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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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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Reconfiguration of Analog Electronics for Extreme Environments: Problem or Solution?

This paper argues in favor of adaptive reconfiguration as a technique to expand the operational envelope of analog electronics for extreme environments (EE). In addition to hardening-by-process and hardening-by-design, "hardening-by-reconfiguration", when applicable, could be used to mitigate drifts, degradation, or damage on electronic devices (chips) in EE, by using re-configurable devices and an adaptive self-reconfiguration of their circuit topology. Conventional circuit design exploits device characteristics within a certain temperature/radiation range; when that is exceeded, the circuit function degrades. On a reconfigurable device, although component parameters change in EE, as long as devices still operate, albeit degraded, a new circuit design, suitable for new parameter values, may be mapped into the reconfigurable structure to recover the initial circuit function. Partly degraded resources are still used, while completely damaged resources are bypassed. Designs suitable for various environmental conditions can be determined prior to operation or can be determined in-situ, by adaptive reconfiguration algorithms running on built-in digital controllers. Laboratory demonstrations of this technique were performed by JPL in several independent experiments in which bulk CMOS reconfigurable devices were exposed to, and degraded by, low temperatures (approx. 196 C), high temperatures (approx.300 C) or radiation (300kRad TID), and then recovered by adaptive reconfiguration using evolutionary search algorithms. Taking this technology from Technology Readiness Level (TRL) 3 to TRL 5 is the target of a current NASA project.

Field Programmable Transistor Array (FPTA)↗
DOE OSTI2023

Reaction–Diffusion Coupling Facilitates the Sequential Precipitation of Metal Ions from Battery Feedstock Solutions

Here, the development of new technologies for chemical separations is urgently needed to meet the surging demand for critical materials that has strained resources and caused environmental challenges. Inspired by the classic Liesegang experiment, we demonstrated the separation of critical metal ions based on the coupling of ion diffusion and precipitation kinetics. For this purpose, a model feedstock solution simulating dissolved battery electrodes was placed on top of a hydrogel loaded with a precipitating agent, namely sodium hydroxide. As the lithium, manganese, cobalt, and nickel ions diffused into the gel, a gradient of precipitates formed along the length of the reactor. Elemental analysis of the spatially distributed precipitates showed the enrichment of nickel near the gel-solution interface, followed by the formation of an almost pure (>96%) manganese product further along the reactor. Optimization experiments revealed that a sodium hydroxide concentration of 10 mM and a gel/solution volume ratio of 2:1 favored efficient separations. The robustness of the method was demonstrated in four out of five feedstock compositions of typically used battery cathodes. Our proof-of-concept experiments present a paradigm for critical materials separations that does not require specialty chemicals, binding agents, membranes, or toxic solvents.

25 ENERGY STORAGE↗
DOE OSTI2022

microTrait: A Toolset for a Trait-Based Representation of Microbial Genomes

Remote sensing approaches have revolutionized the study of macroorganisms, allowing theories of population and community ecology to be tested across increasingly larger scales without much compromise in resolution of biological complexity. In microbial ecology, our remote window into the ecology of microorganisms is through the lens of genome sequencing. For microbial organisms, recent evidence from genomes recovered from metagenomic samples corroborate a highly complex view of their metabolic diversity and other associated traits which map into high physiological complexity. Regardless, during the first decades of this omics era, microbial ecological research has primarily focused on taxa and functional genes as ecological units, favoring breadth of coverage over resolution of biological complexity manifested as physiological diversity. Recently, the rate at which provisional draft genomes are generated has increased substantially, giving new insights into ecological processes and interactions. From a genotype perspective, the wide availability of genome-centric data requires new data synthesis approaches that place organismal genomes center stage in the study of environmental roles and functional performance. Extraction of ecologically relevant traits from microbial genomes will be essential to the future of microbial ecological research. Here, we present microTrait , a computational pipeline that infers and distills ecologically relevant traits from microbial genome sequences. microTrait maps a genome sequence into a trait space, including discrete and continuous traits, as well as simple and composite. Traits are inferred from genes and pathways representing energetic, resource acquisition, and stress tolerance mechanisms, while genome-wide signatures are used to infer composite, or life history, traits of microorganisms. This approach is extensible to any microbial habitat, although we provide initial examples of this approach with reference to soil microbiomes.

