Three-body interactions from the finite-volume QCD spectrum
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73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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Results for “atomic volume”
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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Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Large-eddy simulation of non-vaporizing sprays using the spectral-element method
Predictive simulations of high-pressure sprays require accurate representation of the turbulent gaseous flow field generated by liquid jet. Typically, the accuracy that can be obtained with low-order numerical methods (e.g. finite volume, finite element) is limited by stability issues in fine grids and the order of convergence of the method. In this work, we resolve the turbulent flow field in an Eulerian manner using the high-order spectral element method, coupled with a Lagrangian parcels approach to model the atomizing liquid jet. Large eddy simulations of single-hole sprays under non-evaporative conditions were conducted and compared against experimental data from Margot et al. (2008) and Spray A data from the Engine Combustion Network. The sensitivity of liquid penetration and droplet sizes to different breakup model parameters was studied. The effect of different numerical parameters, such as polynomial order of the solution (grid resolution), on liquid penetration was also analyzed. The method achieved grid-independent results using p-refinement, achieving finer resolution (by a factor of x 1.7 - x 3.5) in the gas-phase solution than in state-of-the-art simulations using the finite-volume method. Here the results showed good agreement with experimental data, demonstrating the ability of the current method to accurately capture liquid penetration and the shape of the spray.
97 MATHEMATICS AND COMPUTING↗
The population of galaxies that contribute to the H i mass function
ABSTRACT We look at the contribution of different galaxy populations to the atomic hydrogen (H i) mass function (HIMF) and the H i density parameter, ΩH i, in the local Universe. Our analysis is based on a sample of 7857 H i selected galaxies selected from a volume common to the Sloan Digital Sky Survey (SDSS) and Arecibo Fast Legacy ALFA (40 per cent catalogue – α.40) surveys. We define different populations of galaxies in the colour (u − r)–magnitude (Mr) plane and compute the HIMF for each of them. Additionally we compute the HIMF for dark galaxies; these are undetected in SDSS and represent $\sim 2{{\ \rm per\ cent}}$ of the total sample. We find that the luminous red population dominates the total HIMF for $\log _{10}(M_{\rm{H\,{\small I}}}h^2_{70}/M_{\odot }) \ge 10.4$. The full red population – luminous and faint – represents about $\sim 17{{\ \rm per\ cent}}$ of the ΩH i budget, while that of the dark population is $\sim 3{{\ \rm per\ cent}}$. The HIMF about the knee, $\log _{10}(M_{\rm{H\,{\small I}}}h^2_{70}/M_{\odot }) \in [8,10.4]$, is dominated by the faint and luminous blue populations, the latter dominating at larger masses in this interval. Their total contribution to ΩH i is $\sim 55\!-\!70{{\ \rm per\ cent}}$, the variation depending on the definition of population. The dominant populations at the low-mass end, $\log _{10}(M_{\rm{H\,{\small I}}}h^2_{70}/M_{\odot }) \le 8.0$ are the faint blue and faint bluer populations, the latter’s dominance being sensitive to its definition. The full blue (blue–bluer luminous and faint) population represents $\sim 80{{\ \rm per\ cent}}$ of ΩH i. A bimodal HIMF suggested by our results is however not seen since the amplitude of the HIMF of the luminous red population is small compared to that of the luminous blue population.
