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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Oak Ridge National Laboratory Thermoplastic Composite Joining of Pultruded Continuous Fiber Spars for Multi-Functional Battery Enclosure

Oak Ridge National Laboratory (ORNL) worked with DowAksa Industry to investigate the potential of using PA66 material to produce larger composite parts, transcending the limitations of traditional presses. The project aimed to develop a suitable material for printing battery boxes using Nylon 66 infused with 40 wt.% carbon fiber, compatible with the ORNL Additive Manufacturing and Compression Molding (AM-CM) system. However, even with extensive work, it was concluded that the material is not compatible with the AMCM process and suitable for joining using compression technique. Main reason for the incompatibility were found to be very high crystallinity of the PA66 grade chosen for this work. To improve printability, a modifier (proprietary) was added to decrease crystallinity, but this led to reduced thermal stability and adhesion issues.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measurements of the electron energy distribution function in partially magnetized low temperature plasmas

While Langmuir probes (LPs) are relatively simple and inexpensive plasma diagnostics for the electron density, temperature, and the electron energy distribution function (EEDF), the interpretation of the measured current–voltage (I–V) characteristic is complicated considerably by the presence of a magnetic field. In regimes where the electron gyroradius is comparable to the probe radius, the electron flux to the probe surface is retarded by reduced mobility across field lines and can no longer be described by a thermal model. Predicting the current collected by the probe in these regimes requires accurate estimates of the plasma diffusion coefficients, which are usually difficult to obtain. In this work, we measure electron energy distribution functions in E×B plasmas with magnetized electrons and non-magnetized ions in argon and krypton gases, using both a LP and laser Thomson scattering (LTS) at various magnetic fields. Using the LTS measurements to provide a robust benchmark for comparison, we compare existing theories describing the flux to the probe under magnetized conditions. We find that even when the electron gyroradius associated with the effective electron temperature is small compared to the probe radius, the EEDF computed using classical probe theory is still robust at energies higher than the energy at which the gyroradius becomes larger than the probe size. For plasmas that are not strongly non-Maxwellian, we formulate a method to extract robust density and temperature measurements using physics-informed fitting techniques to analyze EEDFs computed using classical theory.

Devin, E. G. [Princeton Plasma Physics Laboratory ↗
DOE OSTI2025

Meteorological Variables and Energy Fluxes at the Pumphouse Site, Crested Butte, CO 2017-2019

This data contains output from the pumphouse eddy covariance tower that includes shortwave radiation, longwave radiation, net radiation, air temperature, relative humidity, as well as sensible, latent, and ground heat fluxes. Also included is calculated evapotranspiration from the latent heat flux and the latent heat of vaporization. All data are on a daily timestep and displayed in Mountain Time. The data has been processed, and Quality Assurance / Quality Control (QA/QC) was done, but any daily gaps in the data have not been filled in. This research was funded by the Department of Energy and performed as part of the Watershed Function Scientific Focus Area. This research aimed to constrain evapotranspiration in a high-elevation catchment.The dataset includes one comma-separated values (CSV) data file (EddyCovariance_MeteorlogicalVariables_CrestedButtePumphouse.csv). Additionally, three metadata CSV files are included: (1) location metadata file (locations.csv), which contains location metadata and coordinates; (2) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and (3) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Geophysical survey associated with NEON AOP survey, East River, CO 2018

The package contains data layers developed and used in Falco et al. 2024: “EcoImaging: Advanced Sensing to Investigate Plant and Abiotic Hierarchical Spatial Patterns in Mountainous Watersheds". The package is part of the DOE Watershed Function Science Focus Area (SFA) project and includes geophysical measurements collected at the East River, Colorado, in conjunction with the National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) survey conducted in June 2018. This dataset provide soil geophysical information and were used to investigate soil-plant relationships. The dataset consists of: - NEON_2018_EMI_survey.zip: the electromagnetic induction (EMI) survey as shape-file; - NEON_plot_TDR.csv: plot‑level data from Time‑Domain Reflectometry (TDR) measurements, providing: * volumetric water content (VWC) in percent (%); * soil temperature in degrees Celsius (°C); - file level metadata (flmd.csv) - data dictionary (dd.csv) file This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2025

Morphology Effects on Free Energies of Proton-Coupled Electron Transfer in Polyoxotungstates

