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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 OSTI2025

Machine learning model inputs, outputs, and scripts associated with “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions” (Malhotra et al., in prep). This effort was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the contiguous United States (CONUS). New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Associated sediment and water geochemistry and in situ sensor data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775. This data package is associated with two GitHub repositories found at https://github.com/parallelworks/dynamic-learning-rivers and https://github.com/WHONDRS-Hub/ICON-ModEx_Open_Manuscript. In addition to this readme, this data package also includes two file-level metadata (FLMD) files that describes each file and two data dictionaries (DD) that describe all column/row headers and variable definitions. This data package consists of two main folders (1) dynamic-learning-rivers and (2) ICON-ModEx_Open_Manuscript which contain snapshots of the associated GitHub repositories. The input data, output data, and machine learning models used to guide sampling locations are within dynamic-learning-rivers. The folder is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning (ML) models trained on the data in “input_data”; (3) “examples” contains files for direct experimentation with the machine learning model, including scripts for setting up “hindcast” run; (4) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; and (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please see the top-level README.md in the GitHub repository for more details on the automation. The scripts and data used to create figures in the manuscript are within ICON-ModEx_Open_Manuscript. The folder is organized into four folders which contain the scripts, data, and pdf for each figure. Within the “fig-model-score-evolution” folder, there is a folder called “intermediate_branch_data” which contains some intermediate files pulled from dynamic-learning-rivers and reorganized to easily integrate into the workflows. NOTE: THIS FOLDER INCLUDES THE FILES AT THE POINT OF PAPER SUBMISSION. IT WILL BE UPDATED ONCE THE PAPER IS ACCEPTED WITH ANY REVISIONS AND WILL INCLUDE A DD/FLMD AT THAT POINT. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Highly Efficient Regeneration Module for Carbon Capture Systems in NGCC Applications

The objective of this project is to design, fabricate, and test a highly efficient regeneration module capable of providing an ultra-lean absorption solution that is required for capturing CO 2 from dilute sources at 95% or better efficiency. By integrating this advanced regenerator module with SRI International’s Mixed Salt Process (MSP) absorption modules, SRI expects to demonstrate significant progress toward a reduction in cost of capture versus the DOE reference natural gas combined cycle (NGCC) plant with carbon capture. SRI designed, built, and tested an advanced stripper to enhance the performance of SRI’s MSP for CO 2 capture – a transformational ammonia-based solvent technology – for natural gas (NG) power sources. The testing of the advanced stripper for MSP was conducted at an SRI site using a simulated flue gas stream equivalent to about 10 kWe. The research work included modeling of the advanced stripper and integrating it with the MSP absorbers; studying the strategies for producing very highly alkaline lean solvent with minimized emissions; operating the stripper with advanced heat integration to improve process efficiencies; and collecting critically important data for a detailed techno-economic analysis (TEA). The project tasks were designed to address concerns relating to scale-up and integration of the technology to NG power plants—more specifically, to maximize the carbon capture efficiency achievable with MSP and identify pathways to achieve higher capture efficiencies and ultimately zero net carbon emissions. SRI teamed up with a process modeling company (OLI Systems), a process and chemical engineering company (Trimeric Corporation), and a cost-sharing commercial partner (Baker-Hughes – a leading multinational company that designs, manufactures, and services transformative energy technologies) to execute the project. The research findings will accelerate the MSP development and pave the way for the technology to reach the DOE’s goal, and ultimately commercialization of the MSP technology for low-cost CO 2 capture from NGCC flue gas and other dilute CO 2 sources.

03 NATURAL GAS↗
DOE OSTI2024

Bringing Alaska's Carbon Ore, Rare Earth, and Critical Minerals (CORE-CM) into Perspective

The final report outlines the outcomes of the Alaska CORE-CM Program, funded by the U.S. Department of Energy under award DE-FE0032050. Led by the University of Alaska Fairbanks and the Alaska Division of Geological and Geophysical Surveys, with assistance from other organizations, the project assessed Alaska's potential for Carbon Ore, Rare Earth Elements, and Critical Minerals (CORE-CM). Leveraging advanced analytical techniques, the project identified high-potential resource basins, evaluated geochemical and satellite data, and conducted targeted field investigations. Findings revealed promising concentrations of critical minerals in legacy samples and newly collected materials. The project also investigated innovative extraction technologies, including BioExtraction and use of supercritical CO2, which show significant promise for sustainable resource recovery. Additionally, the study explored the reuse of waste streams from active mining operations and coal byproducts such as using alkali-activated coal ash to manufacture concrete. Infrastructure and logistical challenges in Alaska’s remote regions are discussed, alongside strategies to establish a Technology Innovation Center aimed at advancing CORE-CM development in Alaska. The report includes actionable insights to support Alaska’s critical role in securing domestic supplies of essential minerals while addressing economic, environmental, and technological challenges.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