Dutta, Saili↗
Characterization of Tank 9H Annulus Sample in Support of Residual Material Inventory Determinations
The Savannah River National Laboratory (SRNL) was requested by Savannah River Mission Completion (SRMC) to provide sample preparation and characterization of the Tank 9H annulus sample in support of Residual Material Inventory Determinations. One Tank 9H sample in three vials [HTF-9-25-13, HTF-9-25-14 and HTF-9-25-15], with each vial containing approximately 200 mL of the Tank 9H annulus salt solution, were delivered to the SRNL Shielded Cells for sample preparation and characterizations in February 2025. The density of the “as-received” solution contained in each of the three Tank 9H annulus sample vials were determined followed by a solid-liquid separation on each one using 0.45-micron Nalgene® nylon filter membranes. The resulting filtrates were combined to form the Tank 9H annulus sample with a total volume of about 600 mL. The combined wet solid fractions, about a total of 4.8 grams of salt material, remaining on the filter membranes were air-dried in the Shielded Cells for 72 hours. The total weight of the air-dried solids was 2.1 grams. These air-dried solids were washed with deionized water (DI water) at a phase ratio of 60 mL DI water/gram of solids to recover insoluble solids, if any. No visible or measurable quantity of insoluble solids were recovered after DI water washing of the air-dried solids because the air-dried solids completely dissolved in the DI water. The solid fraction-wash water was not combined with the 600 mL of the filtrate solution, and the resulting solution was not screened or analyzed for radionuclides. Aliquot sample volumes of the undiluted Tank 9H annulus sample were sent to the SRNL analytical services groups for radionuclides, elementals, anions and total mercury analysis by various methods including radiochemical separations/counting methods, inductively coupled plasma-atomic emission spectroscopy (ICP-AES), and Inductively Coupled Plasma Mass Spectroscopy (ICP-MS) and special preparations. All sample analyses were performed in triplicate. This report presents the analytical characterization results for the Tank 9H annulus sample. The results are also reported where analytical methods yielded additional analytes, other than those requested by SRMC. In the characterization of the Tank 9H annulus sample, the detection limits for all the analytes, as specified in the Technical Task Request (TTR) and Task Technical and Quality Assurance Plan (TTQAP), were met.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
High-volume and -adiabat capsule (“HVAC”) ignition: Lowered fuel compression requirements using advanced Hohlraums
Lower-than-expected deuterium–tritium fuel areal densities have been experimentally inferred across a variety of high-convergence, nominally low-adiabat implosion campaigns at the National Ignition Facility (NIF) using cylinder-shaped Hohlraums [Hurricane et al., Phys. Plasmas 26, 052704 (2019)]. A leading candidate explanation is the presence of atomic mix between the fuel and ablator from hydrodynamic instability growth [Clark et al., Phys. Plasmas 26, 050601 (2019)], leading to reduced fuel compressibility and an effectively higher (in-flight) fuel adiabat α. Tolerating a high-α implosion can be obtained with significantly higher capsule absorbed energy Ecap according to the one-dimensional (1-D) ignition-threshold-factor analytic scaling [S. Atzeni and J. Meyer-ter-Vehn, Nucl. Fusion 41, 465 (2001)], ITF∼Ecap·α−1.8. Recent experiments with large Al shells in rugby-shaped Hohlraums have established high laser-capsule coupling efficiencies of ≽ 30% [Ping et al., Nat. Phys. 15, 138 (2019)], enabling a path to Ecap≽ 0.5 MJ at the NIF and increased performance margin M ≡ ITF − 1. The ability to operate at high adiabat with large capsules using nonstandard Hohlraums leads to the predicted onset of a volume-ignition mode, defined as when both the entire fuel is the “hot spot” and inertial confinement is principally provided by the ablator compared with the compressed fuel. Such an ignition mode, normally reserved for high-Z targets, e.g., double shells [Amendt et al., Phys. Plasmas 14, 056312 (2007)], is predicted to lead to lower fuel convergence and less exposure to mix due to the intended high adiabat—but at the expense of ∼3–4 × reduced (1-D) yield compared with conventional central hot-spot ignition designs.
Amendt, Peter (ORCID:0000000174021777)↗
Dynamics of High Molecular Weight Cylindrical and Lamellar Block Copolymers with X‐ray Photon Correlation Spectroscopy
Here, the structure and dynamics of polystyrene (PS)-b-poly(ethylene oxide) block copolymers (BCPs) are studied. The BCPs exhibit microphase-separated cylindrical and lamellar morphologies. Structural dynamics are measured with X-ray photon correlation spectroscopy in the small-angle regime. Morphologies and domain sizes are evaluated using small-angle X-ray scattering (SAXS), scanning electron microscopy, and atomic force microscopy. Different solvent processing conditions are investigated. Grain sizes evaluated using SAXS are found to depend on processing only for the rubbery majority BCP. The structural relaxation times are examined as a function of PS volume fraction, temperature, morphology, and structural sizes. Well above the glass transition temperature (T g ) of PS, all samples exhibit stretched autocorrelation decays and diffusive dynamics. Near T g of PS, the dynamics of all samples are anomalous with compressed autocorrelation decays and hyperdiffusive dynamics. This transition occurs at 153 °C or 1.13 T g of PS. In the diffusive regime (at high temperature), structural relaxation times are dependent on the processing method. Near PS T g (at low temperature), structural relaxation times scale with the PS volume fraction. Structural relaxation times do not correlate with grain size, indicating that the out-of-equilibrium state of PS dominates the structural dynamics of these strongly phase-segregated BCPs.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Autonomous scanning probe microscopy investigations over WS2 and Au{111}
Abstract Individual atomic defects in 2D materials impact their macroscopic functionality. Correlating the interplay is challenging, however, intelligent hyperspectral scanning tunneling spectroscopy (STS) mapping provides a feasible solution to this technically difficult and time consuming problem. Here, dense spectroscopic volume is collected autonomously via Gaussian process regression, where convolutional neural networks are used in tandem for spectral identification. Acquired data enable defect segmentation, and a workflow is provided for machine-driven decision making during experimentation with capability for user customization. We provide a means towards autonomous experimentation for the benefit of both enhanced reproducibility and user-accessibility. Hyperspectral investigations on WS 2 sulfur vacancy sites are explored, which is combined with local density of states confirmation on the Au{111} herringbone reconstruction. Chalcogen vacancies, pristine WS 2 , Au face-centered cubic, and Au hexagonal close-packed regions are examined and detected by machine learning methods to demonstrate the potential of artificial intelligence for hyperspectral STS mapping.
