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127 Xe quantification method development and intercomparison exercise

Monitoring of the atmosphere for fission products ( 131m Xe, 133m Xe, 133 Xe, and 135 Xe) is performed by various laboratories to detect nuclear explosions. Quantification of 127 Xe is not routinely performed by laboratories measuring atmospheric radioxenon because it is not a fission product. 127 Xe was recently detected by a ground-based beta-gamma air monitoring system. When measured using beta-gamma coincidence detector systems, such as those in use on the International Monitoring System (IMS) of the Comprehensive Nuclear-Test-Ban Treaty (CTBT), 127 Xe can interfere with the quantification of fission product radioxenon due to overlap of the 127 Xe beta-gamma coincidence signatures with those of fission product radioxenon. Here, this work demonstrates quantification of 127 Xe at different laboratories with different measurement techniques. Production and purification of 127 Xe was performed by neutron activation of enriched 126 Xe. The purified 127 Xe was then split between laboratories, and detection and quantification methods were developed. At Idaho National Laboratory, a quantification method involving high purity germanium detectors was devised that included self-attenuation correction. At AWE, a beta-gamma coincidence counting method, as used in support of the IMS, was modified to enable the measurement and analysis of the 127 Xe samples. Corrections were made for self-attenuation, which showed a strong xenon volume dependency, for some coincidence signatures. The gas sample activity concentration was used as the comparison metric and it showed excellent agreement between the methods.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

A phase-field model of quasi-brittle fracture for pressurized cracks: Application to UO 2 high-burnup microstructure fragmentation

Here, in this paper, we present a phase-field model of quasi-brittle fracture with pressurized cracks, with dedicated applications for polycrystalline materials. The model is formulated as a minimization problem within the variational framework. The external work done by pressure on the crack surfaces is included in the objective function. Several careful modeling choices lead to a regularization-length-independent critical strength. The model is constructed to give a softening response with an underlying linear traction-separation law. The pressure-dependent softening response and the regularization of the prescribed pressure are demonstrated with a (quasi) one-dimensional numerical analysis. In a two-dimensional numerical analysis under plane strain assumptions, the critical stress corresponding to crack propagation (as predicted by our quasi-brittle fracture model) is compared with linear elastic fracture mechanics (LEFM) analytical solutions. Our model is further utilized to simulate fission-gas-induced fragmentation of the UO 2 high-burnup structure (HBS). Simulation results show that pressurized bubbles can cause crack nucleation and propagation, and that the bubble size and the surrounding external pressure affect the critical pressure corresponding to crack nucleation. Simulations of a partial HBS at different recrystallization stages show that different grain structures (due to recrystallization) also influence crack paths and fragmentation morphology.

36 MATERIALS SCIENCE↗

Temperature-Dependent Optical and Structural Properties of Chiral Two-Dimensional Hybrid Lead-Iodide Perovskites

Layered hybrid halide perovskites gain chirality via the incorporation of chiral organic cations in the spacer layer. These so-called chiral two-dimensional (2D) halide perovskites have attracted considerable interest recently for chiral optoelectronic, spintronic, and ferroelectric applications. However, the effect of temperature on these materials, especially how the structure changes with temperature and its impact on the chiral optoelectronic properties, remains an open question. Here, we study the effect of temperature change on chiral optoelectronic and structural properties through temperature-dependent circularly polarized photoluminescence (CPPL) microscopy and synchrotron powder X-ray diffraction as well as pair distribution function analysis to elucidate the intrinsic chiral optoelectronic and structural variations for R-, S-, and racemic-methylbenzylamine lead iodide. Here our results show that the temperature-induced band gap changes indicate a strong electron–phonon coupling compared to the thermal-induced lattice expansion in chiral 2D perovskites. From powder diffraction measurements, a monotonic lattice expansion is observed on heating with no structural phase transitions over 90–360 K detected for the three samples studied herein. Locally, a strongly anisotropic and even negative expansion in some components of the instantaneous Pb–I pair-distance distribution is suggestive of coupling between dynamical intralayer distortions and lattice expansion. This work provides insights into the fundamental understanding of the temperature effect on chiral optoelectronic and structural properties of chiral 2D perovskites, which can lead to new chiral materials design strategies for future chiral optoelectronic applications.

