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At least 37 records · Page 2

Stability of aqueous neodymium complexes in carbonate-bearing solutions from 100–600 °C

Rare earth element exploration requires a quantitative understanding of factors governing their mobilization and economic concentration. However, the behavior of rare earth elements in carbonate- bearing hydrothermal fluids associated with carbonatite-hosted deposits is poorly understood, and conflicting mechanisms of rare earth transport by anionic ligands and alkali behavior have been described. Here, we report quantitative data to characterize the role of carbonate-bearing solutions in the hydrothermal mobilization of neodymium. Solubility studies of neodymium phosphate were performed at temperatures ranging from 100 to 600 °C in carbonate-bearing solutions. The thermodynamic data determined for the predominant complex were used to model the separation of neodymium from thorium in a simple flow-through system based on fluid and mineral compositions characteristic of carbonatite deposits. Our data suggest that neodymium transport is controlled by the stability of the carbonate species NdCO 3 OH o , and at temperatures of 500–600 °C, the concentrations of neodymium in solutions can reach ~1000 ppm.

58 GEOSCIENCES↗

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗

Analytical simulation of meander morphology from equilibrium to long-term evolution: Impacts of channel geometry and vegetation-induced coarsening

This study introduces an innovative approach to modeling meandering river morphology, integrating and investigating the effects of geometric characteristics and vegetation-induced channel coarsening. The developed comprehensive framework combines several advanced techniques: Genetic Programming for refining the scour factor of transverse bed slope, a Leaf Area Index (LAI)-enhanced analytical model for quantifying vegetative flow resistance, and an upstream-weighted moving average method for efficient approximation of the convolution integral in meander migration calculations. The model is validated against both an idealized Kinoshita meander and a natural bend of the Tumen River (China) in equilibrium, demonstrating its robustness across diverse scales and conditions. The model's ability to simulate the long-term evolution, including cutoff events, provides valuable insight for river management strategies. The current findings demonstrate that channel geometry, particularly width-to-depth ratio, plays a dominant role in meander evolution, with wider channels prone to more complex and rapid morphological changes. Vegetation effects are most pronounced in channels with moderate width-to-depth ratios, where they can significantly influence migration rates and bed topography. A combination of channel widening and deepening, coupled with strategic vegetation management, can effectively enhance navigability while maintaining channel stability in the studied Tumen River reach. Sensitivity analyses highlight the complex interplay between hydraulic conditions, sediment characteristics, and vegetation in shaping river morphology. This research advances understanding of the multifaceted nature of meandering river systems and offers practical tools for informed decision-making in river engineering and environmental management, particularly in the context of climate change and increasing anthropogenic pressures on fluvial ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Remote quantification of Cm(III) and HNO 3 by fluorescence spectroscopy and chemometrics

A unique approach to remotely quantify Cm(III) (0–100 µg mL −1 ) in HNO 3 (1–12 M) using steady-state laser fluorescence spectroscopy and multivariate regression models was developed. Photoluminescence is amenable to remote measurements using fiber-optic cables and is sensitive to numerous lanthanide and actinide species. In-line measurements can provide feedback to support complex processing in harsh environments (e.g., hot cells) to help guide and optimize radiochemical separations. In this work, Cm(III) spectra were acquired remotely in a glove box as a function of HNO 3 concentration to better understand spectral characteristics and evaluate the utility of multivariate regression models in this system. Furthermore, the Cm(III) fluorescence peak shape, width, position, and intensity changed significantly as a function of HNO 3 concentration, likely because of the displacement of emission quenching inner-sphere water molecules and complexation with nitrate ions. Despite significant covariance and nonlinearity in the data, a D-optimal design strategy successfully minimized training set sample size and was used to build effective partial least squares regression models for Cm(III) and HNO 3 concentrations without a priori knowledge of solution conditions. Chemometrics for modeling complex fluorescence spectra are promising and may find widespread applicability for online analysis in numerous chemical systems found in the nuclear field.

