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At least 775 records · Page 43

Full spectrum optical constant interface to the Materials Project

Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the visible and ultraviolet to hard x-ray wavelengths based on the real-space Green’s function code FEFF10 and structural data from the Materials Project (MP). The Corvus workflow manager and its associated tools provide an interface to FEFF10 and the MP database. The workflow parallelizes the FEFF computations of optical constants over all absorption edges for each material in the MP database specified by a unique MP-ID. The workflow tools determine the distribution of computational resources needed for that case. Similarly, the optical constants for selected sets of materials can be computed in a single-shot. Additionally, to illustrate the approach, we present results for several elemental solids in the periodic table, as well as a sample compound, and compare our predictions with experimental results. In addition, we provide a database of calculated results for all elements for which there is a stable elemental solid at standard conditions available in the Materials Project database. As in x-ray absorption spectra, these results are interpreted in terms of an atomic-like background and fine-structure contributions.

36 MATERIALS SCIENCE↗

Probing disorder in pyrochlore oxides using in situ synchrotron diffraction from levitated solids–A thermodynamic perspective

Abstract Pyrochlore, an ordered derivative of the defect fluorite structure, shows complex disordering behavior as a function of composition, temperature, pressure, and radiation damage. We propose a thermodynamic model to calculate the disordering enthalpies for several RE 2 Zr 2 O 7 (RE = Sm, Eu, Gd) pyrochlores from experimental site distribution data obtained by in situ high temperature synchrotron X-ray diffraction. Site occupancies show a gradual increase in disorder on both cation and anion sublattices with increasing temperature and even greater disorder is achieved close to the phase transition to defect fluorite. The enthalpy associated with cation disorder depends on the radius of the rare earth ion, while the enthalpy of oxygen disordering is relatively constant for different compositions. The experimental data support trends predicted by ab initio calculations, but the obtained enthalpies of disordering are less endothermic than the predicted values. Thermal expansion coefficients are in the range (8.6–10.8) × 10 −6 K −1 . These new experimental determinations of defect formation energies are important for understanding the stability of pyrochlore oxides and their disordering mechanisms, which are essential in the context of their potential applications in nuclear waste management and other technologies.

36 MATERIALS SCIENCE↗

Exploiting dissipative reactions to perform in-beam γ-ray spectroscopy of the neutron-deficient isotopes 38,39 Ca

The neutron-deficient Ca isotopes continue to attract attention due to their importance for testing isospin symmetry and their relevance in capture reactions of interest for nova nucleosynthesis and the shape of light curves in Type I x-ray bursts. To date, spectroscopic information on 38,39 Ca is largely limited to data on lower-spin excited states. Here, we report in-beam γ-ray spectroscopy of complementary higher-spin, complex-structure states in 39 Ca populated in fast-beam-induced, momentum-dissipative processes leading to neutron pickup onto excited configurations of the projectile, 9 Be( 38 Ca*, 39 Ca + γ)X. Such a dissipative reaction was recently characterized for the case of inelastic scattering of 38 Ca off 9 Be, 9 Be( 38 Ca, 38 Ca + γ)X. Additional data and discussion on the nuclear structure of 38 Ca is also presented. Furthermore, an explanation for the more-complex-structure states, populated with small cross sections in one-nucleon knockout reactions, and observed in the tails of their longitudinal momentum distributions, is also offered.

20 ≤ A ≤ 38↗

Urca Cooling in Neutron Star Crusts and Oceans: Effects of Nuclear Excitations

We report the excited-state structure of atomic nuclei can modify nuclear processes in stellar environments. In this Letter, we study the influence of nuclear excitations on Urca cooling (repeated back-and-forth β decay and electron capture in a pair of nuclear isotopes) in the crust and ocean of neutron stars. We provide for the first time an expression for Urca process neutrino luminosity which accounts for a thermal Boltzmann distribution of excited states in both members of an Urca pair. We use our new formula with state-of-the-art nuclear structure inputs to compute neutrino luminosities of candidate Urca cooling pairs. Our nuclear inputs consist of the latest experimental data supplemented with calculations using the projected shell model. We show that, in contrast to previous results that only consider the ground states of both nuclei in the pair, our calculated neutrino luminosities for different Urca pairs vary sensitively with the environment temperature and can be radically different from those obtained in the one-transition approximation. We find that nuclear excitations can lead to an enhancement in total Urca neutrino luminosities in the accreted neutron star crust by about 5 times as compared with the previous Urca results, which is expected to cause significant observational effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules

