcomes difficult synthesis constraints involved in growing large crystals. Generally, electron diffraction data is collected in the form of integrated intensity using continuous rotation or by precession. The measured intensities in 3D are utilized for structure solution. Using this approach, structure solution of difficult crystals, such as small crystals of zeolites, metal-organic frameworks, molecular crystals, and proteins , can be solved by electron diffraction. However, electron structure solutions are regularly reported with higher Rvalues than x-ray or neutron diffraction. While similar structures are found despite the high R-values, the differences in the measure intensity and theory calculated intensity limit information that can be extracted by electron diffraction. Previous work demonstrated that including multiple-scattering effects significantly reduce the R-values . Thus, it is critical to be able to quantify the dynamical diffraction effects in molecular crystals.

Crystallography↗

DOE OSTI2024

The ATLAS experiment software on ARM

With an increased dataset obtained during the Run 3 of the LHC at CERN and the even larger expected increase of the dataset by more than one order of magnitude for the HL-LHC, the ATLAS experiment is reaching the limits of the current data processing model in terms of traditional CPU resources based on x86_64 architectures and an extensive program for software upgrades towards the HL-LHC has been set up. The ARM architecture is becoming a competitive and energy efficient alternative. Some surveys indicate its increased presence in HPCs and commercial clouds, and some WLCG sites have expressed their interest. Chip makers are also developing their next generation solutions on ARM architectures, sometimes combining ARM and GPU processors in the same chip. Consequently it is important that the ATLAS software embraces the change and is able to successfully exploit this architecture. We report on the successful porting to ARM of the Athena software framework, which is used by ATLAS for both online and offline computing operations. Furthermore we report on the successful validation of simulation workflows running on ARM resources. For this we have set up an ATLAS Grid site using ARM compatible middleware and containers on Amazon Web Services (AWS) ARM resources. The ARM version of Athena is fully integrated in the regular software build system and distributed in the same way as other software releases. In addition, the workflows have been integrated into the HEPscore benchmark suite which is the planned WLCG wide replacement of the HepSpec06 benchmark used for Grid site pledges. In the overall porting process we have used resources on AWS, Google Cloud Platform (GCP) and CERN. A performance comparison of different architectures and resources will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Automatic Lane-Level Road Network Extraction from Aerial Imagery for Transportation Digital Twins

Accurate road networks are essential for credible traffic microsimulation and transportation digital twins, yet high-definition maps are often difficult to obtain due to limited availability, high cost, or proprietary restrictions. Some build networks from crowdsourced data, such as OpenStreetMap, but these sources often contain geometric and semantic inconsistencies. Others create networks manually, a process that is labor-intensive and difficult to scale. To address these limitations, this work presents an end-to-end pipeline that automatically extracts georeferenced, lane-level road networks from publicly available high-resolution satellite imagery and converts them into simulation-ready assets. The developed end-to-end pipeline has three primary modules: (1) A computer-vision-based module first detects directed lane geometries and intersection layouts. (2) A heuristic-based topology construction module then identifies approach and exit legs and establishes conflict-free lane-to-lane connections. (3) Finally, an automatic simulation-building module converts the extracted network into standard formats, e.g., OpenDRIVE, and generates routable SUMO networks. The framework supports both complete network construction from scratch and local-scale refinement of existing networks through lane-count correction, transition recovery, and geometric regularization. The proposed pipeline provides a practical pathway to generate traffic simulation networks from satellite imagery, significantly reducing manual reconstruction effort and enabling scalable, continuously updated transportation digital twins.

Guo, Hetian [University of Georgia, Athens] (ORCID↗

DOE OSTI2025

X-Ray Microtomography Measurements of Coevolving Particle Size and Shape

This study measures simultaneous changes in particle size and shape during grain crushing and proposes quantitative metrics to track their coevolving statistical distribution. Idealized granular materials with widely different initial particle shapes (i.e., spheres, quasi-ellipsoids, plates, and rods) are compressed oedometrically at vertical stress levels sufficient to induce particle breakage. X-ray microtomography and digital image analysis are then used to track changes in particle-scale characteristics. The observations indicate that more irregular particles tend to exhibit a higher degree of breakage compared to more spherical grains subjected to an equivalent stress level. Despite these differences, the measurements also indicate that all the tested particle sets approach a common attractor (expressed in terms of aspect ratio, flatness, and elongation), regardless of their initial morphology. A new shape evolution index is proposed to quantify such trends. With this new metric, it is shown that in all the tested materials, the particle shape evolves faster than size, especially for the more regular morphologies, thus implying that the shape tends to reach its attractor point before the grading reaches its ultimate particle size distribution. Furthermore, this finding underpins an ultimate stage of crushing-driven compression that occurs with particle size reduction but minimal shape changes (i.e., self-replicating shapes due to fractures).

