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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Closed-loop additive manufacturing of upcycled commodity plastic through dynamic cross-linking

A sustainable closed-loop manufacturing would become reality if commodity plastics can be upcycled into higher-performance materials with facile processability. Such circularity will be realized when the upcycled plastics can be (re)processed into custom-designed structures through energy/resource-efficient additive manufacturing methods, especially by approachable and scalable fused filament fabrication (FFF). Here, we introduce a circular model epitomized by upcycling a prominent thermoplastic, acrylonitrile butadiene styrene (ABS) into a recyclable, robust adaptive dynamic covalent network (ABS-vitrimer) (re)printable via FFF. The full FFF processing of ABS-vitrimer overcomes the major challenge of (re)printing cross-linked materials and produces stronger, tougher, solvent-resistant three-dimensional objects directly reprintable and separable from unsorted plastic waste. This study thus offers an imminently adoptable approach for advanced manufacturing toward the circular plastics economy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

COMPASS-FME Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) Experiment Tree Inventory

This is the tree inventory (diameter, species, and live/dead status) data from the Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) experimental site. This manipulative, ecosystem-scale TEMPEST experiment is part of the COMPASS-FME (Coastal Observations, Mechanisms, and Predictions Across Systems and Scales: Field Measurements and Experiments; see https://compass.pnnl.gov/FME/COMPASSFME) project. It addresses the potential for freshwater and estuarine-water disturbance events to alter tree function, species composition, and ecosystem processes in a deciduous coastal forest in eastern Maryland, USA. The experiment uses a large-unit (2000 m2), un-replicated experimental design, with three 50 m × 40 m plots serving as control, freshwater, and estuarine-water treatments.This dataset includes:- An overall dataset README file.- The tree inventory data in both "wide" and "long" forms. These contain the same information but are structured differently, with the former more useful for human viewers and the latter more amenable for programmatic analyses.- A key to the species/genus codes used, which follow the U.S. Department of Agriculture's PLANTS schema (https://plants.usda.gov/).- A copy of the R code used to generate the wide- and long-form data files.All files are comma-separated value (CSV) and no special software is required to read them.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Journey Over Destination: Differentiable Sensor Placement Enhances Generalization [Poster]

The challenge of reconstructing spatial fields that change over time from limited sensor data has been a focal point for many research studies. Various machine learning methods have been used in attempts to address this complex issue, including convolutional neural networks. All of the proposed methods share a common requirement that the user needs to manually determine the sensor positions. This requirement remains a limiting factor in the ongoing quest for efficient learning and accurate field reconstruction. This study aims to present a method that enables a model to optimize sensor positions via backpropagation, thereby facilitating the model’s exploration of the spatial domain and enhancing sensor positioning effectively. Indexing naturally incorporates discrete decisions. This operation is nondifferentiable which is a requirement for the application of gradient-based optimization methods. We showcased its effectiveness by training an attention-based neural network, which achieved top-tier performance on two separate datasets. To our knowledge, this represents the first fully end-to-end differentiable workflow for enhancing sensor placement within a neural network model.

58 GEOSCIENCES↗

DOE OSTI2023

Abstract for CRADA between National Energy Technology Laboratory and United States Steel Corporation

The United States Department of Energy’s National Energy Technology Laboratory (DOE-NETL) is committed to developing practical carbon capture solutions for reducing CO2 emissions from fossil fueled industrial sources, including steel manufacturing, cement manufacturing, and others. To address this need, NETL has developed a new ultra-high permeance polymer membrane that is optimized to reduce the cost of post-combustion carbon capture. NETL will partner with the U. S. Steel to demonstrate the effectiveness of this gas separation membrane technology using waste gas from a blast furnace at a steel production plant. Systems analysis will be conducted to understand the potential benefits for full scale implementation of the technology for steel manufacturing.