36 MATERIALS SCIENCE↗

Role of Intersections in Fracture Connectivity

Networks of intersecting fractures often provide the flow paths through subsurface reservoirs. Assessing network connectivity is challenging because fracture intersections compose a vanishingly small fraction of the network void volume. In this paper, motivated by 3D X-ray imaging of the simplest element of fracture network, that is, two orthogonal fractures, we perform a percolation and finite-size scaling analysis to study the connectivity provided by fracture intersections. The conditions when an intersection enhances connectivity across a sample depend on spatial correlations in the fracture aperture distributions, on the stress state, and on the direction of flow. Here we consider three flow directions: (a) across intersections, (b) parallel to intersections and (c) around corners. For (a), intersections provide minimal enhancement of connectivity because they contribute little additional void area. For (b), intersections increase the probability of a connected path near threshold by enabling 3D connected pathways that are not possible in parallel fractures. Flow around corners, (c), is fundamentally the result of the intersection connecting two fractures in series and spatial correlations are broken around corners, suppressing the connectivity relative to (a). When the connected fractures are stressed equally, a joint percolation threshold emerges that continues to have scale invariance. However, when the fractures are stressed unequally, the system has mixed percolation without clearly defined percolation thresholds. In all cases, percolation probabilities are found to be scale dependent which has important consequences for the connectivity of larger fracture networks composed of the fundamental element studied here.

02 PETROLEUM↗

Forward and backward stimulated Raman scattering in multi-speckled beams: Density dependence and effects on cross-beam energy transfer

Particle-in-cell simulations of cross-beam energy transfer (CBET) between multi-speckled beams reveal a potentially prominent energy loss from forward stimulated Raman scattering (FSRS) in the amplified seed beam [Yin et al., Phys. Plasmas 26, 082708 (2019)]. In this work, an intensity scan is used to examine this energy loss in the CBET-amplified seed beam at intensities of a few times 1014 W/cm2. Electron tracers demonstrate both the trapping in the electron plasma waves that is sustained over multiple speckles and the subsequent acceleration to velocities well beyond the phase velocity. Motivated by expanding our understanding of this energy loss mechanism, we isolate the FSRS density dependence by using a 2×1014 W/cm2 pulse to scan densities between 0.06 ncr and 0.12 ncr; a spectral analysis characterizes the energy losses from scattering with the changing densities. At saturation, both greater beam attenuation is measured at the laser frequency and larger scattering FSRS angles are observed as density increases, along with a rapid transition to primarily backscatter SRS between 0.10 ncr and 0.12 ncr, earlier than predicted by linear theory. Density gradients are shown to effectively mitigate oblique FSRS and beam energy losses in the two lower density cases, whereas 0° forward scattering is primarily suppressed in the higher density cases. Finally returning to the two-beam CBET system of interest, the interplay and mitigation of the secondary instabilities at larger domain and beam spatial scales are discussed, here also examining backward stimulated Brillouin scattering.

Stark, D. J. (ORCID:0000000203642733)↗

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Exciplexes are excited-state complexes formed as a result of partial charge transfer from the donor to the acceptor species when one moiety of the donor–acceptor pair is electronically excited. The arene–amine exciplex formed between oligo-(p-phenylene) (OPP) and triethylamine (TEA) is of interest in the catalytic photoreduction of CO2 because it can compete with complete electron transfer to the OPP catalyst. Therefore, formation of the exciplex can hinder the generation of a radical anion OPP·− necessary for subsequent CO2 reduction. We report an implementation of a workflow automating quantum-chemistry calculations that generate and characterize an ensemble of structures to represent this exciplex state. We use FireWorks, Pymatgen, and Custodian Python packages for high-throughput ensemble generation. The workflow includes time-dependent density functional theory optimization, verification of excited-state minima, and exciplex characterization with natural transition orbitals, exciton analysis, excited-state Mulliken charges, and energy decomposition analysis. Fluorescence spectra computed for these ensembles using Boltzmann-weighted contributions of each structure agree better with experiment than our previous calculations based on a single representative exciplex structure [Kron et al., J. Phys. Chem. A 126, 2319–2329 (2022)]. The ensemble description of the exciplex state also reproduces an experimentally observed red shift of the emission spectrum of [OPP-4–TEA]* relative to [OPP-3–TEA]*. The workflow developed here streamlines otherwise labor-intensive calculations that would require significant user involvement and intervention.