Karaoz, Ulas↗
NASA NTRS1983

Early season spring small grains direct proportion estimation - Development and evaluation of a Landsat based methodology

The Inventory Technology Development (ITD) project of the Agriculture and Resources Inventory Surveys Through Aerospace Remote Sensing (AgRISTARS) program has developed an accurate, automated technology for early season estimation of spring small grains areal proportion from Landsat MSS data. The design criteria for an early season procedure included estimates available within the first 30 days of the growing season, low data processing/preprocessing requirements and no need for scene-to-scene registration. The prototype estimator which meets the design goals is based on a constrained linear model in which the observed spectral response of an entire scene is modeled as a linear combination of the major constituent elements in the scene. The procedure was evaluated over 100 sample segments collected for crop years 1976 through 1979 in the U.S. Northern Great Plains. Analysis of the test results indicated accuracy that compare favorably with both the automated at-harvest technologies tested during the FY81-82 AgRISTARS Spring Small Grains Pilot experiments and earlier analyst-intensive at-harvest technologies.

Phinney, D. E.↗
NASA NTRS2012

Returning an Entire Near-Earth Asteroid in Support of Human Exploration Beyond Low-Earth Orbit

This paper describes the results of a study into the feasibility of identifying, robotically capturing, and returning an entire Near-Earth Asteroid (NEA) to the vicinity of the Earth by the middle of the next decade. The feasibility of such an asteroid retrieval mission hinges on finding an overlap between the smallest NEAs that could be reasonably discovered and characterized and the largest NEAs that could be captured and transported in a reasonable flight time. This overlap appears to be centered on NEAs roughly 7 m in diameter corresponding to masses in the range of 250,000 kg to 1,000,000 kg. The study concluded that it would be possible to return a approx.500,000-kg NEA to high lunar orbit by around 2025. The feasibility is enabled by three key developments: the ability to discover and characterize an adequate number of sufficiently small near-Earth asteroids for capture and return; the ability to implement sufficiently powerful solar electric propulsion systems to enable transportation of the captured NEA; and the proposed human presence in cislunar space in the 2020s enabling exploration and exploitation of the returned NEA. Placing a 500-t asteroid in high lunar orbit would provide a unique, meaningful, and affordable destination for astronaut crews in the next decade. This disruptive capability would have a positive impact on a wide range of the nation's human space exploration interests. It would provide a high-value target in cislunar space that would require a human presence to take full advantage of this new resource. It would offer an affordable path to providing operational experience with astronauts working around and with a NEA that could feed forward to much longer duration human missions to larger NEAs in deep space. It represents a new synergy between robotic and human missions in which robotic spacecraft would retrieve significant quantities of valuable resources for exploitation by astronaut crews to enable human exploration farther out into the solar system. The capture, transportation, examination, and dissection of an entire NEA would provide valuable information for planetary defense activities that may someday have to deflect a much larger near-Earth object. Transportation of the NEA to lunar orbit with a total flight time of 6 to 10 years would be enabled by a ~40-kW solar electric propulsion system with a specific impulse of 3,000 s. The flight system could be launched to low-Earth orbit (LEO) on a single Atlas V-class launch vehicle, and return to lunar orbit a NEA with at least 28 times the mass launched to LEO. Longer flight times, higher power SEP systems, or a target asteroid in a particularly favorable orbit could increase the mass amplification factor from 28-to-1 to 70-to-1 or greater. The NASA GRC COMPASS team estimated the full life-cycle cost of an asteroid capture and return mission at approx.$2.6B.

solar electric propulsion↗
DOE OSTI2022

Autogenous acid production using a regulated bio-oxidation method for economical recovery of REEs and critical metals from coal-based resources

Acid is a necessary component for the successful leaching of minerals containing REEs (rare earth elements) and other sources. Pyrite (FeS2), which is present in REE containing minerals, can be used to produce acid. Pyrite is utilized as a source to create ferric sulfate and sulfuric acid in the presence of A. Ferroxidans. Such microorganism-based bio-oxidation necessitates the establishment of optimal conditions for continual acid production. For efficient acid generation, additional optimization was done by varying residence time, solid percentage, and airflow rate. A step-by-step analysis and associated details are offered in this work, which used pyrite to create acid for leaching. For the bio-oxidation of pyrite with varying purity, an automated bioreactor was used. Scanning electron microscopy with energy-dispersive X-ray spectroscopy was used to examine the morphology and elemental content of bioleaching sediments. Eh and pH measurements were continuously done to ensure healthy operation of the bioreactors. The analysis suggested that, the Eh value in the range of ∼ 640–680 mV, pH range of ∼ 1.3–1.5 and residence time of 4–6 days with 6% solid feed are favorable conditions of operation.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Irrigation Modernization Task 4: Accelerating Energy Solutions (FY2022 Final Report)

