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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cloud condensation nuclei concentrations derived from the CAMS reanalysis

Determining number concentrations of cloud condensation nuclei (CCN) is one of the first steps in the chain in analysis of cloud droplet formation, the direct microphysical link between aerosols and cloud droplets, and a process key for aerosol–cloud interactions (ACI). However, due to sparse coverage of in situ measurements and difficulties associated with retrievals from satellites, a global exploration of their magnitude, source as well as temporal and spatial distribution cannot be easily obtained. Thus, a better representation of CCN numbers is one of the goals for quantifying ACI processes and achieving uncertainty-reduced estimates of their associated radiative forcing. Here, we introduce a new CCN dataset which is derived based on aerosol mass mixing ratios from the latest Copernicus Atmosphere Monitoring Service reanalysis (CAMSRA) in a diagnostic model that uses CAMSRA aerosol properties and a simplified kappa-Köhler framework suitable for global models. The emitted aerosols in CAMSRA are not only based on input from emission inventories using aerosol observations, they also have a strong tie to satellite-retrieved aerosol optical depth (AOD) as this is assimilated as a constraining factor in the reanalysis. Furthermore, the reanalysis interpolates for cases of poor or missing retrievals and thus allows for a full spatiotemporal quantification of CCN numbers. The derived CCN dataset captures the general trend and spatial and temporal distribution of total CCN number concentrations and CCN from different aerosol species. A brief evaluation with ground-based in situ measurements demonstrates the improvement of the modelled CCN over the sole use of AOD as a proxy for CCN as the overall correlation coefficient improved from 0.37 to 0.71. However, we find the modelled CCN from CAMSRA to be generally high biased and find a particular erroneous overestimation at one heavily polluted site which emphasises the need for further validation. The CCN dataset (https://doi.org/10.26050/WDCC/QUAERERE_CCNCAMS_v1, Block, 2023), which is now freely available to users, features 3-D CCN number concentrations of global coverage for various supersaturations and aerosol species covering the years 2003–2021 with daily frequency. This dataset is one of its kind as it offers lots of opportunities to be used for evaluation in models and in ACI studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Distributed Temperature Profiling System for Vertically and Laterally Dense Acquisition of Soil and Snow Temperature: Supporting Data

This dataset was used to assess the potential of a Distributed Temperature Profiling System developed and presented in the article named "A Distributed Temperature Profiling System for Vertically and Laterally Dense Acquisition of Soil and Snow Temperature" and submitted to Cryosphere. There are three comma-delimited data files (.csv). Each of them contains snow or soil temperature with times (UTC) in the first column and temperature at various vertical distance from the ground surface (positive means in air/snow) or below the ground surface (negative means in soil). The measurements were acquired every 15 minutes. Data collected at the East River, Colorado site with two probes: 1) measuring air/snow temperature from 1.1 m above the ground surface to the ground surface (with 5 or 10 cm spacing between sensors) and 2) measuring soil temperature from the ground surface to 0.7 m depth (with 5 or 10 cm spacing between sensors). Data collected at the Teller road (mile 27) site near Nome, Alaska with one probe: measuring soil temperature from 5 cm above the ground surface to 1.05 m depth (with 5 or 10 cm spacing between sensors). Additional metadata included in *.csv and *.pdf files. NGEE Arctic Project Summary: The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