Deep learning models are efficient computational tools that can accelerate the inverse design of molecules with desired functional properties by generating predictions at a fraction of the time required by traditional quantum chemical approaches. To ensure that a model maintains accuracy and transferability across broad regions of the chemical space explored during the inverse design, it must be trained on massively large volumes of simulation data. This requires running large-scale ensemble quantum chemical calculations on high-performance computing (HPC) systems for data collection. However, the efficient execution of such large ensemble calculations and the management of large volumes of output data require tools that can judiciously utilize computational resources and manage metadata overhead on the file system. Therefore, we present a high-performance, scalable, ensemble management framework for performing data-intensive quantum chemical electronic structure calculations for organic molecules. This framework provides abstractions to plug different ab initio, first principles, and first principles-based semi-empirical methods and executes them efficiently at large scale on HPC systems. It dynamically distributes tasks to resources and uses tiered storage for managing large collections of files. We employed this framework to process over ten million organic molecules and generate open-source datasets that provide UV-vis absorption spectra by running time-dependent density-functional tight-binding calculations. It is the largest database containing molecular optical spectra that were simulated with quantum chemical methods in a consistent manner.

Mehta, Kshitij↗

Joint Inversion of Surface Electrical Resistivity Tomography and Seismic Refraction Data between the 200 Areas

Geologic stratigraphy on the Hanford Site influences groundwater and contaminant migration through the aquifer system and the vadose zone. The current geologic framework model (GFM) relies heavily on a sparse distribution of borehole data in some locations to map geologic contacts and hydrologic properties in the subsurface. Non-invasive geophysical methods such as electrical resistivity tomography (ERT), transient electromagnetic surveying, and seismic imaging are being used at Hanford to map subsurface structure in areas with limited well observations. This is to develop and mature the capability of geophysical methods to aid in GFM refinement, to identify regions of subsurface complexity, and for optimal well siting. A joint inversion of co-located seismic refraction and ERT data was carried out for data collected on a ~2.3-km profile between the 200 Areas on the Hanford Site. While ERT and seismic refraction images have sensitivity to overlapping physical properties (porosity, moisture content, lithology), the resolution and physics used to acquire each of these datasets are different and therefore information can be different or mutually complementary. Performing a joint inversion provides a reasonable option for a coherent, coupled interpretation for mutually complementary datasets. Between the 200 Areas, there are few boreholes to interpret the geologic framework model, and these data sets were obtained to provide a first line of evidence toward identifying stratigraphic structure. The seismic refraction and ERT data were independently inverted during fiscal year 2022 and broadly showed a two-layer structure with a trough-like feature that is ~1 km wide and upwards of 150 m deep. The depth of the trough feature was greater in the ERT image compared to the seismic image, which indicated a maximum depth of approximately 110 m. The objective of the joint inversion described in this report was to invert the seismic refraction and ERT data together while constraining the ERT image to be structurally similar to the seismic refraction image. The approach was applied using the geophysical inverse modeling program E4D, which has the capability to invert first-arrival times from seismic refraction data and ERT resistances using a “cross-gradient” constraint. The application of cross-gradient constraints with different weights produces ERT models that show a high degree of similarity within the upper 100 m (above ~120 m elevation). None of the ERT models show an improved structural similarity to the seismic result; therefore, it is recommended that further attempts to jointly interpret these models focus on petrophysics and image resolution. Petrophysical measurements of core samples would improve knowledge of what drives the ERT response in this region and, along with downhole geophysical measurements, could be used to “ground truth” the surface-based geophysical results. Image resolution studies would provide insight into which regions of the inverted images are reliable and which regions are poorly constrained.

58 GEOSCIENCES↗

HIFI Spectroscopy of H{sub 2}O Submillimeter Lines in Nuclei of Actively Star-forming Galaxies

We present a systematic survey of multiple velocity-resolved H{sub 2}O spectra using Herschel/Heterodyne Instrument for the Far Infrared (HIFI) toward nine nearby actively star-forming galaxies. The ground-state and low-excitation lines (E {sub up} ≤ 130 K) show profiles with emission and absorption blended together, while absorption-free medium-excitation lines (130 K ≤ E {sub up} ≤ 350 K) typically display line shapes similar to CO. We analyze the HIFI observation together with archival SPIRE/PACS H{sub 2}O data using a state-of-the-art 3D radiative transfer code that includes the interaction between continuum and line emission. The water excitation models are combined with information on the dust and CO spectral line energy distribution to determine the physical structure of the interstellar medium (ISM). We identify two ISM components that are common to all galaxies: a warm (T{sub dust}∼40--70 K), dense (n(H)∼10{sup 5}--10{sup 6} cm{sup −3}) phase that dominates the emission of medium-excitation H{sub 2}O lines. This gas phase also dominates the far-IR emission and the CO intensities for J{sub up}>8. In addition, a cold (T{sub dust}∼20--30 K), dense (n(H)∼10{sup 4}--10{sup 5} cm{sup −3}), more extended phase is present. It outputs the emission in the low-excitation H{sub 2}O lines and typically also produces the prominent line absorption features. For the two ULIRGs in our sample (Arp 220 and Mrk 231) an even hotter and more compact (R {sub s} ≤ 100 pc) region is present, which is possibly linked to AGN activity. We find that collisions dominate the water excitation in the cold gas and for lines with E{sub up}⩽300 K and E{sub up}⩽800 K in the warm and hot component, respectively. Higher-energy levels are mainly excited by IR pumping.