36 MATERIALS SCIENCE↗
Thermodynamics of spin-orbit-coupled bosons in two dimensions from the complex Langevin method
We investigate the thermal properties of interacting spin-orbit-coupled bosons with contact interactions in two spatial dimensions. To that end, we implement the complex Langevin method, motivated by the appearance of a sign problem, on a square lattice with periodic boundary conditions. We calculate the density equation of state nonperturbatively in a range of spin-orbit couplings and chemical potentials. In this work, our results show that mean-field solutions tend to underestimate the average density, especially for stronger values of the spin-orbit coupling. Additionally, the finite nature of the simulation volume induces the formation of pseudocondensates. These have been observed to be destroyed by the spin-orbit interactions.
74 ATOMIC AND MOLECULAR PHYSICS↗
Calibration of the ProtoDUNE Horizontal-Drift position reconstruction using a laser system
Forthcoming in the next decade of neutrino physics advancements is the construction of the Deep Underground Neutrino Experiment (DUNE), a long baseline neutrino oscillation experiment which has the potential to answer fundamental questions such as why there is more matter than antimatter in the universe, and ultimately why we exist at all. A prototype of this experiment, ProtoDUNE, sits in a charged particle test beam at the European Organization for Nuclear Research (CERN) and uses Liquid Argon time projection chambers to image interactions of these particles. ProtoDUNE Single-Phase (ProtoDUNESP) had positively charged hadrons as well as positrons in its initial 2018 beam data run. Because ProtoDUNE is a surface-based time projection chamber, it experiences a constant influx of cosmic rays. These cosmic rays ionize the liquid argon within the detector, resulting in an accumulation of slow moving positive ions towards the cathode. This local charge distribution results in electric field non uniformities, which can have a significant effect on the accuracy of the event reconstruction. This paper outlines a monte carlo simulation study which adapts methodology from the MicroBooNE experiment, another neutrino oscillation experiment, to derive electric field correction maps which can correct for distortions of the electric field within the detector. These correction maps accurately estimate the electric field throughout the detector volume and correct for uncertainties in reconstructed event data enabling for physics discoveries.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Effects of drive pulse shape on graded metal pushered single shell capsule implosions on the National Ignition Facility
Graded metal pushered single shells (PSS) are a viable alternative to low-Z capsules (Z is the atomic number) for indirect drive inertial confinement fusion implosions due to enhanced core tamping and radiation trapping, but they can be compromised by the pusher mixing with the fuel. We compare 2-shock and 3-shock laser pulses for Be/Cr PSS capsules filled with deuterium–tritium gas fuel at 6 mg/cc density. 1D radiation-hydrodynamic simulations predict higher core compression and, hence, ∼2× higher fusion yield for the 3-shock drive than for 2-shock. Nevertheless, we observe similar core ion temperatures and fusion yields for both drives. The implosion burn duration is 25% shorter and the core volume is ∼2.5× smaller for the 3-shock drive than for 2-shock, consistent with a higher compression. 1D LASNEX mix simulations using a buoyancy-drag model matching the measured yields also agree with the observed core sizes and burn durations and suggest ∼40% and ∼70% yield degradations for 2-shock and 3-shock drives due to hydrodynamic instabilities and atomic mix at the pusher–fuel interface. At the same time, 2D HYDRA simulations show that mid-mode (2–250) instability degradations are negligible for the 2-shock implosion (9%) and significant (45%) for 3-shock. Subtracting these from the 1D mix simulations, we infer similar degradations from high-mode instabilities and atomic mix for both drives. Due to its robustness to mid-mode instabilities, future pusher–gas mix studies will use the 2-shock drive.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Variations in GARS powder microstructure as a function of powder chemistry and particle size
The properties of metal produced through powder metallurgy depends on the feedstock used. Powders produced via gas atomization reaction synthesis (GARS) are used to produce oxide dispersion strengthened alloys. The desired powder size range can vary for each consolidation technique. However, powder microstructure also can vary with powder particle size, which in turn can impact the microstructure and properties of the consolidated parts. In this study, GARS powders are characterized via inductively coupled plasma mass spectroscopy, inert gas fusion, and high-resolution x-ray diffraction to determine variations in elemental and phase compositions. Transmission electron microscopy was used to understand microstructure variations as a function of chemistry and size. Across the three batches tested intermetallic content was 0.73–1.35 wt% in the 0-20 μm powder batch and increased to 2.46–3.80 wt% in the coarse 45-106 μm batch. Across all batches, volume percent of surface oxidation decreased with powder diameter, with volume percents within the range of 0.75–1.2 % across 10 μm powder particles, and below 0.4 % across coarse powder particles approximately 100 μm in diameter. These observations were supported by inert gas fusion measurements. However, the oxide layer was thicker in coarse powder particles due to a slower cooling rate. Increasing oxygen content in atomization gas to 2000 ppm and adding yttrium increased both the surface oxidation content and yttrium intermetallic content. Lastly, intermetallic phases within the powder coarsened with powder size. Intermetallic morphology changed from fine spherical intermetallic and columnar dendritic growth to a cellular structure with finer spherical intermetallic, to coarse irregular intermetallic and intermetallic along grain boundaries as a result of slower cooling rate and solidification rate in coarse powder particles. Furthermore, the addition of zirconium does not appear to significantly change intermetallic morphology, but the composition changed from a Y-Fe rich intermetallic to a Y-Zr-Fe intermetallic.