SUBTASK 1.6 – BASIN ELECTRIC CARBON STORAGE RESEARCH PROJECT: NOVEL MONITORING TECHNIQUES

The Energy & Environmental Research Center (EERC) conducted baseline activities associated with an applied research project at Basin Electric Power Cooperative’s (Basin’s) carbon capture and storage (CCS) site in Beulah, North Dakota, to establish novel carbon storage-monitoring techniques as commercial methods under Cooperative Agreement No. DE-FE0024233, Subtask 1.6. The following report summarizes the baseline activities performed and briefly describes the subsequent (operational monitoring) activities that have been proposed to the U.S. Department of Energy (DOE) as part of the overall project to develop and demonstrate novel monitoring techniques at North America’s largest permitted CCS operation. Dakota Gasification Company (DGC), a wholly owned subsidiary of Basin, owns and operates the Great Plains Synfuels Plant (GPSP) approximately 5 miles northwest of the town of Beulah, North Dakota (Figure 1). In 2023, DGC received approval from the North Dakota Industrial Commission (NDIC) to develop a storage facility on-site for injecting a stream of carbon dioxide (CO2) captured from GPSP. DGC will transport the captured CO2 stream with approximately 6.8 miles of transmission lines that extend north of GPSP and inject >1 million tonnes (MMt) of CO2 annually (>1 MMt/yr) over a 12-year period with up to six underground injection control (UIC) Class VI-compliant injection wells completed in the Broom Creek Formation, a predominantly sandstone reservoir and saline aquifer underlying GPSP. The Broom Creek Formation lies approximately 5900 feet (ft) below ground surface (bgs) at GPSP. The commercial scale (i.e., >1 MMt/yr) of DGC’s permitted carbon storage project is ideal for developing and testing the novel monitoring techniques included within Subtask 1.6. The goals of this project are to demonstrate 1) the cost-effectiveness of novel monitoring technologies included as part of this research, 2) technology capability for tracking the CO2 plume and/or associated pressure response in the subsurface and monitoring out-of-zone migration, and 3) compliance with UIC Class VI program requirements. The research activities proposed for the overall project include 1) design of an automated, integrated, modular (AIM) monitoring station; 2) time-lapse electromagnetic (EM) field surveys; 3) drone-based surveillance studies; 4) time-lapse monitoring with seismic methods; 5) advanced wellbore-monitoring methods; 6) deployment of an AIM monitoring network; 7) EM monitoring of CO2 with real-time data processing; 8) continued seasonal drone-based surveillance studies; 9) seismic monitoring with passive and active surveys; and 10) wellbore monitoring with nuclear magnetic resonance (NMR) for near-surface characterization. Completion of Activities 1.0–5.0 (baseline activities) are described in this report. Upon authorization of funding by DOE, the EERC will initiate Activities 6.0– 10.0 (operational monitoring activities). Current state-of-the-art (SOA) carbon storage-monitoring techniques require countless labor hours dedicated to the acquisition of data. Once data are gathered, these SOA techniques often rely on commercial facilities to process raw data from the field. However, it is anticipated that next-generation monitoring techniques, such as those being demonstrated, will lower acquisition footprints, be less operationally intensive, and improve data acquisition efficiencies. These new techniques are more conducive to the application of machine learning, artificial intelligence, and automation, thus providing a pathway for integration into active control systems, informing site operability, and improving the integration of data for future CCS projects across the United States. Additionally, reclaimed and active mining lands are present within the project site, creating a unique opportunity to demonstrate the effectiveness of remote sensing and surface-based geophysics monitoring techniques at similar project sites that may include disturbed, unconsolidated, or actively excavated near-surface environments. The efforts included in the overall project will produce necessary designs, learnings, and data acquired during the baseline and operational monitoring periods that are necessary for time-lapse demonstration and validation of the described monitoring techniques. In addition, it is anticipated that the monitoring technologies included in this study will be compliant with UIC Class VI requirements to enable the potential for implementation at other CCS sites across the United States.

42 ENGINEERING↗
DOE OSTI2024

Simulated Feasibility of 3-D Lightning Mapping From Space

In addition to the awe it inspires, lightning can illuminate the microphysical processes hidden away within deep convection. The current generation of space-based lightning mapping uses mostly 2-D optical imaging to connect overall flash characteristics to their parent storm dynamics, but are missing a dimension’s worth of information. With lightning now classified as an essential climate variable, future spaceborne mappers will need improved capabilities to take advantage of the 3-D structure of lightning flashes to support meteorological and climate modeling. We report here on a study of the feasibility of high-resolution 3-D lightning mapping using a radio frequency (RF)-based network of satellites from low-Earth orbit (LEO). Lightning sources are simulated using existing lightning mapping array (LMA) tools, modified for orbital detection, and spatially reconstructed using a Levenberg–Marquardt geolocation algorithm to assess sources of uncertainty in these solutions. We analyze the benefits and limitations of this approach compared to existing orbital and ground-based methods. Results of this study show that lightning can be mapped in 3-D with a vertical location accuracy better than 2 km using as few as five satellites in LEO capable of measuring the time-of-arrival of impulsive RF signals in the very high-frequency (VHF) band. The consequence of this study is that high-resolution, spaceborne 3-D mapping of lightning is achievable across most of the globe, having crucial implications for our understanding of not only lightning, but also severe weather development, climate science, and more.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
DOE OSTI2023