79 ASTRONOMY AND ASTROPHYSICS↗

Brief communication: Decadal changes in topography, surface water and subsurface structure across an Arctic coastal tundra site

Abstract. In ice-rich polygonal tundra, spatiotemporal heterogeneity in ground-ice melt reshapes topography, impacting infrastructure, water and carbon cycles. This study evaluates changes in topography and subsurface structure at a coastal Arctic site by comparing data from two surveys conducted a decade apart. Each survey includes electrical resistivity tomography, active layer thickness, photogrammetry, and topographic data. Results reveal subsidence and decrease in permafrost table elevation with varying intensity and spatial distribution across polygons, alongside diverse thermal-hydrological responses, such as thermokarst pool formation in high-centered-polygons and more even subsidence in flat-centered-polygons. The study also underscores the value and limitations of sporadic surveys.

Bachman, Jonathan A↗

Refined views of ancient ocean chemistry: Tracking trace element incorporation in pyrite framboids using atom probe tomography

The trace element chemistry of pyrite can be used to determine the origin, timing, and conditions of formation of ore deposits; as a vectoring tool for mineral exploration; and to determine the evolution of the Earth’s oceanic and atmospheric chemistry. However, little is known about whether trace elements are held with the pyrite structure or within nano-inclusions of other phases. This distinction is important for two primary reasons. First, trace element incorporation into the pyrite structure can affect the partitioning of other trace elements. Second, if trace elements are held within nano-inclusions, the partition coefficient of the mineral phases that make up the nano-inclusion, rather than pyrite, are the critical consideration in related interpretations. Previous studies addressing this topic have used laser ablation inductively coupled plasma mass spectrometry; however, the resulting data do not provide sufficient spatial resolution to delineate trace element distributions unless the inclusions are large. Further, they use these flat element profiles in time resolved laser ablation output graphs to argue that pyrite trace element content provides a direct relationship between trace element content of seawater and pyrite trace element content. To improve resolution, we have used atom probe tomography to characterize trace element distributions in pyrite framboids from the Cariaco Basin and Demerara Rise in three-dimensions at sub-nanometer resolution. Manganese was found to be concentrated in the pyrite nanocrystal part of the original framboid structure. In contrast, Ni was mostly found along the grain boundary, though it still appeared to be contained within the pyrite structure. Copper was concentrated in later pyrite overgrowths, and As varied in its location. These observations suggest that some important trace elements are incorporated into pyrite during early diagenesis, even in euxinic settings dominated by water-column pyrite formation. Statistical analysis was used to determine whether trace elements were incorporated in the lattice or within nanoscale inclusions (referred to here are nano-inclusions). We found that As, Ni, Cu, and Mn were commonly held within the pyrite structure, but As, Ni, and Cu can also be held as nano-inclusions or within grain interfaces. Incorporation of As is known to enhance the incorporation of other trace elements and in this case appears to correlated to elevated Ni and Cu concentrations in the Cariaco Basin samples. Furthermore, understanding these relationships strongly impacts our ability to utilize pyrite trace metal concentrations to analyze and quantify early ocean chemistry and its evolution through time.