This report offers insights on energy solutions for irrigation modernization that serve the needs of farmers as well as residents and industry in the local community. Solutions are found in the irrigation districts where local generation from renewable energy sources – solar, hydro, and wind – can be combined with energy storage and customer loads. These combined resources configured in microgrids can lower costs during peak loads and provide resiliency by maintaining electricity supply during outages. The goal of this project, as stated in the FY2022 AOP, is to promote realization of energy solutions that are tailored to physical location, community, infrastructure, and energy value streams. Further, it is to develop examples of how to increase value of, and overcome barriers to, energy solutions in the context of irrigation modernization. In pursuit of that goal, the project looked at options for: 1) Reducing the cost of energy consumed in irrigation systems, 2) Increasing the revenue from surplus power generation, and 3) Deploying new power generation configured as part of a local microgrid. Potential solutions to reducing energy costs and increasing surplus power revenue revolve around addressing regulatory and legal constraints tied to how power is purchased by and sold to the irrigator or irrigation district. Some headway was made in identifying barriers and ways to push utilities to be more accommodating to distributed energy sources; however, for the most part, real progress hinges on changes at the regulatory and legislative level. Deployment of local, renewable generation systems can be implemented provided the economics of the project and the location are favorable. In concert with Famers Conservation Alliance and Energy Trust of Oregon, a number of approaches were studied in the past year, including off-grid solar powered pumps, grid-tied community solar projects, and in-conduit canal hydropower systems. Ultimately three viable projects were identified: 1) North Unit Irrigation District/City of Redmond, Oregon Critical Facility Microgrid – offers combined in-conduit hydro and solar power generation. 2) Wallowa County/Joseph, Oregon Irrigation System Upgrades – centered on upgrades to a non-powered dam that will add a turbine as well as in-conduit power in canal feeders downstream. 3) Medford, Oregon Wastewater Treatment Plant Biogas Cogeneration System – centered on building out biogas storage and grid upgrades to power the plant, sell excess power, and provide emergency backup power (supplanting a diesel generator). Each of these projects has characteristics that broaden the understanding of the value of microgrids employing renewable energy to achieve resiliency and net-zero carbon goals. The first two projects are centered on new hydropower systems. Although the Medford project is only tangentially tied to an irrigation district, it was selected for study analysis as it was the only one mature enough (with sufficient data) to complete an analysis within this project year. Thus, we chose to move forward developing a case study, in concert with the Community Water-Power Resilience project, to demonstrate a method for evaluating such projects. Essentially, this case study serves as a template for studies to be carried out next year that more directly involve irrigation system hydropower, e.g., the project at the Wallowa County/Joseph, Oregon Irrigation System. Lastly, it is recognized that the locations and case studies in this report are all located in Oregon. We recognize this as a limitation. While the intent is not to ignore other states or regions, this result is driven by the fact that we have cultivated a collaboration with non-profit entities in Oregon that focus on these topics – Farmers Conservation Alliance and Energy Trust of Oregon. These partners were central to identifying projects that may be good fits for this program. A goal in the coming year is to establish collaboration with entities in other states/regions that, similarly, can connect us to potential projects in their geographic area. The potential benefits from the WPTO’s support for demonstration projects as energy solutions in irrigation districts include: (1) Alternative power supplies for communities and farms using renewable, carbon-free energy resources, (2) Cost savings for electricity for communities and farms, (3) Resiliency of power supplies for critical loads when electricity from the grid is not available, (4) Resiliency of power supplies for critical infrastructure in the event of catastrophic events, and (5) Demonstration of irrigation modernization projects that provide resilience and a reduced carbon footprint to irrigation districts and nearby communities. These deployments can serve as vanguards/archetypes spurring similar projects in other districts and states.

13 HYDRO ENERGY↗
DOE OSTI2025

Investigation into Scalable and Detection-Enhanced Satellite Conjunction Assessment