Polyoxotungstates have previously been established to facilitate the hydrogenation of small molecule substrates via hydrogen atom transfer from reactive hydroxyl groups formed at the assembly surface. Understanding structure−function relationships that dictate the thermochemistry and kinetics of protoncoupled electron transfer is key to controlling this chemistry. In this work, we combine comprehensive electrochemical experiments and density functional theory calculations to address how different polyoxotungstate morphologies, specifically W 6 O 19 −2 , W 10 O 32 −4 , SiW 12 O 40 −4 , and P 2 W 18 O 62 −6 , affect the bond dissociation free energies of surface hydroxides (BDFE(O−H)) formed upon reduction of the assembly in acidic media. Our results reveal increasing hydroxide bond strengths with increasing cluster size, and that anisotropic cluster geometries result in substantial thermodynamic differentiation of H-binding sites. We demonstrate an excellent agreement between theory and experiments on the reported BDFE(O−H) values and, importantly, we elucidate how cluster size and shape affect electronic properties (local charges and frontier molecular orbitals), giving rise to sites with increased preference for hydrogen binding, demonstrated in higher BDFE(O−H). Overall, this work aids the understanding and design of polyoxometalates exhibiting surface sites with tailored interaction strengths.

anions↗
DOE OSTI2026

Location Identifiers, Metadata, and Map for Field Measurements at the East-Taylor Watershed Community Observatory, Colorado, USA (Version 3.3)

This dataset contains identifiers, metadata, and a map of the locations where field measurements have been conducted at the East-Taylor Watershed Community Observatory located in the Upper Colorado River Basin, United States. This is version 3.3 of the dataset and replaces the prior version 3.2 (see below for details on changes between the versions). Dataset description: The East River-Taylor Watershed is the primary field site of the Watershed Function Scientific Focus Area (WFSFA) and the Rocky Mountain Biological Laboratory. Researchers from several institutions generate highly diverse hydrological, biogeochemical, climate, vegetation, geological, remote sensing, and model data at the East-Taylor Watershed in collaboration with the WFSFA. Thus, the purpose of this dataset is to maintain an inventory of the field locations and instrumentation to provide information on the field activities in the East-Taylor Watershed and coordinate data collected across different locations, researchers, and institutions. The dataset contains (1) a README file with information on the various files, (2) three csv files describing the metadata collected for each surface point location, plot and region registered with the WFSFA, (3) csv files with metadata and contact information for each surface point location registered with the WFSFA, (4) a csv file with with metadata and contact information for plots, (5) a csv file with metadata for geographic regions and sub-regions within the watershed, (6) a compiled xlsx file with all the data and metadata which can be opened in Microsoft Excel, (7) a kml map of the locations plotted in the watershed which can be opened in Google Earth, (8) a jpg image of the kml map which can be viewed in any photo viewer, and (9) a zipped file with the registration templates used by the SFA team to collect location metadata. The zipped template file contains two csv files with the blank templates (point and plot), two csv files with instructions for filling out the location templates, and one compiled xlsx file with the instructions and blank templates together. Additionally, the templates in the xlsx include drop down validation for any controlled metadata fields. Persistent location identifiers (Location_ID) are determined by the WFSFA data management team and are used to track data and samples across locations. Dataset uses: This location metadata is used to update the Watershed SFA’s publicly accessible Field Information Portal (an interactive field sampling metadata exploration tool; https://wfsfa-data.lbl.gov/watershed/), the kml map file included in this dataset, and other data management tools internal to the Watershed SFA team. Version Information: The latest version of this dataset publication is version 3.3. This version contains 167 new point locations, 1 new plot, and 2 new geographic regions. Overall, there are a total of 1439 point locations, 75 plots, and 54 geographic regions. Additionally, the kml map of locations and image now includes two boundaries (Upper Ohio Creek (UO) and Carbon Creek (CA)) outside of the East River watershed (USGS HUC-10) and accompanying stream network that represents areas of focus. Refer to methods for further details on the version history. This dataset will be updated on a periodic basis with new measurement location information. Researchers interested in having their East-Taylor Watershed measurement locations added to this list should reach out to the WFSFA data management team at wfsfa-data@googlegroups.com. Acknowledgments: Please cite this dataset if using any of the location metadata in other publications or derived products. If using the location metadata for the 2018 NEON hyperspectral campaign, additionally cite Chadwick et al. (2020). doi:10.15485/1618130. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. Part of this work was performed at SLAC Accelerator Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-76SF00515.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2024