Actinide↗

Coincident learning for beam-based rf station fault identification using phase information at the SLAC linac coherent light source

Anomalies in radio-frequency (rf) stations can result in unplanned downtime and performance degradation in linear accelerators such as SLAC’s Linac Coherent Light Source (LCLS). Detecting these anomalies is challenging due to the complexity of accelerator systems, high data volume, and scarcity of labeled fault data. Prior work identified faults using beam-based detection, combining rf amplitude and beam position monitor data. Due to the simplicity of the rf amplitude data, classical methods are sufficient to identify faults, but the recall is constrained by the low-frequency and asynchronous characteristics of the data. In this work, we leverage high-frequency, time-synchronous rf phase data to enhance anomaly detection in the LCLS accelerator. Due to the complexity of phase data, classical methods fail, and we instead train deep neural networks within the Coincident Anomaly Detection (CoAD) framework. We find that applying CoAD to phase data detects nearly 3 times as many anomalies as when applied to amplitude data, while achieving broader coverage across rf stations. Furthermore, the rich structure of phase data enables us to cluster anomalies into distinct physical categories. Through the integration of auxiliary system status bits, we link clusters to specific fault signatures, providing additional granularity for uncovering the root cause of faults. We also investigate interpretability via Shapley values, confirming that the learned models focus on the most informative regions of the data and providing insight for cases where the model makes mistakes. This work demonstrates that phase-based anomaly detection for rf stations improves both diagnostic coverage and root cause analysis in accelerator systems and that deep neural networks are essential for effective analysis.

Accelerator Physics (physics.acc-ph)↗

Krylov complexity in mixed phase space

We investigate the Krylov complexity of thermofield double states in systems with mixed phase space, uncovering a direct correlation with the Brody distribution, which interpolates between Poisson and Wigner statistics. Our analysis spans two-dimensional random matrix models featuring (I) GOE-Poisson and (II) GUE-Poisson transitions and extends to higher-dimensional cases, including a stringy matrix model (GOE-Poisson) and the mass-deformed SYK model (GUE-Poisson). Krylov complexity consistently emerges as a reliable marker of quantum chaos, displaying a characteristic peak in the chaotic regime that gradually diminishes as the Brody parameter approaches zero, signaling a shift toward integrability. These results establish Krylov complexity as a powerful diagnostic of quantum chaos and highlight its interplay with eigenvalue statistics in mixed phase systems.

chaos & nonlinear dynamics↗

In situ coherent x-ray scattering reveals polycrystalline structure and discrete annealing events in strongly coupled nanocrystal superlattices

Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate strong interparticle electronic coupling. While the self-assembly kinetics in these systems have been elucidated and related to the product characteristics, the weak interparticle bonding interactions suggest the superstructures formed could continue to order within the solution long after the primary nucleation and growth have occurred, even though the mechanism of annealing remains to be elucidated. Here, we use a combination of Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy to create real-space maps of supercrystalline order along with a real-time view of the strain fluctuations in aging strongly coupled nanocrystal superlattices while they remain suspended and immobilized in solution. By combining the results, we deduce that the self-assembled superstructures are polycrystalline, initially comprising multiple nucleation sites, and that shear avalanches at grain boundaries continue to increase crystallinity long after growth has substantially slowed. This multimodal approach should be generalizable to characterize a breadth of materials in their native chemical environments, thus extending the reach of high-resolution coherent x-ray characterization to the benefit of a much wider range of physical systems. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

Extraction of Vibration Data with Imaging

To date, the primary sensing technology used to measure the vibration response has been accelerometers and strain gages mounted directly to the structure and using either wired or, more recently, wireless telemetry. Cost issues with these sensors and the associated data acquisition systems typically limit the numbers that are deployed on in situ structures. Although there are a few structures with larger sensing counts that in some cases exceed over 1000 sensors, more typical numbers range from ten to one hundred sensors resulting in low spatial resolution when they are applied to physically large systems. When one considers that nuclear power plant structures usually have complex geometries, material properties, connectivity and boundary conditions, it is clear these current approaches to vibration measurements can only provide limited information about a system’s dynamics response characteristics. As an alternative, many non-contact measurement technologies have emerged, including point wise measurement methods such as Global Positioning System (GPS), microwave interferometry, and laser Doppler vibrometry (LDV), as well as simultaneous full-field measurement methods such as electronic speckle pattern interferometry, holography interferometry, and muon tomography, some of which can provide high spatial resolution measurements. Among these methods, digital video imaging techniques have emerged as a feasible solution for full-field vibration measurements that provide significantly more detailed dynamic response information because every pixel becomes a measurement point. Furthermore, recent advances in image processing and computer vision algorithms have been successfully used to process video data for experimental and operational modal analysis. Such full-field measurements have the potential to significantly improve many current structural assessment procedures including system identification (modal parameter estimation), structural health monitoring, load reconstruction, model validation, and model updating. Furthermore, more recent full-field imaging techniques can be accomplished with relatively low-cost, commercially-available off-the-shelf cameras. However, these measurement procedures have other limitations that must be considered such as the ability to only measure visibly accessible points on a structure and a more limited dynamic range and bandwidth than can be achieved with accelerometers or strain gages.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NGEE Arctic Authorship Guidelines