Imaging opportunities (viewable conjunctions) of Resident Space Objects (RSOs) by satellites are not continuously discovered. We propose to continuously produce and report viewable conjunctions among objects in orbit. Viewable conjunctions are events in space and time when a satellite may favorably view a Resident Space Object (RSO). Favorability is defined by a set of constraints, e.g., solar illumination, distance between observer and target, orbital location for viewable event. Computing viewable conjunctions requires calculation of orbital propagation while considering constraints based on the state vectors of position, velocity, with covariance for both satellite and RSO. We propose two parallel lanes of effort: acceleration and research. The objective of acceleration is to avoid missed opportunities and reduce latency for satellite maneuver requests through continuous prediction and reporting of viewable conjunctions. The effort will begin by deploying currently available software on dedicated systems and continue with optimizing the code for high performance computing hardware. The research lane aims to expand RSO inspection and modeling capabilities. Among our current research ideas are spectral characterization of RSO materials and planning multiple observations to recover RSO 3D form. Computing resources at Oak Ridge National Laboratory (ORNL) are available for the acceleration work. Laika, Maxar conjunction prediction dashboard software, and Bluesim, Maxar orbital propagation software, are expected to be the first software in the acceleration lane. Laike and Bluesim are to be provided by the sponsor, and output will be made accessible through its dashboard. Deliverables will follow a gated schedule to the sponsor. ORNL will provide progressively more robust viewable conjunction assessments from both modelled and actual ephemerides.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Mid-Century Net-Zero Scenario for the State of Wyoming and its Economic Impacts

Clean hydrogen has the potential to help achieve 10% economy-wide emissions reductions by 2050 relative to 2005, promote energy security and resilience, and develop a new economy in the United States. In 2030, the hydrogen economy could create about 100,000 new jobs to build new capital projects and clean hydrogen infrastructure. The Wyoming Energy Authority recently announced the state’s energy strategy, which establishes a goal of net-zero emissions by 2050. Under all likely scenarios, achieving a mid-century net-zero target will pose challenges and create opportunities for Wyoming’s energy sector. If executed properly, the transition could favorably affect the state’s economy overall in the long term. This research program examines the economic impact of fossil energy production in Wyoming and provides various predictions for future energy mixes to achieve net-zero emissions. Preliminary work suggests that Wyoming-based hydrogen production could have significant economic benefits and job creation implications for Wyoming. This study further assesses Wyoming’s opportunities to create hydrogen-based industries, assess economic impacts, identify knowledge gaps and research needs, and create a Hydrogen Center of Excellence to accelerate commercialization and deployment. This project helped to understand Wyoming's areas of focus for research and development and identified its areas of strength and potential challenges in creating a hydrogen ecosystem. As a result of this study, we estimate that for blue hydrogen produced from coal and gas resources, the overall cost reduction will be driven mainly by the carbon-sequestration tax credit and the improvement in carbon capture. Mature technologies, like SMR and PSA, will make limited contributions. They have no or limited reductions from an additional capacity deployment in future costs. We also understand the importance of continued support from public and private sectors for Carbon Capture and Storage (CCS)-related research, development, and demonstration programs at federal and state levels. The successful and efficient production of blue hydrogen requires a unique blend of energy resources, geology, regulation, law, and infrastructure. Wyoming has the distinction of meeting all these demands. The team also estimates that the availability and command of water resources accessible for hydrogen production are crucial for developing new projects. Water treatment, use, and disposal after treatment will also make projects possible. Primarily, this is relevant for hydrogen made using renewable energy. Wyoming has one of the best wind resource capacity in the nation. Harnessing this resource is challenging due to limited transmission line availability. Hydrogen could become one of the solutions to the stranded resource problem, primarily if the water availability challenge is addressed. Using produced oil & gas water could help to solve the problem. A commonly cited barrier to the expansion of hydrogen markets is the cost associated with constructing new pipelines, which typically require large amounts of capital to develop. Wyoming already possesses much of the export infrastructure needed to connect Wyoming’s hydrogen production with major markets across the West Coast, Pacific Northwest, Midwest, and Front Range regions of the United States, where a large portion of Wyoming’s natural gas is already transported. In addition to transportation by pipeline, rail transportation of hydrogen has also proven feasible. Wyoming uses its extensive railway system to transport large amounts of coal to its export partners across the United States. By using cryogenic or compressed-gas cars, Wyoming has the potential to add hydrogen to its existing network of railroad energy exports. The same technology may also be applied to hydrogen transport via trucks traveling interstate highways. Wyoming’s workforce is ready to meet the demands of clean hydrogen development. Many of the skills and training needed for hydrogen production are the same skills already possessed by Wyoming’s oil & gas and coal workforce. Many government and industry leaders expect clean hydrogen and other low-carbon energy projects to generate significant job growth and to recruit many already-trained oil & gas and coal workers whose jobs may be displaced. As energy companies seek to penetrate the markets for Wyoming hydrogen production, there is a natural mutual benefit to Wyoming’s workers and companies seeking to launch projects with the assistance of a trained workforce. Wyoming’s university and community college system have adopted several programs to ensure that highly qualified engineers and other technically skilled employees continue to graduate with skills to support the development of hydrogen and other innovative energy projects moving forward. Throughout the project, stakeholder outreach and education took many forms, including meetings with several major companies in the industry, collaborating with local government organizations, educational organizations, and national laboratories, tribal outreach and engagement, the sponsoring of several hydrogen-focused projects in many departments throughout the University of Wyoming, and developing a collaboration with international universities. The products of these collaborations consist of working relationships with several companies in the industry, educational institutions, national labs, and local government, as well as strong connections with individuals who will play an essential role in the success of the Hydrogen Energy Research Center.