Chemistry↗

Bolometer tomography on Wendelstein 7-X for study of radiation asymmetry

The algorithm for bolometer tomography at Wendelstein 7-X (W7-X) has been recently improved using a novel regularization functional, based on relative gradient smoothing (RGS) of the sought radiation profile. It has been validated using radiation patterns provided by 3D modeling under real plasma conditions as phantoms and then applied to bolometer measurements performed during the first divertor operation phase of W7-X. The following results are presented: 1) edge-localized 2D radiation patterns with clearly resolved magnetic island radiation structures, 2) an up-down asymmetry in the impurity radiation that is not captured by the 3D edge plasma transport modeling, 3) reversal of the asymmetry with reversed magnetic field direction. Further analysis reveals a poloidal variation of the emissivity in the outer confined plasma region with a field-direction dependent asymmetry, also supported by the soft X-ray measurements. This asymmetry is considered to be related to asymmetric impurity distributions, driven by the pronounced ion-impurity friction force at the plasma edge where the collisionality of the W7-X plasma is sufficiently high to develop impurity asymmetry as predicted by neoclassical theory of parallel impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DiffLense: a conditional diffusion model for super-resolution of gravitational lensing data

Abstract Gravitational lensing data is frequently collected at low resolution due to instrumental limitations and observing conditions. Machine learning-based super-resolution techniques offer a method to enhance the resolution of these images, enabling more precise measurements of lensing effects and a better understanding of the matter distribution in the lensing system. This enhancement can significantly improve our knowledge of the distribution of mass within the lensing galaxy and its environment, as well as the properties of the background source being lensed. Traditional super-resolution techniques typically learn a mapping function from lower-resolution to higher-resolution samples. However, these methods are often constrained by their dependence on optimizing a fixed distance function, which can result in the loss of intricate details crucial for astrophysical analysis. In this work, we introduce DiffLense , a novel super-resolution pipeline based on a conditional diffusion model specifically designed to enhance the resolution of gravitational lensing images obtained from the Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP). Our approach adopts a generative model, leveraging the detailed structural information present in Hubble space telescope (HST) counterparts. The diffusion model, trained to generate HST data, is conditioned on HSC data pre-processed with denoising techniques and thresholding to significantly reduce noise and background interference. This process leads to a more distinct and less overlapping conditional distribution during the model’s training phase. We demonstrate that DiffLense outperforms existing state-of-the-art single-image super-resolution techniques, particularly in retaining the fine details necessary for astrophysical analyses.

Computer Science↗

Updated results on the galaxy-halo connection from satellite kinematics in SDSS

We present new results on the relationship between central galaxies and dark matter haloes inferred from observations of galaxy abundances and satellite kinematics in the Sloan Digital Sky Survey (SDSS) DR7. We employ an updated analysis framework that includes detailed mock catalogues to model observational effects in SDSS. Our results constrain the colour-dependent conditional luminosity function of dark matter haloes, as well as the radial profile of satellite galaxies. Confirming previous results, we find that red central galaxies live in more massive haloes than blue galaxies at a fixed luminosity. Additionally, our results suggest that satellite galaxies have a radial profile less centrally concentrated than dark matter but not as cored as resolved subhaloes in dark-matter-only simulations. Compared to previous works using satellite kinematics by More et al., we find much more competitive constraints on the galaxy-halo connection, on par with those derived from a combination of galaxy clustering and galaxy-galaxy lensing. This improvement stems from also modelling the abundance of galaxies as well as a larger sample size and more realistic observational uncertainties. We compare our results on the galaxy-halo connection to other studies using galaxy clustering and group catalogues, showing a reasonable agreement between these different techniques. We discuss future applications of satellite kinematics in the context of constraining cosmology and the relationship between galaxies and dark matter haloes.

dark matter↗

7-Deazaguanines in DNA: functional and structural elucidation of a DNA modification system

Abstract The modified nucleosides 2′-deoxy-7-cyano- and 2′-deoxy-7-amido-7-deazaguanosine (dPreQ0 and dADG, respectively) recently discovered in DNA are the products of the bacterial queuosine tRNA modification pathway and the dpd gene cluster, the latter of which encodes proteins that comprise the elaborate Dpd restriction–modification system present in diverse bacteria. Recent genetic studies implicated the dpdA, dpdB and dpdC genes as encoding proteins necessary for DNA modification, with dpdD–dpdK contributing to the restriction phenotype. Here we report the in vitro reconstitution of the Dpd modification machinery from Salmonella enterica serovar Montevideo, the elucidation of the roles of each protein and the X-ray crystal structure of DpdA supported by small-angle X-ray scattering analysis of DpdA and DpdB, the former bound to DNA. While the homology of DpdA with the tRNA-dependent tRNA-guanine transglycosylase enzymes (TGT) in the queuosine pathway suggested a similar transglycosylase activity responsible for the exchange of a guanine base in the DNA for 7-cyano-7-deazaguanine (preQ0), we demonstrate an unexpected ATPase activity in DpdB necessary for insertion of preQ0 into DNA, and identify several catalytically essential active site residues in DpdA involved in the transglycosylation reaction. Further, we identify a modification site for DpdA activity and demonstrate that DpdC functions independently of DpdA/B in converting preQ0-modified DNA to ADG-modified DNA.