Logistic function as a characteristic of multipactor development

Simulations of multipacting with or without space charge effect bring out a different behavior of particle number growth, namely, the exponential growth of particle number in the simulations without space charge effect and the saturation of particle number (or collision and emission currents) when space charge is considered. That creates a certain confusion in evaluation and comparison of overall danger of multipactor between the approaches. On the other hand, both growth rate and total multipactor current loading at saturation are important for multipactor barriers evaluation. It was noticed and then verified that the logistic function, widely used in chemistry, biology, and ecosystem study, reproduces the particle number growth curves remarkably well. The function contains the parameters, which can be interpreted as particle number growth rate and multipactor current saturation level, so both become correlated and obtained simultaneously in one run. In this work it is shown how the logistic function can be used for characterization of the multipactor barriers and how it can be used for possible reduction of simulation time in the simulations with space charge effect.

Romanov, Gennady↗
DOE OSTI2026

A comprehensive first-principles study of the effects of the exchange-correlation functional and magnetism on defect and diffusion properties of the CoCrNi medium-entropy alloy

The present work is a novel, systematic study of the effect of density functional theory input parameters on the vacancy formation energy (VFE), migration barrier for diffusion, and electronic structure for each element in the CoCrNi medium-entropy alloy (MEA). In particular, the novelties include: (1) calculating the aforementioned properties of Co, Cr, or Ni, in the CoCrNi MEA using magnetic and non-magnetic states, and two versions of the generalized gradient approximation: Perdew, Burke, and Ernzerhof (PBE) and the PBE version for solids (PBEsol), and (2) a detailed comparison of 0 K activation energy to experimental creep activation energies. First-principles calculations at 0 K are performed using the Vienna ab-initio simulation package. Special quasirandom structures (SQS) and Widom-type substitution are employed. For each element, Co, Cr, or Ni, non-magnetic calculations result in a higher VFE and larger range of calculated values for the configurations studied. The averaged migration barrier is the highest for Co in the CoCrNi for three of four sets of calculation parameters in the configurations studied. Finally, the results indicate that the average 0 K activation energy for diffusion makes up 70–80% of the experimental creep activation energy, depending on the exchange-correlation functional employed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Water Observations of Flow/No-Flow for the East-Taylor Watershed, Colorado (June-July 2025 and 2026)

This dataset provides multi-year, ground-truth visual observations of surface water flow/no-flow conditions within the East-Taylor Watershed, Colorado, collected during June and July of 2025 and 2026. In June and July 2025, on-the-ground visual observations of flow/no-flow were collected as part of the Watershed Function Scientific Focus Area (SFA) and Rocky Mountain Biological Laboratory (RMBL) Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign (further details are provided within the CHESS Project Description). We obtained 377 water observations of flow/no-flow within the East-Taylor Watershed, Colorado. These ground-truth observations were collected to validate classification maps from remote sensing data and model results within the East-Taylor Watershed. In 2025, flow/no-flow measurements were collected using a field-based app for the CHESS Campaign (Zerion iForm). Within the field app, a water observation form was created to collect coordinates and metadata about the observation. Information collected for the water observation points included information about visually-assessed streamflow presence/absence (standard question obtained from Colorado State University’s StreamTracker project), flow estimate, stream or ponded area width, canopy cover, manganese films, iron seeps, and beaver activity. For 2025 water observations, this dataset contains: (1) a data file with the water observations and coordinates (2025_Water_Observations.csv); (2) a Keyhole Markup Language Zipped (KMZ) with the water observation locations and metadata (2025_Water_Observations_Locations.kmz); (3) photos (.jpg and .jpeg) of the water observation points, organized by location, contained within 2025_Water_Observations_FieldPhotographs.zip file; and (4) water observation protocols and figures (2025_Water_Observation_Protocols.pdf). In June and July 2026, on-the-ground visual observations of flow/no-flow were collected as part of the Watershed Function SFA project. We obtained 365 water observations of flow/no-flow within the East-Taylor Watershed, Colorado. The 2026 observations focused on collecting repeat measurements at the 2025 flow/no-flow observation locations conducted as part of the CHESS campaign. These ground-truth observations were collected to understand differences in flow/no-flow in 2026, given the unprecedented 2026 drought in Colorado. In 2026, flow/no-flow measurements were collected using ArcGIS (Geographic Information System) Survey123. Within the field app, a water observation form was created to collect coordinates and metadata about the observation. Information collected for the water observation points included repeat information from the 2025 water observation effort, including visually-assessed streamflow presence/absence (standard question obtained from Colorado State University’s StreamTracker project), flow estimate, stream or ponded area width, canopy cover, manganese films, iron seeps, beaver activity, and a new metadata component of estimated stream depth (for select locations). For 2026 water observations, this dataset contains: (1) a data file with the water observations and coordinates (2026_Water_Observations.csv); (2) a Keyhole Markup Language Zipped (KMZ) with the water observation locations and metadata (2026_Water_Observations_Locations.kmz); (3) photos (.jpg) of the water observation points, organized by location, contained within 2026_Water_Observations_FieldPhotographs.zip file; and (4) water observation protocols and figures (2026_Water_Observation_Protocols.pdf). For 2025 and 2026 water observations, this dataset contains: (1) a location metadata file (locations.csv); (6) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and (7) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. 2026-09-02: This dataset was updated to include 2026 water observation measurements. The 2025 observation files were also updated to ensure a consistent file naming convention across water observation years.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2024