Watersheds and stream networks viewed longitudinally: Example insights from novel spatial portrayals of watershed characteristics

Abstract Longitudinal depictions of watershed structure and characteristics, including topography, stream networks, wetlands, ground water levels, and land use, can provide watershed knowledge and understanding unavailable from standard plan view maps. Three case studies provide examples of knowledge gained by applying longitudinal views of stream networks, watershed hydrologic behavior, and land use distributions. Longitudinal views of mountain stream networks show extreme variability in the slope‐area relationships of low Strahler order streams, large discontinuities in drainage area (large parts of drainage area space are absent in networks), and large variations in network curvature. Longitudinal views of a groundwater‐dominated headwater watershed increase the inference available from limited groundwater observations and clearly reveal how groundwater connections affect the permanence of surface water features and the distribution of vadose zone storage in the landscape. Plotting land uses longitudinally illuminates and allows a quantitative analysis of how land uses are distributed relative to topographic position. Viewing watersheds and stream networks longitudinally can provide new insights into watershed forms and processes and motivate new questions and research.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Multidimensional perspectives of geo-epidemiology: from interdisciplinary learning and research to cost–benefit oriented decision-making

Research typically promotes two types of outcomes (inventions and discoveries), which induce a virtuous cycle: something suspected or desired (not previously demonstrated) may become known or feasible once a new tool or procedure is invented and, later, the use of this invention may discover new knowledge. Research also promotes the opposite sequence—from new knowledge to new inventions. This bidirectional process is observed in geo-referenced epidemiology—a field that relates to but may also differ from spatial epidemiology. Geo-epidemiology encompasses several theories and technologies that promote inter/transdisciplinary knowledge integration, education, and research in population health. Based on visual examples derived from geo-referenced studies on epidemics and epizootics, this report demonstrates that this field may extract more (geographically related) information than simple spatial analyses, which then supports more effective and/or less costly interventions. Actual (not simulated) bio-geo-temporal interactions (never captured before the emergence of technologies that analyze geo-referenced data, such as geographical information systems) can now address research questions that relate to several fields, such as Network Theory. Thus, a new opportunity arises before us, which exceeds research: it also demands knowledge integration across disciplines as well as novel educational programs which, to be biomedically and socially justified, should demonstrate cost-effectiveness. Grounded on many bio-temporal-georeferenced examples, this report reviews the literature that supports this hypothesis: novel educational programs that focus on geo-referenced epidemic data may help generate cost-effective policies that prevent or control disease dissemination.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The Nature and State of Groundwater Contamination at the Nevada National Security Site: What Have We Learned from Decades of Groundwater Analysis? - 20337

The regulatory framework for remediating radionuclide contamination from underground nuclear testing at the Nevada National Security Site (NNSS) is based on a combination of characterization and modeling studies, monitoring, and institutional controls [1]. Currently, tritium is the largest contributor (∼90%) to the estimated 44.6 million-curie radionuclide inventory resulting from underground testing [2]. Because of its short half-life (12.32 years), its relative contribution reduces below 10% of the total radiologic inventory over the next 120 years as a result of radioactive decay. Although tritium levels are observed well above the Safe Drinking Water Act (SDWA) maximum contaminant levels (MCLs) in groundwater, other radionuclides are well below their MCLs except within the nuclear test near-field (nuclear test cavity and chimney) environment. In fact, most device-derived radionuclides are below their MCL in groundwater even in samples collected from this near-field environment. The distribution of radionuclides following the nuclear detonation greatly influences the availability of potential contaminants for groundwater transport. Tritium is initially distributed in the gas phase, later as tritiated water in steam, and finally as liquid water, and is available to groundwater transport away from the near-field environment. Other radionuclides that are mobile in groundwater are {sup 14}C, {sup 36}Cl, {sup 99}Tc, and {sup 129}I though their radiologic inventory is small when compared to tritium. Many radionuclides (e.g. U, Pu, Am) are incorporated to a significant extent into the melt glass at the bottom of the cavity and are accessible to groundwater primarily through the slow process of glass dissolution. These radionuclides are also adsorbed to the surfaces of the crushed rock within the cavity and chimney which limits their migration in groundwater. Although colloid facilitated transport of radionuclides at the NNSS has been observed [3], radionuclide concentrations decrease with time and migration distances due to desorption and colloid filtration processes. Current studies indicate that radionuclides associated with colloids are unlikely to migrate downgradient from NNSS underground nuclear tests at concentrations above the SDWA MCL [4][5]. The results of over 50 years of sampling, along with an understanding of these post detonation processes, indicate that tritium is the only contaminant of concern downgradient of testing and that even tritium will not exceed its MCL in groundwater after ∼120 years. Although other longer-lived radionuclides may continue to be released slowly from the near-field environment they will likely never reach levels exceeding their MCLs in groundwater downgradient of the NNSS. Groundwater monitoring will continue to verify these observations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Multiple Environmental Influences on the Lightning of Cold-Based Continental Convection. Part II: Sensitivity Tests for Its Charge Structure and Land–Ocean Contrast

