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DOE OSTI2026

Rapid Coal-Ash Characterization using Geophysical Methods & Machine Learning

Coal combustion products (CCP) are challenging to delineate in heterogeneous field settings. Conventional methods (test pits, coring, and laboratory analyses) are labor-intensive, slow, invasive, and provide sparse spatial coverage. This study evaluates whether rapid non-invasive geophysical screening methods—induced polarization (IP), magnetic susceptibility, and nuclear magnetic resonance (NMR) —combined with surface colorimetry (RGB_24), can discriminate CCP-soil mixtures and provide reliable estimates of CCP content. Laboratory measurements were collected on five CCP-soil mixtures (series) and modeled using (i) a linear baseline, (ii) a calibrated non-linear (power-mean) model, and (iii) a machine-learning (ML) Random Forest approach, with validation via leave-one-series-out and site-specific tests. Across the five series, individual signals—particularly IP and magnetic susceptibility—were strongly predictive of ash content but were consistently outperformed by combined models. The pooled calibrated non-linear and ML models captured the observed non-linearity and achieved high accuracy and precision, improving on linear fits. Colorimetry showed the weakest direct relationship with ash content for the tested samples but improved performance when included in multi-signal models. At pre-selected 3.5% decision threshold, calibrated and ML approaches yielded near-perfect classification (Matthews correlation coefficient ˜ 1), suggesting strong practical operability for field screening. Additionally, field-analog tests highlighted the role of endmembers—accuracy declined without access to end-member measurements but was largely recovered by collecting a minimal labeled pair for local recalibration. With end members, accuracy remained high. Globally trained models performed well on three operational unknowns; however, series-specific refits provided the most accurate predictions. Overall, these results highlight the potential of combining rapid geophysics and minimal local calibration for improved coal-ash delineation.

Peshtani, Klaudio↗

NASA NTRS2025

Erosion Behavior of Ti-hBN Multifunctional Coatings in A Custom-Made Planetary Test Rig at Extreme Lunar Temperatures

Spacecraft landings and takeoffs on the lunar surface, along with extreme temperature variations between day and night (-196 to 150° C), cause high-velocity dust impacts and erosion, resulting in the premature failure of structures. Ti/2 vol% hBN coatings were deposited using atmospheric (APS) and vacuum plasma spray (VPS) using cryo-milled powder feedstock to protect the structural components. The erosion performance of coatings at extreme lunar temperature regimes (-150 to 150° C) was evaluated in a custom-made planetary erosion test rig (PETR) at low (50 mph) and high impact velocities (250 mph). The mass loss of VPS coatings was reduced by 50% compared to the APS coatings and 40% compared to the Ti6Al4V substrate. The cryogenic temperature induces brittleness in the material, rendering it susceptible to extreme conditions of material loss. The particle impact-deformation behavior was captured using a high-speed camera to study the erosion mechanism. This analysis revealed chipping in substrates and brittle APS coatings, while particles rebounding and embedding were observed in VPS coatings. Energy calculations, aided by particle trajectory tracking from the high-speed camera, have conclusively shown that VPS coatings absorb 5–10% more energy than APS coatings during erosion tests. A modified erosion index was developed incorporating the fracture toughness and temperatures. New erosion models for brittle and ductile target materials are proposed for developing erosion-resistant material systems.

Abhijith Kunneparambil Sukumaran↗

DOE OSTI2026

Development of in-situ polymerized intrinsically conductive resin and low-cost carbon pigments offering high conductivity for sensing, EMI shielding and lighting protection

Electrically conductive composites are emerging across diverse industries such as electronic, automotive, aerospace, advanced air mobility, biomedical, infrastructure, defense and security offering static charge dissipation, electromagnetic interference shielding, lighting protection, sensing, dicing, corrosion monitoring, etc. Conductivity enhanced composites provide several advantages compared to conventional metals including weight reduction, corrosion resistance, energy efficient processability, tunable properties and multifunctionality. Polymers are typically insulating in nature and require conducting filler for electron transport. However, dispersion and polymer-filler interphases are critical and often disrupt conducting pathways. Besides, conductive fillers such as graphene, carbon nanotube, MXene, silver nanowire, etc. are expensive, limiting their wide adoption in composite industry. On the other hand, a limited number of intrinsically conductive polymers are available among which polyaniline (PANI) has been widely studied due to its high conductivity, thermal and chemical stability. However, PANI is difficult to process and exhibits weak mechanical properties. In brief, there is a significant demand for electrically conductive polymer formulation with cost-effective conducting fillers that offer processability in scale to expand the market of conductivity enhanced materials.