59 BASIC BIOLOGICAL SCIENCES↗

Effects of the dynamical magnetization state on spin transfer

We utilize simulations of electron scattering by a chain of dynamical quantum spins to analyze the interplay between the spin transfer effect and the magnetization dynamics.We show that the complex interactions between the spin-polarized electrons and the dynamical states of the local spins can be decomposed into separate processes involving electron reflection and transmission, as well as absorption and emission of magnons—the quanta of magnetization dynamics. Analysis shows that these processes are substantially constrained by the energy and momentum conservation laws, resulting in a significant dependence of spin transfer on the electron’s energy and the dynamical state of the local spins. Here, our results suggest that exquisite control of spin transfer efficiency and of the resulting dynamical magnetization states may be achievable by tailoring the spectral characteristics of the conduction electrons and of the magnetic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Coexistence of low and high spin states in La 18 Co 28 Pb 3

The electronic structure and magnetic properties of a newly predicted stable ternary compound La 18 ⁢Co 28 ⁢Pb 3 are studied using electronic structure analysis. The ground state of this compound is ferromagnetic, with three positions of nonequivalent magnetic Co atoms. A strong dependence of magnetic properties on volume shows that this system is situated near the point of magnetic instability. The coexistence of high- and low-spin ferromagnetic states as a function of volume near equilibrium was discovered. A corresponding spin tunneling splitting was estimated. The stability of the theoretically predicted magnetic ground state was tested by varying the Hubbard parameter. The thermal spin fluctuations were added to estimate the paramagnetic moment and a Curie temperature. Finally, the necessity of experimental verification of the obtained results is emphasized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Estimate of background baseline and upper limit on the chiral magnetic effect in isobar collisions at $\sqrt{S_{NN}}$=200 GeV at the BNL Relativistic Heavy Ion Collider

For the search of the chiral magnetic effect (CME), STAR previously presented the results from isobar collisions ($^{96}_{44}$Ru + $^{96}_{44}$Ru, $^{96}_{40}$Zr + $^{96}_{40}$Zr) obtained through a blind analysis. The ratio of results in Ru+Ru to Zr+Zr collisions for the CME-sensitive charge-dependent azimuthal correlator (Δ⁢𝛾), normalized by elliptic anisotropy (𝑣2), was observed to be close to but systematically larger than the inverse multiplicity ratio. The background baseline for the isobar ratio, 𝑌= (Δ⁢𝛾/𝑣2) Ru /(Δ⁢𝛾/𝑣2) Zr , is naively expected to be (1/𝑁) Ru /(1/𝑁) Zr ; however, genuine two- and three-particle correlations are expected to alter it. We estimate the contributions to 𝑌 from those correlations, utilizing both the isobar data and hijing simulations. After including those contributions, we arrive at a final background baseline for 𝑌, which is consistent with the isobar data. Here, we extract an upper limit for the CME fraction in the Δ⁢𝛾 measurement of approximately 10% at a 95% confidence level on in isobar collisions at $\sqrt{S_{NN}}$=200 GeV, with an expected 15% difference in their squared magnetic fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Assessing equation of state-independent relations for neutron stars with nonparametric models

Relations between neutron star properties that do not depend on the nuclear equation of state offer insights on neutron star physics and have practical applications in data analysis. Such relations are obtained by fitting to a range of phenomenological or nuclear physics equation of state models, each of which may have varying degrees of accuracy. In this study we revisit commonly used relations and reassess them with a very flexible set of phenomenological nonparametric equation of state models that are based on Gaussian processes. Our models correspond to two sets: equations of state which mimic hadronic models, and equations of state with rapidly changing behavior that resemble phase transitions. Here we quantify the accuracy of relations under both sets and discuss their applicability with respect to expected upcoming statistical uncertainties of astrophysical observations. We further propose a goodness-of-fit metric which provides an estimate for the systematic error introduced by using the relation to model a certain equation-of-state set. Overall, the nonparametric distribution is more poorly fit with existing relations, with the I–Love–Q relations retaining the highest degree of universality. Fits degrade for relations involving the tidal deformability, such as the binary-Love and compactness-Love relations, and when introducing phase transition phenomenology. For most relations, systematic errors are comparable to current statistical uncertainties under the nonparametric equation of state distributions.