AmeriFlux FLUXNET-1F US-PFr SE4 Tussock-2 CHEESEHEAD 2019

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-PFr SE4 Tussock-2 CHEESEHEAD 2019. This is the FLUXNET version of the carbon flux data for the site US-PFr SE4 Tussock-2 CHEESEHEAD 2019 produced by applying the standard ONEFlux (1F) software. Site Description - This tower (3m tripod) is located in the southeastern quadrant of the 10 x 10km study domain. It is located in a tussock (0.3 - 1m grasses). Located next to stream.

Desai, Ankur [University of Wisconsin-Madison]↗
DOE OSTI2024

JAMES BUTTLE REVIEW: Interflow, subsurface stormflow and throughflow: A synthesis of field work and modelling

Interflow, throughflow and subsurface stormflow are interchangeable terms that refer to the lateral subsurface flow above a restricting layer of lower hydraulic conductivity that occurs during and following storm events. Interflow (used here) is a more dominant process in steeper catchments with high infiltration capacity soils overlying a more impermeable soil or geologic layer. Interflow as a runoff process was first recognised in the early 1900s, yet hydrologists still struggle to predict its occurrence, persistence, importance, interaction with other streamflow generation processes, and potential to connect to valleys and streams during and following storms. We review the history of interflow research and address some of the challenges in understanding its role in runoff production. We argue that characterising the controls on interflow initiation and occurrence relies on detailed field observations of subsurface properties, which exist only in limited experimental settings. This data shortcoming contributes to our inability to predict interflow or determine its contribution to streamflow more broadly. There remain many opportunities to advance our understanding of interflow that include both modelling and experimental or observational approaches in hydrology.

hillslope hydrology↗
DOE OSTI2026

RC-SFA Data Management Templates and Guidance for Standardized, Reusable AI-Ready Data Packages

This data package provides templates and supporting documentation developed by the River Corridor Science Focus Area (RC-SFA; https://www.pnnl.gov/projects/river-corridor) to communicate its approach to managing and publishing AI-ready data. The package is intended to help data users and data producers understand the structures, metadata practices, and quality-control approaches that support consistent, reusable, and machine-actionable data products across RC-SFA studies. Rather than focusing on a single experimental dataset, this package documents the data management framework used to make RC-SFA data easier to find, ingest, navigate, and interpret. The materials in this package reflect RC-SFA practices for standardized data package organization, including the use of a human- and machine-readable README, file-level metadata, data dictionaries, descriptive file naming, method identifiers, and automated and review-based quality assurance procedures. Together, these components illustrate how RC-SFA extends FAIR data principles toward AI-readiness by prioritizing deep metadata, consistency across data packages, and support for informed downstream reuse by both humans and computational tools. This dataset is comprised of (1) readme; (2) presentation slides with an overview of RC-SFA approach and guidance; (3) document of RC-SFA best practices; (4) data dictionary (dd); (5) file level metadata (flmd); and a subfolder containing templates for dd and flmd. All files are .csv and .pdf. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.

AI-readiness↗
DOE OSTI2025

Monitoring river flow status using low-cost wildlife camera and image segmentation artificial intelligence

Continuous measurement and monitoring of surface water coverage in non-perennial streams are essential for understanding the exchange fluxes between surface and subsurface waters under both inundated and non-inundated conditions. In this study, a wildlife camera photo-based framework was developed to monitor small stream water inundation, depth, discharge, and velocity. Two advanced machine learning models, YOLOv8 and Mask2Former, were utilized to efficiently analyze images captured by wildlife cameras. The accuracy of the framework was validated against on-site depth measurements at six sites in the Yakima River Basin, along with the gage height, discharge, and velocity data from four USGS sites. This approach facilitates long-term, continuous monitoring and quantification of river intermittency and water availability with high precision and low cost, thereby advancing river ecosystem research and management.

machine learning↗
DOE OSTI2024

Hydrologic connectivity and dynamics of solute transport in a mountain stream: Insights from a long-term tracer test and multiscale transport modeling informed by machine learning