Oedometric compression↗

DOE OSTI2024

Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods

A relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas–Kroll–Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods, including spin–orbit coupling in the Molcas/OpenMolcas package. This implementation is applied to calculate relativistic hyperfine coupling (HFC) parameters for atomic systems and diatomic radicals with valence s or d orbitals by systematically varying active space size in the restricted active space self-consistent field formalism with restricted active space state interaction for spin–orbit coupling. The DKH relativistic treatment of the hyperfine interaction reduces the Fermi contact contribution to the HFC due to the presence of kinetic factors that regularize the singularity of the Dirac delta function in the nonrelativistic Fermi contact operator. This effect is more prominent for heavier nuclei. As the active space size increases, the relativistic correction of the Fermi contact contribution converges well to the experimental data for light and moderately heavy nuclei. The relativistic correction, however, does not significantly affect the spin-dipole contribution to the hyperfine interaction. In addition to the atomic and molecular systems, the implementation is applied to calculate the relativistic HFC parameters for large trivalent and divalent Tb-based single-molecule magnets (SMMs), such as Tb(III)Pc2 and Tb(II)(CpiPr5)2 without ligand truncation using well-converged basis sets. In particular, for the divalent SMM, which has an unpaired valence 6s/5d hybrid orbital, the relativistic treatment of HFC is crucial for a proper description of the Fermi contact contribution. Even with the relativistic hyperfine Hamiltonian, the divalent SMM is shown to exhibit strong tunability of HFC via an external electric field (i.e., strong hyperfine Stark effect).

Chemistry↗

DOE OSTI2024

Direct numerical simulation of open-channel flow over a heterogeneous particle bed at low relative submergence

In this article, this study investigates turbulent open-channel flows over beds of irregularly arranged particles, using direct numerical simulations at a friction Reynolds number of Re T = 300⁠. Two distinct cases are examined: a polydisperse bed (P800) composed of multiple layers of randomly distributed spheres of varying sizes, and a monodisperse bed (M1015) formed by a random distribution of uniform sized spheres, with a bottommost single layer of varied-sized particles to introduce realistic randomness. Our investigation unveils a rich network of low- and high-speed streaks within the flow field, exhibiting distinctive behaviors in different bed configurations. The P800 case presents a poorly organized flow pattern induced by the varied particle sizes and arrangements, while the M1015 case shows a more regular flow pattern, marked by larger streaks. We also observe that total wall shear stress is substantially influenced by surface roughness-induced drag, extending beyond the effects documented in existing studies of open-channel flows. The present study reveals intricate secondary flow patterns over irregular particle beds. Large-scale circulations are discerned around particle crests in the P800 case and localized circulations with increased turbulence in the M1015 case. Furthermore, analysis of Reynolds stress tensor components indicates that roughness disrupts coherent turbulent eddies, consequently mitigating peak stress. We quantify correlations between drag force and local fluid velocity fluctuations. Notably, a larger deviation in drag is observed in the P800 case compared to M1015, accentuating the influence of particle size and distribution on fluid–particle interactions.

42 ENGINEERING↗

DOE OSTI2024

Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method

In this paper, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our study focuses on the computation of nonlinear signals based on the time dependent dipole response induced by linearly polarized laser pulses interacting with nanoparticles. We systematically explore the influence of various laser parameters, including pump intensity, duration, frequency, and polarization directions, on harmonic generation. We demonstrate all the results using Au nanorod dimer systems arranged in end-to-end configurations, and disrupting the spatial symmetry of regular single nanorod systems is crucial for second-harmonic generation processes. Furthermore, we study the impact of nanorod lengths, which lead to variable plasmon energies, on harmonic generation, and estimates of polarizabilities and hyper-polarizabilities are provided.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Interpolation of compound semiconductor alloy parameters from those of their constituents