Enhancing Cycling Stability of Lithium Metal Batteries by a Bifunctional Fluorinated Ether

Abstract The lifespan of lithium (Li) metal batteries (LMBs) can be greatly improved by the formation of inorganic‐rich electrode‐electrolyte interphases (EEIs) (including solid‐electrolyte interphase on anode and cathode‐electrolyte interphase on cathode). In this work, a localized high‐concentration electrolyte containing lithium bis(fluorosulfonyl)imide (LiFSI) salt, 1,2‐dimethoxyethane (DME) solvent and 1,2‐bis(1,1,2,2‐tetrafluoroethoxy)ethane (BTFEE) diluent is optimized. BTFEE is a fluorinated ether with weakly‐solvating ability for LiFSI so it also acts as a co‐solvent in this electrolyte. It can facilitate anion decomposition at electrode surfaces and promote the formation of more inorganic‐rich EEI layers. With an optimized molar ratio of LiFSI:DME:BTFEE = 1:1.15:3, LMBs with a high loading (4 mAh cm −2 ) lithium nickel manganese cobalt oxide (LiNi 0.8 Mn 0.1 Co 0.1 ) cathode can retain 80% capacity in 470 cycles when cycled in a voltage range of 2.8–4.4 V. The fundamental understanding on the functionality of BTFEE revealed in this work provides new perspectives on the design of practical high‐energy density battery systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Evaluating the Influence of Plants on Hydrologic Cycling: Quantifying and Validating the Role of Plant Processes and Stomatal Conductance (Final Report)

Plants can exert strong controls on water cycling, both locally and across the globe. The impacts are driven by how plants control the exchange of water and energy between the land and the atmosphere, which in turn are influenced by how plants photosynthesize and grow (e.g. biogeochemical cycling). Our team has shown previously that plant responses to increasing CO 2 in the atmosphere can influence the water cycle through changes in rainfall and the amount of water on land with implications for drought. Plant responses can also alter both average and extreme flow of water in rivers, with implications for freshwater availability and flood frequency. Although the impact of plant responses on water cycling has been demonstrated to exist, significant uncertainty remains in our understanding of the magnitude and form of the plant responses themselves, as well as their ultimate impact on water availability for people and ecosystems. In this project we worked to quantify the role of plant processes in regulating water cycling (e.g., precipitation, evapotranspiration, runoff, droughts, etc.). We addressed the following objectives: quantify the control of physiological vs. radiative effects on water cycling across many coupled models in idealized and realistic scenarios, as well as to quantify how our assumptions about leaf-level processes (e.g. coupling between stomatal conductance and photosynthesis), and organism-level processes (e.g. leaf area response to high CO 2 ) contributed to uncertainties and biases in water cycling. We focused on the impact of these processes on water cycling to assess the sensitivities of precipitation, evapotranspiration, and runoff to model assumptions about plant processes at the leaf, organism, and community level. As part of this project we used measurements of stable carbon isotopes to generate observationally based estimates of plant functioning during the historical period. This work is directly relevant to DOE’s primary scientific research questions in the RGMA topic area (b) on Biogeochemical processes, feedbacks, and interactions in the Earth system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Soil physical and chemical measurements for topsoils collected during NEON campaign in East River, CO (06/14/2018-06/28/2018)