The movement of solutes in a watershed is a complex process with multiple interactions and feedbacks across spatial and temporal scales. Modeling the dynamics of solute transport along diverse hydrologic pathways within watersheds – from hillslopes to stream channels and in and out of the hyporheic zones – is challenging but critically important, as these processes integrate and contribute to the biogeochemical functioning of the river corridor up to the river network scale. Here we use results from a long-term network-scale tracer test at the H.J. Andrews experimental forest in western Cascade Mountains, Oregon, USA to inform a multiscale framework for transport in stream corridors. The framework uses a Lagrangian-based subgrid model to represent the effects of hyporheic exchange flow and advective transport at stream network scales. The spatially and temporally resolved stream discharge needed for the transport model is imputed across the river system by an entity-aware long short-term memory network. Modeled concentrations show good agreements with the observations and exhibit power scaling laws indicative of a very wide range of timescales over which hyporheic exchange flow occurs. Our results demonstrate a data-informed modeling framework that links dynamical processes occurring at small scales to a network context to help understand how changes at reach scale cascade into network-scale effects, providing a useful tool for sustainable river basin management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The potential of carbon markets to accelerate green infrastructure based water quality trading

Green infrastructure solutions can improve in-stream water quality in lieu of building electricity-consuming gray infrastructure. Permitted under the United States Clean Water Act, these programs allow regulated utilities to trade point-source water quality obligations with non-point source mitigation efforts in the watershed. Carbon financing can provide an incentive for water quality trading. Here we combine data on impaired waters, treatment technologies, and life cycle greenhouse gas emissions in the Contiguous United States, and compare traditional treatment technologies to alternative green infrastructure. We find green infrastructure could save $\$15.6$ billion dollars, 21.2 terawatt-hours of electricity, and 29.8 million tonnes of carbon dioxide equivalent emissions per year while sequestering over 4.2 million tonnes CO2e per year over a 40 year time horizon. Green infrastructure solutions may have the potential to generate $\$679$ million annually in carbon credit revenue (at $\$20$ per credit), which represents a unique opportunity to help accelerate water quality trading.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

AmeriFlux FLUXNET-1F US-SSH Susquehanna Shale Hills Critical Zone Observatory

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-SSH Susquehanna Shale Hills Critical Zone Observatory. This is the FLUXNET version of the carbon flux data for the site US-SSH Susquehanna Shale Hills Critical Zone Observatory produced by applying the standard ONEFlux (1F) software. Site Description - The Susquehanna Shale Hills Critical Zone Observatory is comprised of one first-order catchment in the Susquehanna River basin. This catchment, known as Shale Hills, is about 8 hectares in total area. The stream that defines the Shale Hills catchment flows into Shavers Creek in the Juniata River sub-basin. The vegetation cover at Shale Hills is dominated by deciduous broadleaf forest, with some evergreen needleleaf trees along the stream.

Forsythe, Brandon R.↗
DOE OSTI2025

Baseline Cost Model for Hydropower: Documentation (2025)

Hydropower currently contributes about 80 GW of conventional and 23 GW of pumped storage capacity to the United States (US) power grid. Previous studies have estimated a considerable amount of remaining US hydropower resources, including non-powered dams (NPD) (Hadjerioua et al., 2012), new stream-reach developments (NSD) (Kao et al., 2014), pumped storage hydropower (PSH) and canal/conduit (Kao et al., 2022). The combined theoretical capacity potential of these various hydropower resources is comparable to the existing US hydropower capacity. There is a continuing interest in developing this hydropower potential, particularly to help meet the increasing demand for electricity. However, available data (Sasthav and Oladosu, 2022) show that the rate of new hydropower development has slowed considerably over time despite the interest of industry stakeholders. This is partly due to the competition from other energy resources and from the highly dispersed nature of remaining hydropower resources, which lead to high information requirements for evaluating the feasibility of potential projects. Cost information provides the most succinct summary of the feasibility of a potential hydropower project required by stakeholders, including developers, investors, policymakers, consumer groups, etc., considering investment options. The best estimates of hydropower costs can be obtained through detailed engineering design and cost assessments of individual projects. However, this approach has high data and resource (time, funds, cross-disciplinary expertise) requirements that render it inapplicable for rapid cost estimation with limited data. Although innovative approaches can overcome some of these impediments (see Oladosu and Ma, 2024 for such an application to potential NPD projects), the development of such approaches still requires significant amounts of resources and are not generally applicable to all hydropower project types. Therefore, statistical and parametric methods using simpler cost specifications remain of significant utility to hydropower stakeholders and are, at the least, complementary to more detailed approaches, particularly when evaluating many potential projects.