In Part I, an electrification scheme was described and a simulation of an observed cold-based storm from the U.S. Great Plains was validated with electrical observations. Most charge in the storm was separated by rebounding collisions of secondary ice originating from prior graupel–snow collisions. In this Part II, sensitivity tests are performed with the control simulation (Part I) and influences from environmental factors (aerosols, temperature, moisture, and shear) on lightning are elucidated. Environmental factors [e.g., convective available potential energy (CAPE)] controlling updraft speed are salient. When ascent is reduced by 30% and 70%, flashes become 70% fewer and disappear, respectively; faster ascent promotes positive cloud-to-ground (+CGs) flashes. Since cloud base is too cold (1°C) for coalescence, cloud condensation nucleus aerosol concentrations do not influence the lightning appreciably. The electrical response to varying concentrations of active ice nuclei is limited by most ice particles being secondary and less sensitive—a natural “buffer.” Imposing a maritime sounding suggests that the land–sea contrast in lightning for such storms is due to the vertical structure of environmental temperature and humidity. Weak CAPE, and both entrainment and condensate weight from a low cloud base, suppress ascent and charging. Maritime thermodynamic conditions reduce simulated flash rates by two orders of magnitude. Reducing aerosol loadings from continental to maritime only slightly reinforces this suppression. Last, a conceptual model is provided for how any simulated storm is either normal because graupel/hail is mostly positively charged or else is inverted/anomalous because graupel/hail is mostly negatively charged, with environmental factors controlling the charging. Impacts from microphysical processes, including three processes of secondary ice production, on lightning are analyzed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Robotic Planning under Uncertainty in Spatiotemporal Environments in Expeditionary Science

In the expeditionary sciences, spatiotemporally varying environments -- hydrothermal plumes, algal blooms, lava flows, or animal migrations -- are ubiquitous. Mobile robots are uniquely well-suited to study these dynamic, mesoscale natural environments. We formalize expeditionary science as a sequential decision-making problem, modeled using the language of partially-observable Markov decision processes (POMDPs). Solving the expeditionary science POMDP under real-world constraints requires efficient probabilistic modeling and decision-making in problems with complex dynamics and observational models. Previous work in informative path planning, adaptive sampling, and experimental design have shown compelling results, largely in static environments, using data-driven models and information-based rewards. However, these methodologies do not trivially extend to expeditionary science in spatiotemporal environments: they generally do not make use of scientific knowledge such as equations of state dynamics, they focus on information gathering as opposed to scientific task execution, and they make use of decision-making approaches that scale poorly to large, continuous problems with long planning horizons and real-time operational constraints. In this work, we discuss these and other challenges related to probabilistic modeling and decision-making in expeditionary science, and present some of our preliminary work that addresses these gaps. We ground our results in a real expeditionary science deployment of an autonomous underwater vehicle (AUV) in the deep ocean for hydrothermal vent discovery and characterization. Our concluding thoughts highlight remaining work to be done, and the challenges that merit consideration by the reinforcement learning and decision-making community.