42 ENGINEERING↗
On the Structural Origin of Fast Li-Ion Cycling in Tetragonal Bronze-Type Nb 8 W 9 O 47
Bronze and bronze-derived, mixed metal oxides are materials of growing interest for lithium-ion battery anodes due to their high-rate capabilities and the potential for high energy densities via multielectron redox. We report on the synthesis and electrochemical properties of the tetragonal tungsten bronzetype phase Nb 8 W 9 O 47 and our investigation into the structural evolution of this phase upon lithium (de)intercalation, with particular attention to how it relates to the fast-cycling capabilities. Electrochemical cycling shows Nb 8 W 9 O 47 can achieve greater than one Li + per transition metal at rates of C/2 or slower and maintains a capacity equivalent to 0.65 Li + per transition metal at a rate of 20C. Sequential Rietveld analysis of operando X-ray diffraction data reveals anisotropic changes to the unit cell parameters during discharge, accompanied by an off-centering of the transition metals within their octahedral environments. While higher capacities can be accessed below 1.2 V, cells discharged to 1.0 V exhibit a significant expansion of the unit cell volume and reduced Coulombic efficiencies. This report suggests that rigid crystal structures incapable of undergoing polyhedral rotational deformations can instead exploit displacive distortions of the transition metal redox center to enable fast Li-ion cycling with minimal atomic rearrangements.
25 ENERGY STORAGE↗
Development of a 83 mKr source for the calibration of the CENNS-10 liquid argon detector
We report on the preparation of and calibration measurements with a 83 mKr source for the CENNS-10 liquid argon detector. 83 mKr atoms generated in the decay of a 83 Rb source were introduced into the detector via injection into the Ar circulation loop. Scintillation light arising from the 9.4 keV and 32.1 keV conversion electrons in the decay of 83 mKr in the detector volume were then observed. This calibration source allows the characterization of the low-energy response of the CENNS-10 detector and is applicable to other low-energy-threshold detectors. The energy resolution of the detector was measured to be 9% at the total 83 mKr decay energy of 41.5 keV. Lastly, we performed an analysis to separately calibrate the detector using the two conversion electrons at 9.4 keV and 32.1 keV.
47 OTHER INSTRUMENTATION↗
Revealing subterahertz atomic vibrations in quantum paraelectrics by surface-sensitive spintronic terahertz spectroscopy
Understanding surface collective dynamics in quantum materials is crucial for advancing quantum technologies. For example, surface phonon modes in quantum paraelectrics are thought to be essential in facilitating interfacial superconductivity. However, detecting these modes, especially below 1 terahertz, is challenging because of limited sampling volumes and the need for high spectroscopic resolution. Here, we report surface soft transverse optical (TO1) phonon dynamics in KTaO 3 and SrTiO 3 by surface-sensitive spintronic terahertz spectroscopy that can sense the collective modes only a few nanometers deep from the surface. In KTaO 3 , the TO1 mode softens and sharpens with decreasing temperature, leveling off at 0.7 terahertz. In contrast, this mode in SrTiO 3 broadens substantially below the quantum paraelectric crossover and coincides with the hardening of a sub–milli–electron volt phonon mode related to the antiferrodistortive transition. These observations that deviate from their bulk properties may have implications for interfacial superconductivity and ferroelectricity. The developed technique opens opportunities for sensing low-energy surface collective excitations.
Chu, Zhaodong↗
Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements
Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