08 HYDROGEN↗
DOE OSTI2021

Hotter droughts alter resource allocation to chemical defenses in piñon pine

Abstract Heat and drought affect plant chemical defenses and thereby plant susceptibility to pests and pathogens. Monoterpenes are of particular importance for conifers as they play critical roles in defense against bark beetles. To date, work seeking to understand the impacts of heat and drought on monoterpenes has primarily focused on young potted seedlings, leaving it unclear how older age classes that are more vulnerable to bark beetles might respond to stress. Furthermore, we lack a clear picture of what carbon resources might be prioritized to support monoterpene synthesis under drought stress. To address this, we measured needle and woody tissue monoterpene concentrations and physiological variables simultaneously from mature piñon pines ( Pinus edulis ) from a unique temperature and drought manipulation field experiment. While heat had no effect on total monoterpene concentrations, trees under combined heat and drought stress exhibited ~ 85% and 35% increases in needle and woody tissue, respectively, over multiple years. Plant physiological variables like maximum photosynthesis each explained less than 10% of the variation in total monoterpenes for both tissue types while starch and glucose + fructose measured 1-month prior explained ~ 45% and 60% of the variation in woody tissue total monoterpene concentrations. Although total monoterpenes increased under combined stress, some key monoterpenes with known roles in bark beetle ecology decreased. These shifts may make trees more favorable for bark beetle attack rather than well defended, which one might conclude if only considering total monoterpene concentrations. Our results point to cumulative and synergistic effects of heat and drought that may reprioritize carbon allocation of specific non-structural carbohydrates toward defense.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Tailoring the Coordination Micro‐Environment in Nanotraps for Efficient Platinum/Palladium Separation

Abstract Recovering platinum group metals from secondary resources is crucial to meet the growing demand for high‐tech applications. Various techniques are explored, and adsorption using porous materials has emerged as a promising technology due to its efficient performance and environmental beingness. However, the challenge lies in effectively recovering and separating individual platinum group metals (PGMs) given their similar chemical properties. Herein, a breakthrough approach is presented by sophisticatedly tailoring the coordination micro‐environment in a series of aminopyridine‐based porous organic polymers, which enables the creation of platinum‐specific nanotraps for efficient separation of binary PGMs (platinum/palladium). The newly synthesized POP‐o2NH 2 ‐Py demonstrates record uptakes and selectivity toward platinum over palladium, with the amino groups adjacent to the pyridine moieties being vital in improving platinum binding performance. Further breakthrough experiments underline its remarkable ability to separate platinum and palladium. Spectroscopic analysis reveals that POP‐o2NH 2 ‐Py offers a more favorable coordination fashion to platinum ions compared to palladium ions owing to the greater interaction between N and Pt 4+ and stronger intramolecular hydrogen bonding between the amino groups and four coordinating chlorines at platinum. These findings underscore the importance of fine‐tuning the coordination micro‐environment of nanotraps through subtle modifications that can greatly enhance the selectivity toward the desired metal ions.

Chemistry↗
DOE OSTI2025

Reactive CO 2 capture and mineralization of magnesium hydroxide to produce hydromagnesite with inherent solvent regeneration