Authorship Guidelines were developed to help facilitate trust among team members as we span multiple institutions, scientific disciplines, and career stages. NGEE Arctic was built on a foundation of open science, data sharing, and collaboration. In Phase 4 of the project, it was particularly important to keep this foundation in mind as we develop new collaborations across the Arctic. Included in this package is one *.pdf. The Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) project is a research effort to reduce uncertainty in the Department of Energy’s Energy Exascale Earth System Model (E3SM) by developing a predictive understanding of Arctic tundra ecosystems underlain by permafrost and to quantify feedbacks from the Arctic tundra to the Earth system. NGEE Arctic is supported by the Department of Energy's Office of Biological and Environmental Research. Over Phases 1–3, observations made by the NGEE Arctic team across a gradient of permafrost landscapes in Arctic Alaska improved the representation of tundra processes in the land surface component of E3SM (the E3SM Land Model, ELM). Model improvements emphasized unique aspects of permafrost environments and explored reductions in model complexity while retaining predictive power. The Arctic-informed ELM developed by NGEE Arctic has been used to make novel predictions on processes ranging from permafrost thaw to soil biogeochemical cycling to Earth system feedbacks associated with the unique characteristics of tundra plants. In Phase 4, the NGEE Arctic team is evaluating our new predictive understanding under novel conditions across the Arctic domain. In collaboration with partners at long-term pan-Arctic research sites we are examining whether an Arctic-informed ELM can faithfully simulate interactions among surface and subsurface processes at site, regional, and pan-Arctic scales. In turn, we are using variety of tools to dynamically extend and evaluate ELM inference, with an emphasis on data synthesis and pan-Arctic model evaluation, reintegration of code with an evolving E3SM, scaling across heterogeneous Arctic landscapes, and the appropriate representation of the impacts of increasingly frequent Arctic disturbances.

Iversen, Colleen [ORNL] (ORCID:0000000182933450)↗

Considerations for Offshore-Wind-to-Hydrogen Systems in the United States

This presentation investigates the complexities involved in designing and siting offshore wind-to-hydrogen plants across the United States. It examines the integration of offshore wind farms with electrolysis facilities to produce green hydrogen, highlighting the technical, region-specific characteristics, and economic factors that influence project feasibility and success. The study presents four representative regions around the United States, two fixed-bottom locations and two floating locations: the New York Bight, Gulf of Mexico, Gulf of Maine and off the northern coast of California. Additionally, it assesses two energy transmission configurations - centralized onshore and offshore electrolysis - for the years 2025, 2030, and 2035.

ENERGY PLANNING, POLICY, AND ECONOMY,HYDROGEN,WIND↗

Transient Pulse-Response Time-of-Flight Mass Spectrometry for Complex, Deactivating Heterogeneous Catalytic Systems: Application to Ethane Dehydroaromatization

The study of complex, multistep bond-forming and -breaking reactions in heterogeneous catalytic systems often encounters challenges associated with the involvement of large numbers of intermediates among branching pathways. Kinetic information obtained from traditional steady-state measurements can be complemented with that from time-resolved methods to uncover details of the underlying chemistry. Herein, we describe an approach for tracking the complete time-resolved chemical composition (ca. 4–200 u) of a reactor effluent in response to a reactant pulse. We use a six-port rotary valve with a metered sampling loop to pulse reactants at ambient pressure into a flow reactor packed with a catalyst bed within the isothermal region of a heated furnace. The temporal evolution of effluent species is tracked using time-resolved molecular-beam time-of-flight mass spectrometry. We highlight the possibilities that this method has to offer by studying the complex bifunctional mechanism of ethane dehydroaromatization over an HZSM-5-supported platinum catalyst. We demonstrate that energy-tunable ionization sources, which facilitate isomer resolution, enable the measurement of the full mass spectral time-dependent system response. This includes the evolution of major products and mechanistically relevant reactive intermediates such as 1,3-butadiene and cyclopentadiene; these species have not previously been observed from this reaction. In additional studies, we also assess the role of platinum in the catalyst by examining temporal responses to ethane and ethylene feeds. Results show that two temporally distinct formation pathways exist for methane and benzene, and that their importance depends on both catalyst composition and reactant identity. Additionally, characteristics of catalyst deactivation are uniquely observable in the time-resolved mass spectral response, including the selective deactivation of a benzene formation pathway. The combination of time-of-flight mass spectrometry with tunable ionization enables the simultaneous observation of all effluents in a complex mixture of intermediates with isomer/isobar differentiation capabilities that can be applied to any complex reaction system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Counting topological interface modes using simplicial characteristic classes