36 MATERIALS SCIENCE↗

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

Droplet Entrainment in Steam Supply System of Water-Cooled Small Modular Reactors: Experiment and Modeling Approaches

Droplet entrainment in steam-flow is a prominent phenomenon that needs adequate safety and risk analysis of postulated transient and accident scenarios—including experimental investigation and representative modeling and simulation (M&S)—for small modular reactor (SMR) system design and demonstration. This study identifies knowledge gaps by evaluating experimental and computational fluid dynamics modeling approaches to support early-stage reactor system design, testing, and model evaluation. Previous studies reported in the literature for steam-flow entrainment primarily focused on gigawatt capacity pressurized water reactor (PWR) systems. However, entrainment phenomena are even more prominent for PWR-type SMRs due to their more compact integrated designs, which need further research and development. To fill the research gaps, this study provides insight by specifying the phenomena of interest by leveraging the lessons learned from past research, adopting advanced M&S techniques and advanced instrumentation and control. The findings and recommendations are applicable for evaluating steam-flow entrainment models and for designing integral effect test and separate effect test facilities for gaining reactor design approvals.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Data from: Land-based climate solutions for the United States

Meeting end-of-century global warming targets requires aggressive action on multiple fronts. Recent reports note the futility of addressing mitigation goals without fully engaging the agricultural sector, yet no available assessments combine both nature-based solutions (reforestation, grassland and wetland protection, and agricultural practice change) and cellulosic bioenergy for a single geographic region. Collectively, these solutions might offer a suite of climate, biodiversity, and other benefits greater than either alone. Nature-based solutions are largely constrained by the duration of carbon accrual in soils and forest biomass; each of these carbon pools will eventually saturate. Bioenergy solutions can last indefinitely but carry significant environmental risk if carelessly deployed. We detail a simplified scenario for the U.S. that illustrates the benefits of combining approaches. We assign a portion of non-forested former cropland to bioenergy sufficient to meet projected mid-century transportation needs, with the remainder assigned to nature-based solutions such as reforestation. Bottom-up mitigation potentials for the aggregate contributions of crop, grazing, forest, and bioenergy lands are assessed by including in a Monte Carlo model conservative ranges for cost-effective local mitigation capacities, together with ranges for (a) areal extents that avoid double counting and include realistic adoption rates and (b) the projected duration of different carbon sinks. The projected duration illustrates the net effect of eventually saturating soil carbon pools in the case of most strategies, and additionally saturating biomass carbon pools in the case of reforestation. Results show a conservative end-of-century mitigation capacity of 110 (57 – 178) Gt CO2e for the U.S., ~50% higher than existing estimates that prioritize nature-based or bioenergy solutions separately. Further research is needed to shrink uncertainties but there is sufficient confidence in the general magnitude and direction of a combined approach to plan for deployment now.

09 BIOMASS FUELS↗

NASA NTRS1986

Lidar remote sensing from space: NASA's plans in the Earth sciences

A multidisciplinary study of the Earth System to provide a better understanding of the complex interrelated processes involved in the system, the Earth Observing System (EOS), is being developed. Capabilities of the Space Station, both the polar orbiting platform and the lower inclination platforms, will be used to accommodate a number of large active and/or passive sensors. Two lidar instruments being considered as part of the Eos payload are the Lidar Atmospheric Sounder and Altimeter (LASA) and the Laser Atmospheric Wind Sounder (LAWS). The LASA instrument is separable into two portions: the atmospheric sounder component and the retroranging component. The LASA atmospheric sounder will sample the spatial distribution of several atmospheric parameters. The retroranging component will be used to determine the precise three-dimensional position of specifically placed retro-reflectors and to sense how these retro-reflectors change position over monthly to yearly time periods. The LAWS utilizes a lidar system capable of measuring the Doppler shift in the backscattered intensity to determine the wind velocity profile.

Curran, R. J.↗

DOE OSTI2023

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.

Ward, Logan↗

DOE OSTI2026

The scientific case for concurrent neutron and X-ray scattering and spectroscopy

The interrogation of materials with X-rays or neutrons to determine structure, energetics, and dynamics is fundamental to advancing physical and chemical materials science and enabling innovative material technologies. A persistent challenge in materials development is that progress depends on understanding structure and dynamics across multiple length and time scales in increasingly complex, multicomponent systems featuring interfaces, heterogeneity, and hierarchical organization. Despite rapidly growing demands on materials characterization, current experimental approaches are almost exclusively based on isolated X-ray or neutron scattering and spectroscopy, reflecting a paradigm largely unchanged for decades. To assess the scientific need for a new experimental paradigm, a 3-day workshop sponsored by the U.S. National Science Foundation (NSF) was held at the SpringHill Suites, San Jose, California, from June 2 to 4, 2022. The workshop brought together 70 national and international experts who critically evaluated opportunities enabled by concurrent neutron and X-ray (NeX) scattering, spectroscopy, and imaging experiments. The participants reached a clear consensus that establishing NeX capabilities is crucial for advancing the science of complex materials in the United States. This report illustrates the scientific drivers for NeX experiments through representative examples spanning biomaterials, energy materials, soft matter, nanomaterials, quantum materials, geoscience, and applied materials research. The complementarity of neutrons and X-rays is essential for robust model development and refinement, particularly in multiphase and multicomponent systems. While joint refinement of data from separate experiments is valuable, concurrent measurements uniquely eliminate uncertainties arising from sample evolution, environmental drift, and irreproducibility associated with experiments performed at different locations and times. Realizing NeX capabilities will require the development of new instrumentation, data analysis frameworks, and robust sample environments compatible with both neutron and X-ray probes. Addressing these challenges will enable unambiguous interpretation of complex materials behavior and open new frontiers in materials research.