The package is part of the DOE Watershed Function Science Focus Area (SFA) project and includes soil physical and chemical measurements from topsoils collected at the East River, Colorado, in conjunction with the National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) survey conducted in June 2018. The soil measurements include soil bulk density, soil volumetric water content, soil microbial biomass C (Carbon), N (Nitrogen) and C:N (C to N ratio), soil DNA yield, soil total extractable organic C, soil total extractable N, soil extractable nitrate, soil extractable ammonium, soil dissolved inorganic N, soil dissolved organic N, soil pH, soil TOC400 (total organic carbon at 400°C), soil ROC (residual oxidizable carbon), soil TIC (total inorganic carbon), soil TOC (total organic carbon), soil TC (total carbon), soil N, soil OM (organic matter) loss on ignition. Additional associated site metadata can be found in the ESS-DIVE package 10.15485/1618130. The dataset includes (1) 2018_NEON_soil_physical_chemical_measurements.csv: soil physical and chemical measurements indexed by soil sample IGSNs; (2) samples.csv: sample metadata file used to register International Generic Sample Numbers (IGSNs); (3) flmd.csv: file level metadata file; and (4) dd.csv: data dictionary file. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS (Catchment Hydrology and ↗
DOE OSTI2026

FAD-Toolset (Floating Array Design Toolset) [SWR-26-056]

The Floating Array Design (FAD) Toolset is a collection of tools for modeling and designing arrays of floating offshore structures. It was originally designed for floating wind systems but has applicability for many offshore applications. A core part of the FAD Toolset is the floating array model, which serves as a high-level library for efficiently modeling a floating array, such as a floating wind array. It combines site condition information and a description of the floating array design, and contains functions for evaluating the array's behavior considering the site conditions. For example, it combines information about site soil conditions, mooring line loads, and an array's anchor characteristics to estimate the holding capacity of each anchor. The library works in conjunction with the tools RAFT, MoorPy, and FLORIS to model floating platforms, wind turbines, mooring systems, power cables, and array wakes respectively. Layered on top of the floating array model is a set of design tools that can be used for algorithmically adjusting or optimizing parts of the a floating array. Specific tools existing for mooring lines, shared mooring systems, dynamic power cables, static power cable routing, and overall array layout. These capabilities work with the design representation and evaluation functions in the floating array model, and they can be applied by users in various combinations to suit different purposes. In addition to standalone uses of the FAD Toolset, a coupling has been made with Ard, (https://github.com/NLRWindSystems/Ard) a sophisticated and flexible wind farm optimization tool. This coupling allows Ard to use certain mooring system capabilities from FAD to perform layout optimization of floating wind farms with Ard's more advanced layout optimization capabilities. The FAD Toolset works with the IEA Wind Task 49 Ontology (https://github.com/IEAWindTask49/Ontology), which provides a standardized format for describing floating wind farm sites and designs. See example use cases in our examples folder (https://github.com/NLRWindSystems/FAD-Toolset/blob/main/examples/README.md) For working with the library, it is important to understand the floating array model structure, which is described more here: https://github.com/NLRWindSystems/FAD-Toolset/blob/main/fad/README.md.

Sirkis, Leah [National Laboratory of the Rockies (↗
DOE OSTI2024

Phase-field modeling for restructuring in the dark zone of high burnup UO 2

This report summarizes the mesoscale modeling work performed in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstructural evolution and restructuring observed in the dark regions of high burnup UO 2 nuclear fuel. This is the first attempt to realistically simulate the restructuring behavior observed in different region of a high burnup fuel. We employ a grand-potential based phase-field model to concurrently evaluate the formation of subgrains and growth of fission bubbles within the fuel. A energy-based subgrain formation criteria is introduced to simulate the restructuring process. Effect of different initial conditions and different modeling parameters are studies systematically to capture how each of these parameters influence the characteristics of the restructured fuel. It is observed that the subgrain formation begins around existing fission gas bubbles and then proceeds towards triple junctions, grain boundaries and grain interiors. It is demonstrated that restructuring is influenced by a combination of initial dislocation densities, subgrain formation rate, and temperature. Rate of restructuring increases with increase in fuel temperature. A restructuring bias is observed within the microstructure due to variation in defect accumulation among different grains. Furthermore, bubble sizes and distribution does not have a significant effect on rate of restructuring. The predicted microstructures resembles the characteristics of the restructured regions as observed in experiments. Finally, a correlation is presented that demonstrates the evolution of the restructuring volume fraction as a function of local effective burnup. This work provides a first of its kind restructuring model for darkzone that can be used by BISON for performance prediction of high burnup UO 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

lead contamination↗
DOE OSTI2025

Montane Conifer, Aspen, Meadow, and Sagebrush Metagenome Resolved Genomes and Traits in East River Watershed, Colorado, USA