Preston, Victoria↗
DOE OSTI2021

A Global High‐Resolution Mesoscale Convective System Database Using Satellite‐Derived Cloud Tops, Surface Precipitation, and Tracking

Abstract A new methodology is developed to construct a global (60°S–60°N) long‐term (2000–2019) high‐resolution (∼10‐km h) mesoscale convective system (MCS) database by tracking MCS jointly using geostationary satellite infrared brightness temperature ( T b ) and precipitation feature (PF) characteristics from the Integrated Multi‐satellitE Retrievals for GPM precipitation data sets. Independent validation shows that the satellite‐based MCS data set is able to reproduce important MCS statistics derived from ground‐based radar network observations in the United States and China. We show that by carefully considering key PF characteristics in addition to T b signatures, the new method significantly improves upon previous T b ‐only methods in detecting MCSs in the midlatitudes for all seasons. Results show that MCSs account for over 50% of annual total rainfall across most of the tropical belt and in selected regions of the midlatitudes, with a strong seasonality over many regions of the globe. The tracking database allows Lagrangian aspects such as MCS lifetime and translational speed and direction to be analyzed. The longest‐lived MCSs preferentially occur over the subtropical oceans. The land MCSs have higher cloud‐tops associated with more intense convection, and oceanic MCSs have much higher rainfall production. While MCSs are observed in many regions of the globe, there are fundamental differences in their dynamic and thermodynamic structures that warrant a better understanding of processes that control their evolution. This global database provides significant opportunities for observational and modeling studies of MCSs, their characteristics, and roles in regional and global water and energy cycles, as well as their hydrologic and other impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Data and scripts associated with the manuscript evaluating the hydrologic responses of the Pacific Northwest watersheds to wildfires (v2)

This data package is associated with the publication “Evaluating Post-fire Watershed Response to Varying Burn Severity and Precipitation Regimes Using Fully-distributed and Integrated Hydrologic Models” submitted to Journal of Hydrology (Li et al. 2025). In this study, we employed the Advanced Terrestrial Simulator (ATS), an integrated watershed model that couples surface flow, subsurface flow, and canopy biophysical processes, to investigate post-fire hydrologic responses in a few selected watersheds with varying burn severity.The data package contains the required input data (meteorological forcing, Leaf Area Index, wildfire burn severities, etc.) to run the model, configuration files, the Jupyter notebooks in Python to pre-process and post-process data, the figures in the manuscript, and the modeling output files. The variables include watershed-averaged evapotranspiration, watershed-averaged surface/subsurface/canopy water content, and river discharge at watershed outlet.The data package contains a file-level metadata that lists and describes all the files contained in the data package (ATS_flmd.csv), a data dictionary file that defines columns headers across all csv files contained in the data package (ATS_dd.csv), a data package level readme file (the current file), and four zipped folders.The ‘data’ folder provides data needed to run the model in .h5, .i2s, .xyz, .shp, and .exo formats. The sub-folders are for each data types. The ‘model’ folder provides input files (.xml format) and essential model outputs. Each sub-folder provides the files from each simulated watershed. The ‘notebooks’ folder provides the Jupyter notebooks (.ipynb format) for pre- and post- processing model files, and for producing the figures in the manuscript. The ‘figures’ folder provides the figures associated with manuscript in .pdf and .png formats.The ‘model’ folder and the ‘data’ folder have been split into 5GB-large pieces using the Linux command ‘split -b 5120m model.zip model.zip.’ and ‘split -b 5120m data.zip data.zip.’, respectively. They can be merged back using the Linux command ‘cat model.zip.* > model.zip’ and ‘cat data.zip.* > data.zip’, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Hydrologic Model Data for the East Fork Poplar Creek Watershed Simulated with the Advanced Terrestrial Simulator (ATS): Streamflow and Network Expansion–Contraction Dynamics

This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Illuminating the Photophysics of Oxygen Atom Transfer in Rare Earth Metal-Organic Complexes