Several methods have been proposed for interpolation of the value of physical parameters of quaternary alloys from those of their constituent ternary and binary sub-alloys. These expressions agree when non-linear bowing terms are not required; they differ in how the bowing terms of the bounding ternaries should be utilized. Common interpolation expressions for quaternaries can be generalized into two groups: (1) those that use a linear interpolation of the nearest ternary parameter values and (2) those that interpolate over binary values with a bowing term derived from the bounding ternaries. The second group of methods is equivalent to a polynomial expansion over the alloy’s interpolation space. For compound semiconductor alloys, the geometry of the composition space is the direct sum of the group-III and group-V mixture sub-spaces. The mixture sub-spaces are best described using barycentric coordinates on a regular simplex. A general polynomial expansion of the value of an alloy parameter using barycentric coordinates for the group-III and group-V simplex spaces is described along with an algorithm to generate interpolation expressions for alloys with arbitrary numbers of elements, including quinary and senary alloys. It is shown that a polynomial expansion produces values in closer agreement with the direct gap of quaternaries lattice-matched to common substrates than do approaches using an interpolation of the ternary values, despite a prominent recommendation to the contrary. Finally, a quaternary correction term is described that improves the predicted direct bandgap energies of GaInAsSb for compositions near those lattice matched to InP, InAs, and GaSb.

Olesberg, Jonathon T. [Sandia National Laboratorie↗

DOE OSTI2025

Analysis methodology of coherent oscillations in time- and angle-resolved photoemission spectroscopy

Oscillatory signals from coherently excited phonons are regularly observed in ultrafast pump–probe experiments on condensed matter samples. Electron–phonon coupling implies that coherent phonons also modulate the electronic band structure. These oscillations can be probed with energy and momentum resolution using time- and angle-resolved photoemission spectroscopy (trARPES), which reveals the orbital dependence of the electron–phonon coupling for a specific phonon mode. However, a comprehensive analysis remains challenging when multiple coherent phonon modes couple to multiple electronic bands. Complex spectral line shapes due to strong correlations in quantum materials add to this challenge. In this work, we examine how the frequency domain representation of trARPES data facilitates a quantitative analysis of coherent oscillations of the electronic bands. Here, we investigate the frequency domain representation of the photoemission intensity and the first moment of the energy distribution curves. Both quantities provide complementary information and are able to distinguish oscillations of binding energy, linewidth, and intensity. We analyze a representative trARPES dataset of the transition metal dichalcogenide WTe 2 and construct composite spectra, which intuitively illustrate how much each electronic band is affected by a specific phonon mode. We also show how a linearly chirped probe pulse can generate extrinsic artifacts that are distinct from the intrinsic coherent phonon signal.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Molecular aspect ratio effect on axial thermal transport in solution-spun carbon nanotube fibers

Neat, densely packed, and highly aligned carbon nanotube fibers (CNTFs) have appealing room-temperature axial thermal conductivity (⁠k⁠) and thermal diffusivity (⁠α⁠) for applications in lightweight heat spreading, flexible thermal connections, and thermoelectric active cooling. Although CNTFs are regularly produced from different input carbon nanotubes (CNTs), prior work has not quantified how the CNT molecular aspect ratio r (i.e., molecular length-to-diameter ratio) influences k and in well-aligned, packed CNTFs. Here, we perform self-heated steady-state and three-omega thermal measurements at room temperature on CNTF suspended in vacuum. Our results show that k increases from 150 to 380 W / mK for viscosity-averaged molecular aspect ratios increasing from r = 960 to 5600 and nanotube diameters of ~2 nm, which we attribute to the effects of thermal resistances between CNT bundles. CNTFs made with varying volume fraction Φ of constituent high-r and low-r CNT have properties that fall within or below the typical macroscopic rule-of-mixtures bounds. The thermal diffusivity α scales with k, leading to a sample-averaged volumetric heat capacity of 1.5 ± 0.3 MJ / m 3 K⁠. This work's findings that fibers made from longer CNT have larger k and α at room temperature motivate further investigation into thermal transport in solution-spun CNTF.

42 ENGINEERING↗

DOE OSTI2025

An implementation of a high-order generalized finite difference method for solving the time-harmonic cold plasma wave equation in toroidal geometry

A high-order physics-informed meshless finite difference numerical technique is introduced for solving the time-harmonic cold plasma wave equation in toroidal geometries, presenting a novel application of the generalized finite difference (GFD) method to plasma wave simulations. The algorithm employs an irregular distribution of computational points, with local point density informed by the shortest wavelength derived from the cold plasma dispersion relation. Numerical stability and robustness are addressed using regularization techniques. The algorithm, implemented for two spatial dimensions, solves for the wave electric field and is demonstrated to achieve convergence rates of $\mathcal{O}$($\mathcal{h}$ $\mathcal{P}$ )⁠. Verification tests reproduce plane wave solutions, and example simulations of ion cyclotron resonance heating and electron cyclotron resonance heating demonstrate its capability, approaching realistic tokamak plasma scenarios. This work contributes to laying a foundation for the GFD method to be used in more sophisticated, optimized, and physically realistic full-wave simulations in time-harmonic plasma wave research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Single-shot in-line x-ray phase-contrast imaging of void-shockwave interactions in fusion energy materials