54 ENVIRONMENTAL SCIENCES↗

A Nonstationary and Non-Gaussian Moving Average Model for Solar Irradiance

Historically, power has flowed from large power plants to customers. Increasing penetration of distributed energy resources such as solar power from rooftop photovoltaic has made the distribution network a two-way-street with power being generated at the customer level. The incorporation of renewables introduces additional uncertainty and variability into the power grid. Distribution network operation studies are being adapted to include renewables; however, such studies require high quality solar irradiance data that adequately reflect realistic meteorological variability. Data from satellite-based products are spatially complete, but temporally coarse, whereas solar irradiances exhibit high frequency variation at very fine timescales. We propose a new stochastic method for temporally downscaling global horizontal irradiance (GHI) to 1 min resolution, but we do not consider the spatial aspect due to limited availability of the in situ irradiance measurements. Solar irradiance's first and second-order structures vary diurnally and seasonally, and our model adapts to such nonstationarity. Empirical irradiance data exhibits highly non-Gaussian behavior; we develop a nonstationary and non-Gaussian moving average model that is shown to capture realistic solar variability at multiple timescales. We also propose a new estimation scheme based on Cholesky factors of empirical autocovariance matrices, bypassing difficult and inaccessible likelihood-based approaches. The model is demonstrated for a case study of three locations that are located in diverse climates through the United States. The model is compared against competitors from the literature and is shown to provide better uncertainty and variability quantification on testing data.

Cholesky factor↗

Distributed Cooperative Control of Wind Farms with On-Site Battery Energy Storage Systems

This chapter studies the output power regulation in wind farms consisting of doubly-fed induction generator wind turbines, one of the most popular generator configurations in modern multi-MW wind industry, equipped with on-site battery energy storage systems. Traditionally, wind farms were operated as standalone units or were equipped with a central, large-scale, energy storage system. In fact, most of the existing control designs for hybrid wind-storage applications are centralized, where the central unit collects the measured data from all wind turbines and storage systems (if they exist) and compares with the load demand to generate the reference power for each wind turbine controller. Those centralized setups or control structures do not fully exploit the flexibility and locality of the on-site energy storage systems in a wind farm. Moreover, the storage functionality is lost if the central storage system is broken down, while in a distributed architecture, a failure only affects individual on-site storage systems and the others will still operate. Therefore, on-site storage systems and distributed control designs need to be developed for wind farms to provide regulation services for the grid. An approach to tackle that challenge will be presented in this chapter.

17 WIND ENERGY↗

Exploring the Structure of the Bound Proton with Deeply Virtual Compton Scattering

In the past two decades, deeply virtual Compton scattering of electrons has been successfully used to advance our knowledge of the partonic structure of the free proton and investigate correlations between the transverse position and the longitudinal momentum of quarks inside the nucleon. Meanwhile, the structure of bound nucleons in nuclei has been studied in inclusive deep-inelastic lepton scattering experiments off nuclear targets, showing a significant difference in longitudinal momentum distribution of quarks inside the bound nucleon, known as the EMC effect. In this work, we report the first beam spin asymmetry (BSA) measurement of exclusive deeply virtual Compton scattering (DVCS) off a proton bound in $^4$He. The data used here were accumulated using a $6$ GeV longitudinally polarized electron beam incident on a pressurized $^4$He gaseous target placed within the CLAS spectrometer in Hall-B at the Thomas Jefferson National Accelerator Facility. Here, the azimuthal angle ($\phi$) dependence of the BSA was studied in a wide range of virtual photon and scattered proton kinematics. The $Q^2$, $x_B$, and t dependencies of the BSA on the bound proton are compared with those on the free proton. In the whole kinematical region of our measurements, the BSA on the bound proton is smaller by 20\% to 40\%, indicating possible medium modification of its partonic structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A unified neural-network framework for nucleon imaging from numerical simulations of QCD

Parton distributions encode the momentum-space structure and, in their generalizations, the spatial tomography of quarks and gluons inside hadrons, the building blocks of visible matter. We present a unified neural-network approach that learns these distributions directly from matrix elements calculated via numerical simulations of quantum chromodynamics (QCD) on the lattice by fitting two complementary inputs simultaneously: data matched to physical quantities via known momentum-space and coordinate-space formalisms. Utilizing data from both methods stabilizes the extraction and mitigates biases that can arise when either is used alone. We validate the method on controlled mock data and apply it to lattice-QCD matrix elements to extract parton distribution functions (PDFs). We show benefits of such an approach for determining the physical quantities. We further extend the framework to zero-skewness generalized parton distributions and demonstrate nucleon tomography within the same neural-network parameterization. Our results provide an adaptable and systematically improvable approach for extracting partonic distributions from Euclidean correlators. It can incorporate polarization, additional channels, and future experimental constraints from current and future facilities, such as the Electron-Ion Collider.