13 HYDRO ENERGY↗
DOE OSTI2026

Public water supply infrastructure extensification and diversification in surface waters is insufficient to meet future demands in Texas

The data were developed to evaluate the capacity of existing and potential new surface water supply infrastructure to meet projected public water demands across districts in Texas under multiple future socioeconomic and climate scenarios. The database integrates hydrologic, water quality, infrastructure, energy, cost, demographic, and demand-projection information for candidate surface water supply locations. Candidate sites include stream reaches, waterbodies, reservoir surplus locations, and potential new reservoir sites. Water availability is characterized using historical and projected flow conditions, while site suitability is evaluated using five indicators: Water Availability Index (WAI), Water Quality Index (WQI), Energy Requirement Index (ERI), Water Treatment Cost (WTC), and Water Infrastructure Cost (WIC). The datasets include statewide candidate-site information, district-level demand projections under Shared Socioeconomic Pathways (SSPs), runoff-based allocation constraints, climate-stress metrics, and optimization outputs evaluating alternative infrastructure planning strategies. Optimization results compare Business-as-Usual (BAU) and All Surface Water (AllSW) demand-management approaches under both scaled and fixed cost-cap strategies. Associated validation datasets provide district-level feasibility assessments, infrastructure selection outcomes, cost-cap utilization, demand satisfaction metrics, and constraint diagnostics. Additional datasets quantify projected changes in storage and flow conditions as well as water availability stress for both existing and newly selected intake locations under the SSP5 scenario for mid-century and late-century climate conditions. Together, these datasets support assessment of the extent to which surface-water infrastructure expansion and diversification strategies can satisfy future public water demands while accounting for hydrologic, economic, and planning constraints across Texas. Dataset(s) Description Dataset_preoptimization.xlsx Comprehensive pre-optimization dataset containing candidate water-supply sites and associated hydrologic, water-quality, infrastructure, climate, demographic, runoff, and demand-projection variables used as inputs to the optimization analyses. Includes variable descriptions and the full statewide candidate-site database. District_level_site_selection.zip - Compressed archive containing all SSP-specific district-level optimization result files MESIO_ssp1_results.xlsx District-level site selection results for SSP1 (MESIO). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. MESID_ssp2_results.xlsx District-level site selection results for SSP2 (MESID). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. LCMRD_ssp3_results.xlsx District-level site selection results for SSP3 (LCMRD). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. IRDev-Low_ssp4l_results.xlsx District-level site selection results for SSP4-Low (IRDev-Low). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. IRDev-High_ssp4h_results.xlsx District-level site selection results for SSP4-High (IRDev-High). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. RSIM_ssp5_results.xlsx District-level site selection results for SSP5 (RSIM). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. tx_hydrological_stress.xlsx Hydrological stress dataset for existing and newly selected intake locations. Includes projected mid-century and late-century changes, gain/loss classifications, planning strategy information, and accompanying variable descriptions. Also includes water-stress metrics derived from historical and projected low-flow conditions.

Okoye, Perpetua I. (ORCID:0000000215545033)↗
DOE OSTI2024

AmeriFlux FLUXNET-1F US-PFd NW3 Tussock-1 CHEESEHEAD 2019

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-PFd NW3 Tussock-1 CHEESEHEAD 2019. This is the FLUXNET version of the carbon flux data for the site US-PFd NW3 Tussock-1 CHEESEHEAD 2019 produced by applying the standard ONEFlux (1F) software. Site Description - This tower (3m tripod) is located in the northwestern quadrant of the 10 x 10km study domain. It is located in a tussock (1 - 1.5m tall grasses). There is a southwest-to-north-oriented stream that passes by the east side of the tower.