Valorization of multiple low value streams including CO 2 emissions and magnesium-hydroxide bearing mine tailings to produce magnesium carbonate through reactive CO 2 capture and mineralization provides a less explored opportunity to manage several gigatons of CO 2 emissions. To resolve the feasibility of converting magnesium hydroxide to magnesium carbonate through reactive CO 2 capture and mineralization, CO 2 capture solvents such as sodium glycinate are harnessed to capture CO 2 and react directly with Mg(OH) 2 to produce hydromagnesite (Mg 5 [(CO 3 )4(OH) 2 ]·4H 2 O). This approach eliminates the energy-intensive step of producing high purity CO 2 associated with regenerating the solvent, and redissolving CO 2 to produce magnesium carbonate. Interestingly, while temperatures below 50 °C facilitate CO 2 capture, the mineralization kinetics are slow. However, at higher temperatures, accelerated carbon mineralization is favored by the faster kinetics of Mg(OH) 2 dissolution and precipitation of magnesium carbonate. Reacting Mg(OH) 2 at 90 °C with 15 wt% solids in the presence of 2.5 M sodium glycinate after 3 hours under well-stirred conditions results in an extent of carbon mineralization of 75.5%. The theoretical maximum extent of carbon mineralization when hydromagnesite is formed is 80%. Pre-loading CO 2 on the solvent is also an effective approach to ensure that sufficient CO2 is available for reactive CO 2 capture and mineralization, particularly when dilute CO 2 and N 2 mixtures are used. Higher extents of carbon mineralization are associated with an increase in the particle size and a reduction in the cumulative pore volume. These insights unlock the feasibility of harnessing reactive CO 2 capture and mineralization as a pathway to convert magnesium-hydroxide bearing resources into industrially relevant magnesium carbonate products.

Reactive CO2↗
DOE OSTI2021

The Costs and Feasibility of Floating Offshore Wind Energy in the O'ahu Region

The State of Hawai'i has set a target to achieve a 100% Renewable Portfolio Standard (RPS) by 2045, and is well suited to become the first state to achieve this goal due to its relatively small load, high electricity prices, heavy reliance on imported fossil fuels, and favorable conditions for wind and solar. The Bureau of Ocean Energy Management contracted NREL to conduct a cost and feasibility study to provide information to decision makers on Hawai'i about the viability of floating offshore wind to be a part of the 100% RPS. We used NREL's Offshore Regional Cost Analyzer (ORCA) spatial cost model to evaluate the Levelized Cost of Energy (LCOE) in the region surrounding O'ahu as this is the island with the highest energy demand. The ORCA results showed that LCOE could range from around $\$$83 MWh to $\$$194 MWh for commercial operation dates in 2019 but has the potential to decrease to $\$$48 MWh - $\$$109 MWh by 2032 due to maturing global supply chains, increasing turbine rating, and new technological innovations. These costs are expected to be competitive with global floating wind costs in the early 2030s. The strong wind resource, proximity to infrastructure on land, and benign metocean conditions can potentially compensate for the logistical complexities of installing projects in Hawai'i far from mainland supply chains if sufficient investments are made to develop ports, grid infrastructure, and workforce on O'ahu to support the construction and operation of offshore wind projects. In addition to the cost results, this report also discusses the likely technologies that would comprise floating wind projects near O'ahu, the existing infrastructure available to projects, unique conditions facing offshore wind in the region such as exposure to hurricanes and limits on allowable export cable capacity, newly developed wind resource data sets for the region, and local stakeholder perspectives on offshore wind.

17 WIND ENERGY↗
DOE OSTI2023

Hydroxyl radical‐driven transformations of bisphenol A and 2,4‐dinitroanisole: Experimental and computational analysis

Abstract This study used experimental and computational analysis to investigate the advanced oxidation of bisphenol A (BPA) and 2,4‐dinitroanisole (DNAN). The pseudo first‐order reaction rate constants depended on the molar peroxide ratio and were between 0.13 and 0.28 min −1 for BPA and between 0.018 and 0.032 min −1 for DNAN. The kinetic differences appear to be due in part to the energy requirements for oxidation, which depended on the reaction mechanism but were typically lower for BPA than they were for DNAN. Density functional theory (DFT) was used to develop transformation pathways that included experimentally‐detected byproducts. The most energetically favored pathway for BPA oxidation begins with the formation of hydroxylated derivatives, while for DNAN, the most energetically favorable degradation pathway begins with the substitution of the methoxy group. Overall, these findings demonstrate the power of combining experimental and computational tools to reveal transformation mechanisms during water treatment. Practitioner Points Advanced oxidation transformations for two emerging water pollutants, bisphenol A and dinitroanisole, was investigated. The observed reaction kinetics depended on molar peroxide ratio in a manner that is in keeping with previous findings. Density functional theory‐based analysis revealed reaction energy requirements and degradation pathways.