A computational approach for predicting the number of topological interface modes (TIMs) in hermitian systems using the spectral flow—monopole correspondence is presented. The number of TIMs is determined by calculating the Chern number of a complex line bundle of local polarisation vectors over a phase space sphere surrounding a Weyl point. The Chern number is computed by constructing the simplicial first Chern class of a discrete vector bundle on a simplicial mesh. This approach is gauge invariant, derivative free, structure preserving, and robust to noise. The algorithm is shown to reproduce the expected number of TIMs for the case of equatorial fluid waves and the topological Langmuir cyclotron wave. The possibility of using this algorithm to analyse experimental measurements of bulk wave polarisations and predict the associated number of TIMs is explored in a synthetic example.

discrete vector bundles↗

Benchmarking Density Functional Theory Methods for Efficient Calculations of a Strongly Correlated Li 1– x Ni 1– y O 2−δ System

Transition metal oxides (TMOs), such as LiNiO 2 , are promising candidates for energy storage and electronic devices due to their unique electronic properties, exceptional physical and chemical characteristics, and ability to adopt multiple oxidation states. However, accurately predicting their properties using mean-field density functional theory (DFT) is challenging due to the presence of strongly correlated d-electrons and the complex interplay between their structural, electronic, and magnetic responses. These challenges are further exacerbated by the need to model defects, surfaces, and interfaces, which require computationally efficient, large-scale simulations. To address these issues, we carry out a benchmark study on the Li 1–x NiO 2 system, evaluating the performance of several popular functionals. Our findings demonstrate that combining SCAN functional relaxation with single-step HSE calculations provides a practical and scalable computational strategy. This approach balances accuracy and efficiency, enabling high-throughput simulations of strongly correlated TMOs and improved predictive modeling capability of TMOs for practical applications.

25 ENERGY STORAGE↗

Enabling fast discharge of Li-ion batteries via electrolyte formulations for urban air mobility applications

High-power discharge requirements are critical for lithium-ion batteries (LIBs) used in electric Vertical Takeoff and Landing (eVTOL) vehicles that are increasingly considered in urban mobility. This investigation places a particular emphasis on understanding the impact of electrolytes on discharge processes and rate capability. We aim to compare the discharge behavior of LiBs using a conventional electrolyte (Gen 2: 1.2 M LiPF 6 in EC:EMC) and the dual salt LiTFSI-LiBOB-based electrolyte. Here we carefully examine the profiles of charging and discharging, the behavior during extended cycles, impedance spectroscopy results, and the characteristics of the electrode surface. Our research findings demonstrate the complex relationship between the composition of electrolytes and the specific high-power discharge requirements of electric vertical takeoff and landing (eVTOL) systems. This research highlights the importance of customizing electrolyte compositions to optimize energy storage density while simultaneously enabling higher power extraction to enhance performance in short-range electric aviation.

25 ENERGY STORAGE↗

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

Here, we present a perspective on recent progress in machine-learning (ML) force-field approaches for large-scale Landau–Lifshitz–Gilbert (LLG) simulations of metallic spin systems. Building on a generalization of the Behler–Parrinello (BP) architecture originally developed for quantum molecular dynamics, we develop scalable and transferable ML models that faithfully capture the complex, environment-dependent electron-mediated exchange fields characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders—such as the 120° and tetrahedral states—on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green’s-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

Descriptors↗

Machine learning-driven predictive resource management in complex science workflows