Industrial separations of rare earth metals are reliant on selectivity based on ionic radii, which are time, energy, and resource consuming.1 The unique and discontinuous manifold of energy states associated with the f-electron configurations of the rare earth ions2 offer an opportunity to overcome some of these limitations by incorporating light into the separation process. Here, we use transient absorption spectroscopy to understand the differences in mechanism of light-initiated oxygen atom transfer (OAT) in yttrium (Y) and dysprosium (Dy) rare earth complexes. These metal-organic complexes are functionalized with hexfluoroacetyl-acetonate (hfac) and 4-methylmorpholine-N-oxide (NMMO). After light absorption in the presence of triphenyl phosphine (TPP), the NMMO in the Y-NMMO complex is replaced by the TPPO OAT reaction product. Because the Dy f-electron manifold is accessible to the ligand excited states, while there are no accessible states associated with f-electrons for Y, there are significant differences in reactivity. Transient absorption spectroscopy (TAS) was used to monitor changes after 340 nm photoexcitation of Dy/Y-NMMO or the product complex Dy/Y-TPPO. TAS is a pump-probe technique where a white light probe pulse is delayed relative to a visible pump pulse, which photoexcites a sample. Differences between the ground and excited states are monitored over time. With TAS, we access time scales from 100 fs-400 us to determine the photophysics of the complexes of interest. Photoexcitation of Y-NMMO (Fig. 1A) creates a broad photoinduced absorption (PIA) that evolves into a sharp positive feature over 4.2 ps centered at 450 nm. A secondary feature centered at 550 nm grows in with a 200 ps time constant and remains through the 5 ns time window of our experiment. Control experiments for Y-TPPO reveal that the feature at 450 nm is due to internal dynamics of the hfac ligand, while the 550 nm shoulder is due to the presence of the NMMO. Comparing kinetics at 550 nm for Y-NMMO and Dy-NMMO (Fig. 1B) shows that while Y exhibits a distinct growth in the NMMO feature, the Dy decays almost completely within 5 ns. Control experiments with Dy-TPPO prove that the ligand excited states centered on the hfac ligand are deactivated via energy transfer to the Dy manifold within 200 ps. This deactivation leads to significant differences in OAT reactivity between Y and Dy.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2025

Interface‐Induced Stability of Nontrivial Topological Spin Textures: Unveiling Room‐Temperature Hopfions and Skyrmions

Topological spin configurations, such as soliton-like spin texture and Dirac electron assemblies, have recently emerged in fundamental science and technology. Achieving stable topological spin textures at room temperature is crucial for their use as long-range information carriers. However, their creation and manipulation are hindered by multi-step field training and competing interactions. Thus, a spontaneous ground state for multidimensional topological spin textures is desirable, with skyrmions forming swirling, hedgehog-like spin structures in two dimensions and hopfions as their twisted 3D counterparts. Here, the first observation of robust and reproducible topological spin textures of hopfions and skyrmions observed at room temperature and in zero magnetic field is reported, which are stabilized by geometric confinement and protected by interfacial magnetism in a ferromagnet/topological insulator/ferromagnet trilayer heterostructure. These skyrmion-hopfion configurations are directly observed at room temperature with Lorenz transmission electron microscopy. Using micromagnetic modeling, the experimental observations of hopfion-skyrmion assemblies are reproduced. This model reveals a complete picture of how spontaneously organized skyrmion lattices encircled by hopfion rings are controlled by surface electrons, uniaxial anisotropy, and Dzyaloshinskii-Moriya interaction. This study provides evidence that topological chiral spin textures can facilitate the development of magnetic topological carriers, paving the way for ultralow-power and high-density information processing.

hopfions↗
DOE OSTI2021

A fast reduced model for a shell-and-tube based latent heat thermal energy storage heat exchanger and its application for cost optimal design by nonlinear programming

Numerical simulation of latent heat thermal energy storage (LHTES) systems plays a fundamental role in studying the physical process and guiding the engineering design. Discretization of the PDEs describing the nonlinear solidification/melting process of phase change materials (PCMs) leads to a large-scale complex dynamics system, where the system behavior depends on a set of parameters. In a design setting, repeated model evaluations are required over the set of parameters results in significant computational burden. In this paper, an explicit analytic solution was built for the propagation of the solidification front in a cylindrical coordinate. The analytic solution approach is further employed to develop a low computational reduced model (RM) as a module for a shell-and-tube based LHTES heat exchanger. The levelized Cost of Energy (LCOE) is used as a design metric and the RM model is used to apply system-level constraints in the nonlinear programming formulation that facilitates efficient global optimal design of the PCM properties, flow conditions and tube geometries. The use of LCOE as the design metric prevents over design of the heat transfer rate and also establishes a fair ground for evaluation of different thermal storage technologies and their integrated applications with other systems. Optimal results showed that a higher effectiveness results in a higher LCOE; the velocity of the HTF and the length of the channel are highly correlated with each other; both larger PCM latent energy and conductivity result in lower LCOE.