Engineering↗
NASA NTRS2020

Cherokee Water Resources - Mapping Hemlock Tree Composition and Health in the Southern Appalachians Using NASA Earth Observations to Enhance Drought and Watershed Health-Related Forest Management for the Eastern Band of the Cherokee Indians

The Eastern Band of Cherokee Indians (EBCI) owns and manages more than 55,000 acres of land in the Southern Appalachian Mountains of western North Carolina. Most of these lands reside within the Oconaluftee River watershed. In this region and watershed, hemlock trees are a culturally significant foundation species that contribute to habitat biodiversity, regulate temperature and evapotranspiration of riparian environments, and provide economic value for tourism and recreation. The hemlock woolly adelgid (HWA), an invasive insect, has caused widespread hemlock mortality in recent decades, raising concerns about hemlock decline. Hemlock mortality leads to standing dead trees and increased evapotranspiration which can abet the spread of wildfires, especially during periods of drought. The DEVELOP team used satellite imagery from Landsat 5 Thematic Mapper (TM) to quantify and map possible hemlock decline by comparing changes in the normalized difference vegetation index (NDVI) values of winter season between 2003 and 2010. The project utilized the Shuttle Radar Topography Mission (SRTM) along with imagery from Landsat 8 Operational Land Imager (OLI) to create a weighted suitability analysis that maps topographic and environmental conditions favorable for hemlock habitat. This study found that 67% of evergreen and mixed forest cover in the Oconaluftee River valley exhibited a decrease in winter NDVI from 2003 to 2010. Additionally, the two-example weighted suitability analyses showed 4.5-9.5% of hemlock suitable land in 2018 in the Oconaluftee. The partners of this project can use the outputs to identify the extent of potential hemlock decline in the Oconaluftee and establish benchmark metrics for assessing changes in hemlock suitable areas over time.

Richard Murray↗
NASA NTRS2020

Cherokee Water Resources Project Summary - Mapping Forest Composition and Health in the Southern Appalachians Using NASA Earth Observations to Enhance Drought and Watershed Health-Related Forest Management for the Eastern Band of the Cherokee Indians

The Eastern Band of Cherokee Indians (EBCI) owns and manages more than 55,000 acres of land in the Southern Appalachian Mountains of western North Carolina. Most of these lands reside within the Oconaluftee River watershed. In this region and watershed, hemlock trees are a culturally significant foundation species that contribute to habitat biodiversity, regulate temperature and evapotranspiration of riparian environments, and provide economic value for tourism and recreation. The hemlock woolly adelgid (HWA), an invasive insect, has caused widespread hemlock mortality in recent decades, raising concerns about hemlock decline. Hemlock mortality leads to standing dead trees and increased evapotranspiration which can abet the spread of wildfires, especially during periods of drought. The DEVELOP team used satellite imagery from Landsat 5 Thematic Mapper (TM) to quantify and map possible hemlock decline by comparing changes in the normalized difference vegetation index (NDVI) values of winter season between 2003 and 2010. The project utilized the Shuttle Radar Topography Mission (SRTM) along with imagery from Landsat 8 Operational Land Imager (OLI) to create a weighted suitability analysis that maps topographic and environmental conditions favorable for hemlock habitat. This study found that 67%of evergreen and mixed forest cover in the Oconaluftee River valley exhibited a decrease in winter NDVI from 2003 to 2010. Additionally, the two-example weighted suitability analyses showed 4.5-9.5% of hemlock suitable land in 2018 in the Oconaluftee. The partners of this project can use the outputs to identify the extent of potential hemlock decline in the Oconaluftee and establish benchmark metrics for assessing changes in hemlock suitable areas over time.

DEVELOP Project Summary↗
DOE OSTI2023

Computationally Accelerated Discovery and Experimental Demonstration of High-Performance Materials for Advanced Solar Thermochemical Hydrogen Production