Here, the collaborative efforts of large communities in science experiments, often comprising thousands of global members, reflect a monumental commitment to exploration and discovery. Recently, advanced and complex data processing has gained increasing importance in science experiments. Data processing workflows typically consist of multiple intricate steps, and the precise specification of resource requirements is crucial for each step to allocate optimal resources for effective processing. Estimating resource requirements in advance is challenging due to a wide range of analysis scenarios, varying skill levels among community members, and the continuously increasing spectrum of computing options. One practical approach to mitigate these challenges involves initially processing a subset of each step to measure precise resource utilization from actual processing profiles before completing the entire step. While this two-staged approach enables processing on optimal resources for most of the workflow, it has drawbacks such as initial inaccuracies leading to potential failures and suboptimal resource usage, along with overhead from waiting for initial processing completion, which is critical for fast-turnaround analyses. In this context, our study introduces a novel pipeline of machine learning models within a comprehensive workflow management system, the Production and Distributed Analysis (PanDA) system. These models employ advanced machine learning techniques to predict key resource requirements, overcoming challenges posed by limited upfront knowledge of characteristics at each step. Accurate forecasts of resource requirements enable informed and proactive decision-making in workflow management, enhancing the efficiency of handling diverse, complex workflows across heterogeneous resources.

97 MATHEMATICS AND COMPUTING↗

Maps of growing season gross primary production and net ecosystem exchange for Council Road Mile Marker 71, Seward Peninsula, Alaska, [2017-2023]

This data archive is in support of the Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) publication "Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape", by Murphy et al. (2025a). Murphy et al. (2025a) evaluated whether incorporating observed Arctic vegetation heterogeneity into ELM, the land model of the Department of Energy’s Energy Exascale Earth System Model (E3SM), improved simulations of tundra carbon cycling. The associated model archive can be found at Murphy et al. (2025b). The study focused on the spatial patterns and net landscape-level growing season productivity and carbon uptake. As part of this evaluation, observationally derived maps of average growing season (June–August) net ecosystem exchange (NEE) and gross primary production (GPP) were developed for the same domain. These maps, which form the dataset described here, integrate eddy covariance flux tower, remote sensing, and vegetation community data to provide spatially explicit benchmarks for model evaluation. The maps provide spatially explicit estimates of average growing season NEE and GPP across 13 tundra vegetation communities within the study domain. By combining flux tower observations with Airborne Visible-Infrared Imaging Spectrometer-Next Generation (AVIRIS-NG) hyperspectral imagery and drone-based normalized difference vegetation index (NDVI), these maps capture the heterogeneity of carbon fluxes associated with different Arctic vegetation types. While they represent average seasonal conditions rather than interannual variability, the maps provide a unique dataset for evaluating model performance, comparing vegetation community contributions to landscape-scale carbon cycling, and supporting regional analyses of Arctic carbon dynamics. This data archive contains 5 m resolution maps of vegetation communities, vegetation community average growing season GPP, and vegetation community average growing season NEE (three *.tif files), a User’s Guide (*pdf file), and Table 1 of the User’s Guide displaying vegetation community coverage and average growing season NEE and GPP values (*.csv file).

Murphy, Bailey [ORNL] (ORCID:0000000203995221)↗

Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape: Modeling Archive

This modeling archive is in support of the Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) publication "Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape", by Murphy et al. (2025). This archive contains model input files and outputs from landscape-scale simulations conducted using ELM, the land model component of the Department of Energy’s Energy Exascale Earth System Model (E3SM), at the Council NGEE Arctic field site (Council Road mile marker 71) on Alaska’s Seward Peninsula. Input data and model output from two sets of ELM simulations are provided. The first set of simulations were conducted with the two default ELM Arctic plant functional types (PFTs; broadleaf deciduous boreal shrub and a C3 grass) and the second set of simulations were conducted with a set of nine Arctic-specific PFTs including nonvascular mosses and lichens, graminoids, forbs, evergreen dwarf shrubs, three height classes of deciduous shrubs (dwarf, low, and low to tall), and deciduous alder shrubs (Sulman et al., 2021). Parameter names and major parameter changes in the Arctic-specific PFT configuration are described in Sulman et al. (2021) and archived in the Sulman et al. (2021) dataset (see below). Simulations were spatially explicit, covering an approximately 6.4X3.3 km domain at the Council site with a spatial resolution of 100 m for a total of 2,112 simulated grid cells under each ELM PFT configuration. The modeling archive contains meteorological forcing (seven *.nc files and one *.txt file), a domain definition file (one *.nc files), land surface configuration files (two *.nc files), parameter files (two *.nc files), annual ELM output files spanning 1980-2014 (68 *.nc files), and a User’s Guide (*pdf file). Additional information on the provided files is in the “Modeling Archive Contents” section of the User’s Guide. Model outputs are aggregated to the column scale (i.e. PFT-specific outputs are not provided here).

Murphy, Bailey [ORNL] (ORCID:0000000203995221)↗