Kumar, Vipin [Oak Ridge National Laboratory (ORNL)↗

NASA NTRSDate not supplied

Biosynthesized Thermoplastic/Regolith Composites for Closed-Loop In-Space Manufacturing

In-Space Manufacturing (ISM) is vital to supporting a sustained human presence on the Moon or Mars. With payload launch prices ranging from $4,000 to more than $1 million per kg, reducing payload mass is of critical interest. Using in-situ resources for ISM is particularly attractive as it allows for a system of Earth-independent manufacturing for the Lunar surface, reducing the initial payload mass that is required for current ISM systems that rely on terrestrially synthesized materials. This talk presents new composite materials made from Lunar and Martian regolith and Poly(3-hydroxybutyrate) (PHB), a thermoplastic that offers the ability to be biosynthesized in space using various in-situ resources like organic waste or atmospheric CO2 as feedstock. The addition of regolith provides a route to creating materials with a diverse set of properties which will be discussed. The development of these materials represents the first step in creating a system of closed-loop ISM, which is critical to establishing a lasting human presence in space.

In situ resource utilization↗

DOE OSTI2026

Virtual Growth of SRF Materials

Niobium's native surface oxide affects SRF cavity and superconducting qubit performance, motivating interest in controlling its crystalline structure. We combine a literature-derived machine-learning analysis with temperature-dependent XRD to study crystalline ordering in Nb2O5. Random Forest models, trained on 74 processing conditions from 17 papers and validated by leave-one-group-out cross-validation, predicted broad crystallinity outcomes well (balanced accuracy 0.809), but struggled with specific polymorph identity (0.577). Annealing temperature was the dominant predictor across all targets; oxygen partial pressure showed negligible importance, reflecting narrow literature coverage rather than physical irrelevance. Temperature-dependent XRD on anodized and H2O2-treated Niobium showed structural evolution consistent with the machine learning predictions. Our model and overall approach provide a data-driven framework for identifying and optimizing conditions that promote crystallization in initially amorphous oxides. This framework can guide the selection of growth and post-annealing conditions for Nb surfaces by narrowing the experimental parameter space, thereby reducing trial-and-error efforts in developing oxide structures relevant to SRF applications.

Tilkin, Anthony [Fermilab]↗

NASA NTRS2026

Adaptive Curation at NASA Johnson Space Center: Preparing for Artemis Samples by Leveraging Proven Practices and Innovative Solution

The proper curation of returned astromaterial samples is essential to ensure that high-quality scientific investigations can be conducted for decades, enabling future generations to address evolving research questions. The Astromaterials Acquisition and Curation Office at NASA Johnson Space Center (hereafter JSC Curation) is responsible for curating all of NASA’s extraterrestrial samples. Under the governing document, NASA Procedural Requirement (NPR) 7100.5 “Curation of Extraterrestrial Materials”, JSC Curation is charged with “The curation of all extraterrestrial material under NASA control, including future NASA missions.” The Directive goes on to define Curation as including “...documentation, preservation, preparation, and distribution of samples for research, education, and public outreach.” JSC Curation has a long-standing legacy of curating extraterrestrial materials, including but not limited to Apollo and Luna lunar samples, Genesis solar wind samples, Stardust comet samples, asteroid samples (Hayabusa1, Hayabusa2, and OSIRIS-REx), and Antarctic Meteorite samples from a variety of parent bodies. Building on this foundation, the Artemis program introduces new challenges and opportunities for sample curation, requiring both the application of proven practices and the development of innovative solutions. The Artemis Collection will be curated using established protocols refined through decades of experience with Apollo and subsequent sample collections, including but not limited to the utilization of cleanrooms, custom nitrogen gloveboxes, specialized storage containers and tools; all of which have strict material utilization and prohibition requirements. These practices provide a robust framework for contamination control, documentation, and long-term preservation. However, Artemis samples may present unique scientific and operational requirements, including enhanced contamination control measures (relative to Apollo) driven by evolving science objectives. To meet these needs, JSC Curation is actively developing new technologies and protocols that extend beyond traditional approaches, ensuring that the integrity of samples is maintained under increasingly stringent standards. One critical area of innovation is the development of cold sample curation capabilities. Certain Artemis samples, particularly those from Permanently Shadowed Regions (PSRs) and cold environments, are expected to contain ices and volatile components that require preservation and handling at sub-zero or even cryogenic temperatures. JSC Curation is leveraging best practices from the cold and cryogenic sample industries, as well as other government agencies and academic experts, to design facilities and handling procedures that maintain sample integrity while enabling scientific access. The goal is to develop capabilities to allow researchers to investigate volatiles and other temperature-sensitive materials while minimizing chemical and physical alterations from their returned state. In summary, adaptive curation at JSC combines the reliability of proven methodologies with forward-looking innovations to meet the scientific and operational demands of Artemis. Through enhanced contamination control, advanced cold curation capabilities, and an understanding of known and evolving future science priorities, NASA is preparing to maximize the scientific return from Artemis samples and preserve their value for generations of researchers.