This project achieved its overarching goal of accelerating the discovery and validation of solar thermochemical hydrogen (STCH) materials through a tightly integrated approach that combined high-throughput computational screening, advanced machine learning (ML), and experimental testing. Guided by the objectives outlined in the Statement of Project Objectives (SOPO), our work fulfilled all major milestones across four technical tasks and delivered scientific breakthroughs and practical tools that significantly exceeded the original scope of the project. We began by addressing the challenge of predicting material phase stability through machine learning. A novel Python module was developed to generate thousands of meaningful features from composition, structure, and electronic properties, enabling rapid and reproducible ML model development. Using these tools, we trained a model to predict temperature-dependent Gibbs energies (G(T)) for inorganic crystalline materials with near-chemical accuracy—roughly 40 meV/atom—marking the first such descriptor of its kind. We also introduced a new machine-learned tolerance factor, τ, that accurately predicted perovskite formability with over 90% success, outperforming traditional heuristic models, such as the Goldschmidt tolerance factor. These capabilities allowed for rapid and accurate predictions of phase stability across a vast oxide composition space, setting the stage for high-throughput thermodynamic screening. Building on this foundation, we conducted an extensive computational screening of candidate STCH oxide materials. Over 1.1 million perovskite compositions were evaluated using the τ descriptor, leading to the identification of more than 27,000 predicted stable structures. Using density functional theory (DFT), we refined over 68,000 multinary perovskite structures and computed oxygen vacancy formation energies for over 1,300 ternary and double perovskites. These calculations enabled us to isolate compounds with redox behavior consistent with STCH requirements and resulted in a public dataset now hosted on the Materials Project. Recognizing that thermodynamic screening alone is insufficient, we addressed kinetic limitations by developing a suite of tools to estimate transition state (TS) energies for key redox reactions. We implemented a novel bounding approach that provides lower and upper estimates of TS energies with dramatically reduced computational cost, requiring less than 10% of the CPU time of a full nudged elastic band (NEB) calculation while maintaining high accuracy. This enabled rapid evaluation of over 200 reaction pathways across 90 materials. To further accelerate screening, we developed a SISSO-based ML model to predict diffusion barriers with a 96.7% success rate in classifying fast vs. slow materials, supporting a robust, data-driven framework for assessing redox kinetics. Experimental validation was critical to confirming the predictive power of our models. We synthesized and tested a wide array of candidate materials, including Mn-doped hercynite and several Gd- and La-based perovskites. Notably, Sr 0.4 Gd 0.6 Mn 0.6 Al 0.4 O 3 (SGMA) and Gd 0.5 La 0.5 Co 0.5 Fe 0.5 O 3 (GLCF) emerged as leading STCH materials, exhibiting robust redox cycling and high hydrogen yields exceeding 150 µmol H 2 /g per cycle. These materials also retained over 50% of their hydrogen productivity under high-conversion conditions (H 2 O:H 2 = 1333:1), demonstrating strong thermodynamic favorability and promising performance under industrially relevant scenarios. Additional candidates, such as La 2 MnNiO 6 (L2MN), were found to produce even higher yields than ceria under standard STCH conditions. Our collaborators at Sandia National Laboratories confirmed these findings using high-temperature X-ray diffraction and thermogravimetric analysis, observing stable phase evolution and reversible redox activity. In several respects, the project went beyond the goals initially outlined in the SOPO. We published 17 peer-reviewed articles, including a large dataset of over 66,000 theoretical perovskites and a new structure prediction method (SPuDS-DFT) that accurately identifies ground-state structures at a fraction of the cost of traditional DFT. We demonstrated that our machine-learned G(T) model offers accuracy rivaling quasiharmonic calculations while being orders of magnitude faster. In partnership with the Materials Project, we made our datasets openly available, providing a powerful new resource for the broader materials science community. The combined computational and experimental advances of this project represent a significant advance in STCH materials discovery. By creating a robust, generalizable, and open workflow for thermodynamic and kinetic screening, and validating key findings through synthesis and reactor testing, we have provided a practical and scalable pathway for the rapid identification of new redox-active materials. The tools, data, and materials developed under this project are already supporting ongoing research and have laid the groundwork for the next generation of solar fuel technologies.

08 HYDROGEN↗
DOE OSTI2024

Managed aquifer recharge as a strategy to redistribute excess surface flow to baseflow in snowmelt hydrologic regimes

Water management in snowmelt hydrologic regimes, characterized by large annual fluctuations in stream flow driven by seasonal snow melt, faces the challenge of highly variable supply that often does not align with timing of demand. Climate change may exacerbate management challenges by significantly reducing snowpack or shifting snow melt earlier. Here, managed aquifer recharge (MAR) is evaluated as a potential strategy to reallocate excess early-season stream flow to time periods when less surface water is available. This strategy differs from traditional MAR, where the goal is to minimize loss to surface water. We assess how to site MAR operations such that groundwater recharge flows back to the surface water system in a lagged manor to benefit water management objectives, which we term “enhanced baseflow.” We use a regional groundwater model for the Treasure Valley aquifer located in southwestern Idaho, United States to demonstrate a generalizable approach using regional groundwater models as tools to identify favorable baseflow enhancement locations. Hypothetical MAR is simulated at 197 candidate locations, which are then evaluated for how effectively they meet potential management objectives. In addition to demonstrating the modeling and evaluation approach, we discuss lessons learned from applying a pre-existing regional groundwater model to MAR for enhanced baseflow and also describe important considerations, such as the physical and institutional availability of surface flows and specific management objectives, when assessing regional and site-specific suitability of MAR for enhanced baseflow as a potential management strategy.

54 ENVIRONMENTAL SCIENCES↗