Climate change is driving vegetation shifts in mountain watersheds, with unknown impacts on biogeochemical cycles. We hypothesize that these shifts will reshape soil microbiomes and associated biogeochemical processes. As a part of Lawrence Berkeley National Laboratory (LBNL) Watershed Science Focus Area (SFA), we assessed microbiome and microbial functional trait differences between soils under conifer, aspen, forby meadows, and sagebrush across the East River Watershed, CO, controlling for elevation and aspect.Here we present metagenome assembled genomes (MAGs) for the bacterial and archaeal communities from soils 0-20cm in depth across three locations in the watershed—Headwaters, Upper Reaches, and Lower Reaches from August 3-11th 2016. Each location was further subdivided into two blocks, with one block on a west facing aspect, and two on the east aspect of the valley. Within blocks, two samples per vegetation type were taken (one at each depth). This resulted in 66 samples, which were sequenced at JGI and can be found under the Joint Genome Institute (JGI) Genomes Online Database (GOLD) sequencing project Gs0118068. Metagenomes were assembled through an inhouse pipeline (see methods), binned using four autobinners (concoct, maxbin2, metabat2, and vamb) and consolidated using dastool. The consolidated bins from all metagenomes were pooled, filtered by completeness (>75%) and contamination (<25%), and dereplicated at 95% ANI using drep. The dataset includes a zip file of 687 genomes (Vegtype_MAGS.zip), the accession numbers for the underlying metagenomes, a csv file with MAG quality metrics and taxonomy from Genome Taxonomy Database (GTDB) and National Center for Biotechnology Information (NCBI) taxonomic representative genome proteins (EastRiver_Vegtype_drep_genome_info.csv), and a file containing MAG quality metrics and taxonomy (gtdb_drep_bin_taxonomy.csv). The dataset additionally includes a sample metadata file (EastRiver_Vegtype_sample_metadata.csv), a metadata file used to register associated samples with IGSNs (International Generic Sample Numbers) (samples.csv), a Google KML file for the sampled locations (sample_collection_sites.kml), a location metadata file (locations.csv), a file-level metadata file (flmd.csv), and a data dictionary (dd.csv) file.This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multiple Functional Bonds Integrated Interphases for Long Cycle Sodium-Ion Batteries

Sodium-ion batteries (SIBs) have garnered significant interest as one of the most promising energy suppliers for power grid energy storage. However, the poor electrode/electrolyte interfacial stability leads to continual electrolyte decomposition and transition metal dissolution, resulting in rapid performance degradation of SIBs. In this work, we propose a strategy integrating multiple functional bonds to regulate electrode/electrolyte interphase by triple-coupling of succinonitrile (SN), sodium hexafluorophosphate (NaPF 6 ) and fluorinated ethylene carbonate (FEC). Theoretical calculation and experiment results show that the solvation structure of Na + and ClO 4 – is effectively reconfigured by the solvated FEC, SN and PF 6 – in PC-based carbonate electrolyte. The newly developed electrolyte demonstrates increased Na + -FEC coordination, weakened interaction of Na + -PC and participation of SN and PF 6 – anions in solvation, resulting in the formation of a conformal interfacial layer comprising of sodium oxynitrides (NaN x O y ), sodium fluoride (NaF) and phosphorus oxide compounds (NaP x O y ). Consequently, a 3 Ah pouch full cell of hard carbon//NaNi 1/3 Fe 1/3 Mn 1/3 O 2 exhibits an excellent capacity retention of 90.4 % after 1000 cycles. Detailed postmortem analysis of interface chemistry is further illustrated by multiple characterization methods. Finally, this study provides a new avenue for developing electrolyte formulations with multiple functional bonds integrated interphases to significantly improve the long-term cycling stability of SIBs.

25 ENERGY STORAGE↗