79 ASTRONOMY AND ASTROPHYSICS↗

Load-balanced sparse MTTKRP on GPUs

Sparse matricized tensor times Khatri-Rao product (MT- TKRP) is one of the most computationally expensive kernels in sparse tensor computations. This work focuses on optimizing the MTTKRP for floating point operations, storage, and scalability. We begin by identifying the performance bottlenecks in directly extending the state-of-the-art CSF (compressed sparse fiber) formats from CPUs to GPUs. Our detailed analysis over the recently proposed formats shows that the lower bounds on storage and flop counts can vary significantly depending on the structure of the sparse tensor. To address this, we propose a load balanced, computation and storage-efficient scheme, HYB, which combines the best of COO (coordinate), CSF and CSL (compressed slice). With these enhancements, our GPU framework significantly out- performs the current formats on both CPU and GPU platforms.

Nisa, Israt↗

Using spectroscopic ellipsometry and single-angle reflectance to derive accurate optical constants for chemical forms of aspartame

Variable angle spectroscopic ellipsometry and single-angle infrared reflectance methods have been used to derive the complex optical constants n and k in the mid-infrared spectral region for aspartame. Aspartame exists in four unique forms – three of which incorporate water into the lattice, as well as the anhydrate form. The different forms can induce splitting or slight wavenumber shifts in the spectral features. Pressed pellets of neat powder were prepared and measured using both methods to derive the optical constants. Different n and k values were obtained depending on the percentage of the forms of aspartame, which was determined using powder X-ray diffraction (XRD) analysis.

optical constants, refractive index, extinction co↗

Lithium-Ion Battery Life Model with Electrode Cracking and Early-Life Break-in Processes

This paper develops a physically justified reduced-order capacity fade model from accelerated calendar- and cycle-aging data for 32 lithium-ion (Li-ion) graphite/nickel-manganese-cobalt (NMC) cells. The large data set reveals temperature-, charge C-rate-, depth-of-discharge-, and state of charge (SOC)-dependent degradation patterns that would be unobserved in a smaller test matrix. Model structure is informed by incremental capacity analysis that shows loss of lithium inventory and cathode-material loss as the dominant capacity fade mechanisms. The model includes terms attributable to solid-electrolyte interface (SEI) growth, electrode cracking, cycling-driven acceleration of SEI growth, and "break-in" mechanisms that slightly decrease or increase available Li inventory early in life. The study explores what mathematical couplings of these mechanisms best describe calendar aging, cycle aging, and mixed calendar/cycle aging. Various approaches are discussed for extracting relevant stress factors from complex cycling profiles to predict lifetime during real-world battery loads using models trained on constant-current laboratory test results. The complexity of the present human-driven model identification process motivates future work in machine learning to more widely search and statistically discern the optimal model that correctly extrapolates capacity fade based on physical knowledge.

25 ENERGY STORAGE↗

Open Source Software Prevalence Ingest Tool

The OSSP Ingest Tool accepts user-input organizational information, ingests IT/OT asset lists in Excel format, and ingests the associated CycloneDX SBOM's. It then performs analytics demonstrating the ability to answer the follow research questions: o RQ1. Ability to identify all OSS services running on, and all OSS components present within, an OT device o RQ1a: Ability to differentiate multiple versions of the same OSS component within each OT device. o RQ1b: Ability to differentiate running from not-running OSS components. o RQ1c: Ability to differentiate based on the originator of the component, because a supplier may have modified it after retrieval from the upstream software source. o RQ2. Ability to correlate the identity of a single OSS component across multiple OT devices, mitigating common name variations such as differences in capitalization, '-' vs '_', and so on. o RQ3. Ability to perform subset analysis of OSS components across multiple OT devices o RQ3a: Ability to perform subset analysis across OSS libraries, generating density & distribution graphs to identify commonly-used libraries and outliers. o RQ3b: Ability to perform subset analysis of a single OSS library, generating density & distribution by CI sector, by device type, by device make/model, and/or by firmware version. o RQ3c: Ability to perform subset analysis by grouping OSS libraries according to programming language, then overlay with RQ4b. o RQ3d: Ability to perform subset analysis by OSS upstream source, providing insight into degree of modifications performed by suppliers. o RQ4. Ability to identify dependencies (transitive and direct) of each differentiated OSS library within each OT device, and enable RQ1,2,3 iteratively for dependencies. o RQ1. Ability to identify all OSS services running on, and all OSS components present within, an OT device o RQ1a: Ability to differentiate multiple versions of the same OSS component within each OT device. o RQ1b: Ability Page

Kapadia, Shayna [Lawrence Livermore National Labor↗