Andrea D Harrington↗

DOE OSTI2026

Reduced instability growth and improved radiation trapping with optimized shock timing in double-shell inertial confinement fusion capsules

The double shell is a volume-burn inertial confinement fusion concept consisting of two concentric shells: a low-Z outer shell that collides with and transfers momentum to a high-Z inner shell which compresses and heats the thermonuclear fuel. The increased number of capsule interfaces and severe hydrodynamic instability of the high-density pusher during its acceleration phase provide challenges to the success of the double shell. Two-dimensional radiation-hydrodynamics simulations predict the hydrodynamic instability growth on the outer surface of the pusher can be greatly reduced through appropriate timing of two shocks that cross this interface. One of these shocks, unique to multi-shell designs, arises from radiation-driven ablation of the inner shell ahead of the main shock, the second shock of concern. The shock timing is optimized by increasing the thickness of a low-Z tamper layer exterior to the pusher, resulting in only minimal changes to the implosion timing. Reducing the instability growth on the outer surface of the high-Z pusher can dramatically decrease the modulations that feedthrough to the pusher inner surface, improving the efficacy of radiation trapping in the thermonuclear fuel and increasing the predicted thermonuclear yield by ≳20×.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Modeling a generic TRISO-fueled heat pipe microreactor using SCALE: Depletion, transportation criticality, and shielding

This paper demonstrates the applicability of the SCALE code system to tristructural-isotropic (TRISO)-fueled heat pipe microreactors through depletion, transportation criticality, and shielding analyses of a generic reference design. The study conducted supports US Nuclear Regulatory Commission code readiness efforts for advanced non–light-water reactor technologies and is intended as a code capability demonstration rather than as an optimization of a specific microreactor design. The modeled reactor employs high-assay low-enriched uranium (HALEU) uranium oxycarbide (UCO) TRISO fuel and beryllium oxide (BeO) reflectors and operates at 7.5 MWth with a nominal lifetime of about 3 effective full power years. Representative cases for fresh and irradiated cores were selected to exercise SCALE methods relevant to reactor operation and post-irradiation transport. The discharged-core decay heat is approximately 6% of operating power immediately after shutdown. Transportation criticality calculations show that internal water ingress is the dominant reactivity effect, with fully flooded fresh core and irradiated core configurations remain above the subcriticality criterion, even with the available control mechanisms. Shielding calculations for a simplified transportation package indicate that normal-condition dose rates are governed mainly by shielding thickness and cooling time, whereas the breached hypothetical accident case is governed primarily by cooling time. Overall, the study shows that SCALE supports depletion, transportation criticality, and shielding evaluations efficiently for TRISO-fueled heat pipe microreactors within a single code system.

Criticality↗

NASA NTRS1961

Research Summary No. 36-8 for the Period February 1, 1961 to April 1, 1961

The Research Summary is a report of supporting research and development activities at the Jet Propulsion Laboratory, California Institute of Technology. This bimonthly periodical is usually published in two volumes. However, for this issue, all the material has been combined into one volume. To foster a more rapid interchange of original ideas and information throughout the scientific and technical community, all authors' names have been added as bylines to the material they contributed.

Telecommunication↗

NASA NTRS1967

Space Programs Summary 37-43, Vol. VI, Space Exploration Programs and Space Sciences For the Period November 1 to December 31, 1966

The Space Programs Summary is a six-volume bimonthly publication designed to report on JPL space exploration programs and related supporting research and advanced development projects. The titles of all volumes of the Space Programs Summary are: Vol. I. The Lunar Program (Confidential) Vol. 11. The Planetary-Interplanetary Program (Confidential) Vol. 111. The Deep Space Network (Unclassified) Vol. IV. Supporting Research and Advanced Development (Unclassified) Vol. V. Supporting Research and Advanced Development (Confidential) Vol. VI. Space Exploration Programs and Space Sciences (Unclassified) The Space Programs Summary, Vol. VI, consists of: an unclassified digest of appropriate material from Vols. I, II, and III; an original presentation of the JPL quality assurance and reliability efforts, and the environmental- and dynamic-testing facility-development activities; and a reprint of the space science instrumentation studies of Vols. I and 11. This instrumentation work is conducted by the JPL Space Sciences Division and also by individuals of various colleges, universities, and other organizations. All such projects are supported by the Laboratory and are concerned with the development of instruments for use in the NASA space flight programs.