X-ray↗

NASA NTRS1988

Data Catalog Series for Space Science and Applications Flight Missions: Descriptions of Data Sets from Geostationary and High-Altitude Scientific Spacecraft and Investigations - Volume 2B

The main purpose of the data catalog series is to provide descriptive references to data generated by space science flight missions. The data sets described include all of the actual holdings of the Space Science Data Center (NSSDC), all data sets for which direct contact information is available, and some data collections held and serviced by foreign investigators, NASA and other U.S. government agencies. This volume contains narrative descriptions of data sets from geostationary and high altitude scientific spacecraft and investigations. The following spacecraft series are included: Mariner, Pioneer, Pioneer Venus, Venera, Viking, Voyager, and Helios. Separate indexes to the planetary and interplanetary missions are also provided.

Schofield, Norman J.↗

NASA NTRS1986

Data catalog series for space science and applications flight missions. Volume 3B: Descriptions of data sets from low- and medium-altitude scientific spacecraft and investigations

The main purpose of the data catalog series is to provide descriptive references to data generated by space science flight missions. The data sets described include all of the actual holdings of the Space Science Data Center (NSSDC), all data sets for which direct contact information is available, and some data collections held and serviced by foreign investigators, NASA and other U.S. government agencies. This volume contains narrative descriptions of data sets from low and medium altitude scientific spacecraft and investigations. The following spacecraft series are included: Mariner, Pioneer, Pioneer Venus, Venera, Viking, Voyager, and Helios. Separate indexes to the planetary and interplanetary missions are also provided.

Jackson, John E.↗

NASA NTRS2005

The Pore Formation and Mobility Investigation: A Case Study for Conducting Research on the International Space Station in Support of Exploration

The Pore Formation and Mobility Investigation (PFMI) is being conducted in the Microgravity Science Glovebox (MSG) aboard the International Space Station (ISS) with the goal of understanding bubble generation and interactions during controlled directional solidification processing. Through the course of the experiments, beginning in September 2002, a number of key factors pertinent to solidification processing of materials in a microgravity environment have been directly observed, measured, and modeled. Though most experiments ran uninterrupted, on four separate occasions malfunctions to the PFMI hardware and software were experienced that required crew intervention, including in-space repair. Fortunately, each repair attempt was successful and restored the PFMI apparatus to a fully functional condition. Based on PFMI results and lessons learned, the intent of this presentation is to draw attention to the role ISS experiments/hardware can play in providing insight to potential fabrication processing techniques and repair scenarios that might arise during long duration space transport and/or on the lunar/Mars surface.

Grugel, R. N.↗

NASA NTRS2006

The Pore Formation and Mobility Investigation: A Summary of Conducted Research on the International Space Station

Grugel, R. N.↗

NASA NTRS2011

Innovative Comparison of Transient Ignition Temperature at the Booster Interface, New Stainless Steel Pyrovalve Primer Chamber Assembly "V" (PCA) Design Versus the Current Aluminum "Y" PCA Design