Hadronic Spectroscopy↗

Disentangling the Impacts of Microtopography and Shrub Distribution on Snow Depth in a Subarctic Watershed: Toward a Predictive Understanding of Snow Spatial Variability

Snow plays a critical role in carbon cycling, vegetation dynamics, and permafrost hydrology at high latitudes by influencing surface energy exchange. Predicting snow distribution patterns is essential for understanding the evolution of Arctic ecosystems, yet scaling process-level knowledge to landscape predictions remains challenging. Here, we analyze snow depth (2019 and 2022), terrain elevation, and vegetation height from a watershed on the Seward Peninsula, Alaska, to examine how topography and shrubs shape snow redistribution across spatial scales. We find that snow depth is strongly coupled to terrain at scales below ∼60 m but becomes increasingly decoupled at larger scales. The topographic model of snow depth variation, which transforms terrain data to align with these scale-dependent snow patterns, is well correlated with local snow depth variations (linear fit R 2 > 0.5 for 85% of 100-m patches). A machine learning reconstruction of shrub canopy snow trapping reveals a simple exponential relationship between canopy structure and snow accumulation ( R 2 = 0.59), highlighting the combined influence of topography and vegetation on snow distribution. Together, these empirical relationships capture much of the observed snow variability in the watershed ( R 2 = 0.49, root mean square error (RMSE) = 30 cm), though systematic limitations persist in areas of strong scour and at coarser scales where wind-terrain interactions are more complex. These findings provide a framework for more efficient snow depth prediction and offer insights to improve snow-vegetation feedback representation in Earth System Models.

54 ENVIRONMENTAL SCIENCES↗

Integrated System Planning: Emerging Software Requirements in the Power Industry

Power system planning software remains fragmented across organizational boundaries, with specialized tools for capacity expansion, production cost modeling, power flow, and dynamic analysis operating on incompatible data models and assumptions. This article argues that the fragmentation is not merely a technical problem but a predictable consequence of Conway's law: software architectures mirror the departmental structures within which they are developed. Regulatory milestones like Federal Energy Regulatory Commission (FERC) Order 888 formalized these divisions, but the roots trace back to the distinct engineering disciplines-mechanical, chemical, and electrical-that staffed generation and transmission planning departments in vertically integrated utilities. As the industry moves toward integrated system planning (ISP) that coordinates generation, transmission, and distribution investment decisions, the software ecosystem must evolve accordingly. We identify five categories of software requirements to enable this transition: coherent data inputs decoupled from individual applications, unified and extensible data schemas, modular component representations that support multiple abstraction levels, lifecycle management of planning datasets, and well-defined application programming interface (API) contracts that separate data exchange from algorithmic control. We examine how these requirements interact with three common workflow patterns-serial gate clearing, sequential multiapplication, and convergence oriented-and discuss the interface design principles each demands. We then outline a vision for platform-based planning architectures where specialized analytical services compose through standardized interfaces and where artificial intelligence (AI)/machine learning (ML) tools augment decision support within a disciplined software infrastructure. The practices proposed here offer a path from today's siloed tool collections toward collaborative planning ecosystems capable of handling the complexity of modern power system transformation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Using Structured Intelligence Graph (STIG) to protect our critical infrastructure against cyber attacks [Poster]

STIG is a revolutionary cybersecurity tool developed by researchers at the U. S. Department of Energy's Idaho National Laboratory and it is a software that allows utility owners and operators to easily visualize, create, and edit cyberthreat intelligence information. STIG uses Structured Threat Information eXpression (STIX) and converts complex data on cybersecurity vulnerabilities into a visualization that is easy to understand and act on. With STIG, utility owners and operators have a common system for sharing threat intelligence information, thus increasing the chances of detecting and mitigating cyber exploits before they lead to a cyberattack.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spectrum and extension of the inverse-Compton emission of the Crab Nebula from a combined Fermi -LAT and H.E.S.S. analysis

The Crab Nebula is a unique laboratory for studying the acceleration of electrons and positrons through their non-thermal radiation. Observations of very-high-energy γ rays from the Crab Nebula have provided important constraints for modelling its broadband emission. We present the first fully self-consistent analysis of the Crab Nebula’s γ-ray emission between 1 GeV and ∼100 TeV, that is, over five orders of magnitude in energy. Using the open-source software package GAMMAPY, we combined 11.4 yr of data from the Fermi Large Area Telescope and 80 h of High Energy Stereoscopic System (H.E.S.S.) data at the event level and provide a measurement of the spatial extension of the nebula and its energy spectrum. We find evidence for a shrinking of the nebula with increasing γ-ray energy. Furthermore, we fitted several phenomenological models to the measured data, finding that none of them can fully describe the spatial extension and the spectral energy distribution at the same time. Especially the extension measured at TeV energies appears too large when compared to the X-ray emission. Our measurements probe the structure of the magnetic field between the pulsar wind termination shock and the dust torus, and we conclude that the magnetic field strength decreases with increasing distance from the pulsar. We complement our study with a careful assessment of systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