MARINER PROGRAM↗

DOE OSTI2024

Multi‐Objective Optimization for Rapid Identification of Novel Compound Metals for Interconnect Applications

Abstract Interconnect materials play the critical role of routing energy and information in integrated circuits. However, established bulk conductors, such as copper, perform poorly when scaled down beyond 10 nm, limiting the scalability of logic devices. Here, a multi‐objective search is developed, combined with first‐principles calculations, to rapidly screen over 15,000 materials and discover new interconnect candidates. This approach simultaneously optimizes the bulk electronic conductivity, surface scattering time, and chemical stability using physically motivated surrogate properties accessible from materials databases. Promising local interconnects are identified that have the potential to outperform ruthenium, the current state‐of‐the‐art post‐Cu material, and also semi‐global interconnects with potentially large skin depths at the GHz operation frequency. The approach is validated on one of the identified candidates, CoPt, using both ab initio and experimental transport studies, showcasing its potential to supplant Ru and Cu for future local interconnects.

Chemistry↗

DOE OSTI2026

Development of an Amine Oxide Polyzwitterion Brush Martini Model with Polarizable Water and Ions

Abstract In order to accurately simulate the fouling process of proteins onto polyzwitterion brushes, models that accurately capture the hydration properties and chain conformations of such brushes must first be established. We developed a Martini coarse-grained (CG) model for amine oxide polyzwitterion (PNOMA) brushes, a promising class of antifouling materials, in polarizable water and ions by fitting to all-atom bond and angle distributions, monomer hydration free energy, monomer–monomer distance potential of mean force (PMF), and monomer–salt radial distribution functions (RDFs). Martini 2.2P was selected for compatibility with the established polarizable water and ion models. For comparison with PNOMA, we also constructed models for conventional sulfobetaine (PSBMA) and phosphorylcholine (PMPC) polyzwitterions and the polycation PMETAC using established nonbonded bead types from the literature and refitting bond and angle potentials. We simulated each polymer brush chemistry for varying grafting density and chain length, validating brush height scaling relations against experimental data. The CG models captured the relative hydration strengths among different polyzwitterion chemistries, and brush heights extrapolated to higher molecular weights are in agreement with experimental ellipsometry data. We find that chain swelling of the superhydrophilic PNOMA brushes lies between that of the traditional polyzwitterions PSBMA/PMPC and the polycation PMETAC. For PNOMA brushes in NaCl solution, simulated brush height decreases with salt concentration due to the selectively strong interactions between amine oxide and sodium ions.

Walker, Christopher C. [Oak Ridge National Laborat↗

NASA NTRS1997

Future Aerospace Technology in the Service of the Alliance: Sustained Hypersonic Flight - Volume 3

Sustained Hypersonic Flight capability is envisioned for several future military and civilian applications, such as long range immediate reaction reconnaissance, high speed interception of air targets, long range precision strike against hardened or time critical targets, and access to space. The inherent reduction in time-to-target and low vulnerability will permit new operational tactics. The symposium outlined mission needs and operational scenarios for hypersonic vehicles. Addressed were: Technological issues and challenges in external hypersonic aerodynamics and design, propulsion and engine/airframe integration, military ramjet applications, overall system design including structures and materials development needs, and test facilities. Ground based test facilities cannot provide full simulation at Mach numbers above 5. Therefore, the use of Computational Fluid Dynamics design tools is essential. For routine use of the computational tools in analysis, design and optimization, it is necessary to reduce the time for the entire computational process by two orders of magnitude. Hypersonic boundary layer transition remains a critical design issue because of the important impact on engine drag and on heating, which can affect the choice of materials and thermal protection systems. In addition, reliable prediction of scramjet net thrust is an absolute must in resolving hypersonic air breathing vehicle design issues. Due to current facility and computational shortfalls, the development of future hypersonic flight systems requires research flight tests in the technology areas of boundary layer transition and air-breathing propulsion engine performance. For sustained hypersonic flight beyond Mach 6, the supersonic combustion ramjet (scramjet) engine is the only choice for the near future. Only this air-breathing concept offers a significant promise of large reductions in required propellant fractions, increased payload fractions, and reduced size vehicles, together with a foreseeable technological feasibility. Airframe/engine integration, combustor design and thermal management are the predominant engineering tasks. Fuels, hydrogen or hydrocarbon, must be matched to the operational needs of military or civil use. Experience in existing ramjet propelled missiles capable of speeds up to Mach 4 can support the development effort. The potential mission and cost benefits of sustained hypersonic flight to both military and civil applications are tremendous. From the budget point of view, the possibility of sharing development costs between military and civil programs offers a specific advantage.