Desai, Ankur↗
DOE OSTI2024

Heterogeneity in Permeability and Particulate Organic Carbon Content Controls the Redox Condition of Riverbed Sediments at Different Timescales

Abstract The hydrological and biogeochemical properties of the hyporheic zone in stream and riverine ecosystems have been extensively studied over the past two decades. Although it is widely acknowledged that sediment heterogeneity can influence biogeochemical reactions, little effort has been made to understand the role of heterogeneity on the spatiotemporal variability of riverbed redox conditions under changing flow dynamics at different timescales. Here we integrate a mechanistic model and field data to demonstrate that heterogeneity in permeability plays a vital role in modulating sediment redox conditions at both seasonal (annual) and event (daily‐to‐weekly) timescales, whereas heterogeneity in particulate organic carbon (POC) content only has a comparable influence on redox conditions at the seasonal timescale. These findings underscore the importance of accurately characterizing sediment heterogeneity, in terms of permeability and POC content, in quantifying biogeochemical dynamics in the riverbed and hyporheic zones of riverine ecosystems.

Geology↗
DOE OSTI2026

WHONDRS River Corridor Surface Water Metabolites and Geochemistry from Global Sites

This dataset supports a broader study examining the character of organic matter that may be delivered to subsurface sediments via hydrologic exchange. To implement the global survey, free stream sampling kits were provided to interested volunteers throughout the world. Samples were collected with minimal constraints in terms of location, but following strict protocols, and shipped for metabolomic analysis via Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). In addition, basic geochemistry analyses (e.g., dissolved organic matter concentration) were conducted, standardized photos of each field system were taken, and extensive metadata were captured. Sampling began in 2018 and is ongoing as of 2025. This dataset is comprised of one folders of field photos, one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data, and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) international generic sample number (IGSN) mapping file; (6) field protocol; and (7) a subfolder with sample data. The sample data subfolder contains (1) surface water dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) methods codes; (3) surface water FTICR methods; and (4) a subfolder of 12 Tesla (12T) FTICR-MS data. This folder contains three subfolders, one containing the.xml files, one containing the CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). All files are .csv, .pdf, .R, .xml, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, or .png. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.

Biogeochemistry↗
DOE OSTI2024

AmeriFlux US-OPE Optimizing Production Inputs for Economic and Environmental Enhancement (OPE3)

This is the AmeriFlux version of the carbon flux data for the site US-OPE Optimizing Production Inputs for Economic and Environmental Enhancement (OPE3). Site Description - The Optimizing Production Inputs for Economic and Environmental Enhancement (OPE3) site is located at the Beltsville Agricultural Research Center in Prince George's County, MD, and consists of a 22-ha production field, with an adjacent riparian wetland and first-order stream. Scientists from several U.S. Federal agencies, universities (foreign and domestic), and private industry have conducted multidisciplinary research at this location since 1998.

Alfieri, Joe↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2024

Organic Matter Concentration and Composition in November 2021 and April 2022 from 12 Streams Impacted by the 2020 Holiday Farm Fire (v2)

This dataset represents results from a field study aiming to understand storm induced transport of pyrogenic materials to streams impacted by varying degrees of burn severity. Time series samples were collected at 5 sites within the McKenzie River Watershed (Oregon, USA) whose catchment were each completely engulfed by the 2020 Holiday Farm Fire. An additional 7 sites were sampled once during the storm. The samples were collected during storm events in November 2020, January 2021, November 2021, and April 2022. Samples were characterized for benezenepolycarboxylic acids (BPCA), ultra-high resolution mass spectrometry, dissolved organic carbon and optics (absorbance and fluorescence). Fourier-transform ion cyclotron resonance mass spectrometry (FTICR) and dissolved organic carbon data from the November 2020 (referred to as “EWEB_2020”) sampling can be found in a separate data package (doi: 10.15485/1869708). NOTE: The 2020 samples were run on FTICR-MS in two unique instances. The first run can be found in the previous data package (EWEB_2020). The second run is included in this data package. These samples were run for a second time so that the data were more directly interoperable with the other samples in this data package. We have not done any investigation into the differences/similarities between these datasets and the previously ran/published data in the other data package. This data package was originally published in November 2024. It was updated in April 2025 (v2; new and modified files). See the change history section below for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset contains (1) file-level metadata; (2) data dictionary; (3) data package readme; (4) metadata; (5) methods information; (6) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data; (7) excitation emission matrix (EEM) methods; and (8) a sub-folder with processed EEM data (9) benzene polycarboxylic acid (BPCA) concentration data; (10) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; and (11) folder of high-resolution characterization of organic matter via 12 Tesla FTICR-MS generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The EEMs sub-folder contains two additional folders; the Absorbance and Fluorescence folders which contain the processed EEMs absorbance and fluorescence data respectively. This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