Recent breakthroughs in nuclear fusion, specifically the report of reactions exceeding scientific breakeven at the National Ignition Facility (NIF), highlight the potential of inertial fusion energy (IFE) as a sustainable and virtually limitless energy source. However, further progress in IFE requires characterization of defects in ablator materials and how they affect fuel capsule compression. Voids within the ablator can degrade energy yield, but their impact on the density distribution has primarily been studied through simulations, with limited high-resolution experimental validation. To address this, we used the x-ray free-electron laser (XFEL) at the matter in extreme conditions (MECs) instrument at the Linac coherent light source (LCLS) to capture 2D x-ray phase-contrast (XPC) images of a void-bearing sample with a composition similar to inertial confinement fusion (ICF) ablators. By driving a compressive shockwave through the sample using MEC's long-pulse laser system, we analyzed how voids influence shockwave propagation and density distribution during compression. To quantify this impact, we extracted phase information using two phase retrieval algorithms. First, we applied the contrast transfer function (CTF) method, paired with Tikhonov regularization and a fast optimization approach to generate an initial phase estimate. We then refined the result using a projected gradient descent (PGD) method that works directly with the sample's refractive index. Comparing these results with radiation adaptive grid Eulerian (xRAGE) radiation hydrodynamic simulations enables identification of model validation needs or improvements. By calculating phase maps in situ, it becomes possible to reconstruct areal density maps, improving understanding of laser-capsule interactions and advancing IFE research.

Hodge, D. S. [Colorado State Univ., Fort Collins, ↗

DOE OSTI2025

Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms

To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been defined as E ( 3 d n − 1 4 s 1 ) − E ( 3 d n − 2 4 s 2 ) . Theoretical concerns have been raised about this definition due to its evaluation of excited-state energies using ground-state DFAs. A more serious concern appears to be strong correlation in the 4s 2 configuration. Here, we define a ground-state measure of the sd energy imbalance, based on the errors of s- and d-electron second ionization energies of the 3d atoms, that effectively circumvents the aforementioned problems. We find an improved performance as we move from the local spin density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) to the regularized and restored Strongly Constrained and Appropriately Normed (r 2 SCAN) meta-GGA for first-row transition metal atoms. However, we find large (∼2 eV) ground-state sd energy imbalances when applying a Perdew–Zunger 1981 self-interaction correction. This is attributed to an “energy penalty” associated with the noded 3d orbitals. A local scaling of the self-interaction correction to LSDA results in a balance of s- and d-errors.

Science & Technology - Other Topics↗

DOE OSTI2025

Reply to Smith and Siegel: Most lithium hops in paddlewheel-claimed conductors occur without spatially and temporally correlated anion-group rotations

We appreciate the engagement from Smith and Siegel on the topic of the “paddlewheel effect” and are pleased to see alignment regarding the absence of a paddlewheel effect, in which large-angle anion-group rotations directly propel lithium hops. In our paper, we clearly state the ambiguity surrounding the term “paddlewheel” to describe lithium transport. We believe that science is not well served by this vague term or its regular redefinition which is why we distinguish three types of anion-group rotation events: large-angle rotations (n-fold rotation returning to a rotationally invariant configuration), librations (e.g., rotational vibrations), and static changes of orientation in response to the change of Li occupancy. Here, we directly evaluate the spatial and temporal correlation between such polyanion rotations and Li hops.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Experimental and theoretical evidence of universality in superfluid vortex reconnections

The minimum separation between reconnecting vortices in fluids and superfluids obeys a universal scaling law with respect to time. The prereconnection and the postreconnection prefactors of this scaling law are different, a property related to irreversibility and to energy transfer and dissipation mechanisms. In the present work, we determine the temperature dependence of these prefactors in superfluid helium from experiments and a numeric model which fully accounts for the coupled dynamics of the superfluid vortex lines and the thermal normal fluid component. At all temperatures, we observe a pre- and postreconnection asymmetry similar to that observed in other superfluids and in classical viscous fluids, indicating that vortex reconnections display a universal behavior independent of the small-scale regularizing dynamics. We also numerically show that each vortex reconnection event represents a sudden injection of energy in the normal fluid. Finally we argue that in a turbulent flow, these punctuated energy injections can sustain the normal fluid in a perturbed state, provided that the density of superfluid vortices is large enough.

Reconnections↗