25 ENERGY STORAGE↗
DOE OSTI2025

Airport Ground Support Equipment Infrastructure & Logistics Electrification Assessment Tool: 2025 Data Development, Modeling and Analysis for DFW

The aviation industry is increasingly turning to modernize freight facilities by integrating electric Ground Support Equipment (eGSE) to enhance operational efficiency of freight facility moving vehicles and equipment. Airports worldwide are adopting eGSE to streamline cargo movement, reduce fuel and maintenance costs, and improve logistics coordination.1 North America, with its advanced aviation infrastructure, leads this transition, leveraging Internet of things (IoT)-enabled automation and zero emission technologies to boost reliability and reduce human errors.2 Electrification of freight facility moving vehicles and equipment boosts turnaround times, improves equipment reliability, and optimizes logistics coordination, giving operators a competitive advantage. With rising fuel price volatility and the pressure to meet stringent performance benchmarks, airports are focusing on cost-effective, scalable solutions for long-term financial and operational gains. To further accelerate electrification, airports are integrating Zero Emission Vehicles (ZEVs) into rental car fleets and deploying electric baggage carts, requiring strategic investments in charging infrastructure. 3 The shift, however, presents challenges, such as limited technical expertise, high capital costs, and complex procurement processes. By forging strategic partnerships, leveraging advanced technologies, and optimizing infrastructure investments, airports can create a resilient, future-ready ecosystem that enhances the movement of people and goods through electrification-driven efficiency. Supported by the U.S. Department of Energy (DOE) Vehicle Technologies Office (VTO), this electrification effort provides a scalable, cost-effective solution to improve airport freight operations. Through targeted investments and innovation, airports enhance efficiency, reduce costs, and meet performance benchmarks while advancing toward a resilient, electrified future.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Chamber Flux and Porewater Concentration of CH4, CO2 and N2O, 2018, Columbia River bank at the Hanford site, WA, USA

This is the corresponding observations data for the paper: Jorge A Villa; Garrett J Smith; Yang Ju; Lupita Renteria; Jordan C Angle; Evan Arntzen; Samuel F Harding; Huiying Ren; Xingyuan Chen; Audrey H Sawyer; Emily B Graham; James C Stegen; Kelly C Wrighton; Gil Bohrer (2020) Methane and nitrous oxide porewater concentrations and surface fluxes of a regulated river. Science of the Total Environment.Greenhouse gas (GHG) emissions from rivers are a critical missing component of current global GHG models. Their exclusion is mainly due to a lack of in-situ measurements and a poor understanding of the spatiotemporal dynamics of GHG production and emissions, which prevents optimal model parametrization. We combined simultaneous observations of porewater concentrations along different beach positions and depths, and surface fluxes of methane and nitrous oxide at a plot scale in a large regulated river during three water stages: rising, falling, and low. Our goal was to gain insights into the interactions between hydrological exchanges and GHG emissions and elucidate possible hypotheses that could guide future research on the mechanisms of GHG production, consumption, and transport in the hyporheic zone (HZ). Results indicate that the site functioned as a net source of methane. Surface fluxes of methane during river water stages at three beach positions (shallow, intermediate and deep) correlated with porewater concentrations of methane. However, fluxes were significantly higher in the intermediate position during the low water stage, suggesting that low residence time increased methane emissions. Vertical profiles of methane peaked at different depths, indicating an influence of the magnitude and direction of the hyporheic mixing during the different river water stages on methane production and consumption. The site acted as either a sink or a source of nitrous oxide depending on the elevation of the water column. Nitrous oxide porewater concentrations peaked at the upper layers of the sediment throughout the different water stages. River hydrological stages significantly influenced porewater concentrations and fluxes of GHG, probably by influencing heterotrophic respiration (production and consumption processes) and transport to and from the HZ. Our results highlight the importance of including dynamic hydrological exchanges when studying and modeling GHG production and consumption in the HZ of large rivers.

54 ENVIRONMENTAL SCIENCES↗