An assessment of four spacecraft pyrovalve anomalies that occurred during ground testing was conducted by the NASA Engineering & Safety Center (NESC) in 2008. In all four cases, a common aluminum (Al) primer chamber assembly (PCA) was used with dual NASA Standard Initiators (NSIs) and the nearly simultaneous (separated by less than 80 microseconds) firing of both initiators failed to ignite the booster charge. The results of the assessment and associated test program were reported in AIAA Paper AIAA-2008-4798, NESC Independent Assessment of Pyrovalve Ground Test Anomalies. As a result of the four Al PCA anomalies, and the test results and findings of the NESC assessment, the Mars Science Laboratory (MSL) project team decided to make changes to the PCA. The material for the PCA body was changed from aluminum (Al) to stainless steel (SS) to avoid melting, distortion, and potential leakage of the NSI flow passages when the device functioned. The flow passages, which were interconnected in a Y-shaped configuration (Y-PCA) in the original design, were changed to a V-shaped configuration (V-PCA). The V-shape was used to more efficiently transfer energy from the NSIs to the booster. Development and qualification testing of the new design clearly demonstrated faster booster ignition times compared to the legacy AL Y-PCA design. However, the final NESC assessment report recommended that the SS V-PCA be experimentally characterized and quantitatively compared to the Al Y-PCA design. This data was deemed important for properly evaluating the design options for future NASA projects. This test program has successfully quantified the improvement of the SS V-PCA over the Al Y-PCA. A phase B of the project was also conducted and evaluated the effect of firing command skew and enlargement of flame channels to further assist spacecraft applications.

Saulsberry, Regor L.↗

DOE OSTI2025

Cryogenic hybrid magnonic circuits based on spalled YIG thin films

Yttrium iron garnet (YIG) magnonics has garnered significant research interest because of the unique properties of magnons (quasiparticles of collective spin excitation) for signal processing. In particular, hybrid systems based on YIG magnonics show great promise for quantum information science due to their broad frequency tunability and strong compatibility with other platforms. However, their broad applications have been severely constrained by substantial microwave loss in the gadolinium gallium garnet (GGG) substrate at cryogenic temperatures. In this study, we demonstrate that YIG thin films can be spalled from YIG/GGG samples. Our approach is validated by measuring hybrid devices comprising superconducting resonators and spalled YIG films, which exhibit anti-crossing features that indicate strong coupling between magnons and microwave photons. Such new capability of separating YIG thin films from GGG substrates via spalling and the integrated superconductor-YIG devices represent a significant advancement for integrated magnonic devices, paving the way for advanced magnon-based coherent information processing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Crack‐Free Single‐Crystalline LiNiO 2 for High Energy Density All‐Solid‐State Batteries

Abstract Single‐crystalline layered oxide (LiNi 1‐ x ‐ y Mn x Co y O 2 ) cathodes have been found to exhibit exceptional electrochemical properties when coupled with various inorganic solid electrolytes (ISEs) in all‐solid‐state batteries (ASSBs). Their advantages stem from the robust morphological integrity with the absence of grain boundaries and the high electrochemical oxidative stability. Here, ASSBs featuring single‐crystalline LiNiO 2 (LNO) with the highest Ni content are reported, offering a high theoretical specific capacity of 275 mAh g ‐1 alongside a high average discharge voltage (3.7 V vs Li + /Li). Through a careful investigation, it is demonstrated that micron‐sized single‐crystalline LNO (µSC‐LNO) composite cathodes with a halide ISE exhibit a high initial discharge capacity of 205 mAh g ‐1 with an outstanding cycle performance over 200 cycles in room‐temperature ASSBs. The significance of engineering parameters is emphasized, such as particle size and specific density, in promoting a homogeneous and fast Li + transport within the composite cathodes. Furthermore, the formation of undesirable interphase between the halide ISE in the cathode and sulfide ISE separator is elucidated, which may be a critical factor impeding long‐term cyclability of ASSBs. This work provides insights into the design of composite cathodes for high‐energy‐density ASSBs.

Chemistry↗

DOE OSTI2023

Unveiling the Role of Compositional Drifts on the Tack of Pressure‐Sensitive‐Adhesives

Abstract Pressure‐sensitive‐adhesives (PSAs) are pervasive in electronic, automobile, packaging, and biomedical applications due to their ability to stick to numerous surfaces without undergoing chemical reactions. These materials are typically synthesized by the free radical copolymerization of alkyl acrylates and acrylic acid, leading to an ensemble of polymer chains with varying composition and molecular weight. Here, reversible addition−fragmentation chain‐transfer (RAFT) copolymerizations in a semi‐batch reactor are used to tailor the molecular architecture and bulk mechanical properties of acrylic copolymers. In the absence of cross‐links, the localization of acrylic acid toward the chain ends leads to microphase separation, creep resistance, and enhanced tack. However, in the presence of Al(acac) 3 crosslinker, the creep resistance remains unchanged and mostly the large‐strain mechanical properties are affected. This behavior is attributed to microphase separation, but also to a change in the energy required to break physical associations, and untangle and elongate associative polymers to large deformations.

Polymer Science↗