Combustion chambers↗

DOE OSTI2026

Excitons in van der Waals magnetic materials

Two-dimensional magnetic semiconductors provide a unique platform where long-range magnetic order coexists with strongly bound excitons. Because excitonic states and magnetic moments originate from the same electronic orbitals and couple via intrinsic exchange interactions, optical excitations in these systems exhibit pronounced sensitivity to magnetic order. Recent experiments show unusually strong magneto-optical responses and direct exciton–magnon coupling, establishing new routes for controlling light–matter interactions with spin degrees of freedom. Here, this Review surveys key developments, focusing on representative material systems, experimental signatures, and theoretical frameworks used to describe these phenomena. We conclude with perspectives on how this rapidly evolving field could enable next-generation optoelectronic and quantum technologies leveraging the coupled dynamics of light, charge and spin.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe 2 bilayers using large-scale molecular dynamics simulations. Our single-parameter theory is valid in graphene bilayers for twist angles 𝜃 ≳ 0.7°, and in twisted WSe 2 for 𝜃 ≳ 1.6°. Furthermore, we also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Atomistic Simulation of Glasses and Amorphous Materials: Challenges and Opportunities for the Next Decade

Atomistic simulations have become indispensable tools for understanding glass structure, dynamics, and properties, yet persistent challenges limit their predictive power. This perspective examines three interconnected issues, namely glass formation procedures, interatomic potential development, and machine learning applications, which emerged from the 5th International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials. We identify convergent community priorities for (i) standardized validation protocols, (ii) curated benchmark datasets with complete metadata, and (iii) open repositories for glasses. A systematic was forward is provided by a hierarchical validation framework for assessing the structural fidelity, property prediction, and behavioral realism of simulation techniques. Looking ahead, transformative advances are promised by the fusion of classical techniques with machine learning based approaches, for instance, by integrating swap Monte Carlo with machine-learning (ML) potentials, leveraging foundation models through transfer learning, and finetuning ML potentials with experimental data. Progress depends on the community committing to validated models, reproducible protocols, and sustained data sharing.

Krishnan, N. M. Anoop↗

DOE OSTI2025

Large language model-driven database for thermoelectric materials

Thermoelectric materials have the ability to convert waste heat into electricity, offering a valuable solution for energy harvesting. However, their widespread use is hindered by low conversion efficiency, the reliance on expensive rare earth elements, and the environmental and regulatory concerns associated with lead-based materials. A fast and cost-effective way to identify highly efficient thermoelectric materials is through data-driven methods. These approaches rely on robust and comprehensive datasets to train models. Although there are several databases on thermoelectric materials, there is still a need to collect and integrate experimental data from peer-reviewed research articles to capture diverse compositions and properties of materials. Here, in this work, we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.

Database↗

DOE OSTI2026

Automation of Solid Oxyde Electrolyzer Cell (SOEC) & Stack Assembly

The work performed under this agreement before the No/Go decision amounted to the following: 1. Preliminary manufacturing requirements defined by business sensitivity, baseline processes & risk assessment; 2. Process & materials development, in-line gauge exploration, and preliminary automation work used to reduce risk & further refine equipment specifications; 3. “Request for Quote” issued to multiple suppliers for major equipment; 4. Application specific equipment, hardware, and fixturing will be more beneficial to fabricate inhouse; 5.Current proposals & estimates meet cycle time, capital spend, & direct labor; space is on target but requires awareness; 6. Team will continue to explore opportunities to reduce risk (dry time, traceability); 7. Go / No-Go, Purchase Orders, Equipment build & commissioning next All other future task were not completed because during the Go /No-Go decision it was confirmed this project was a "No-Go" and did not proceed past BP1; these included the following: 1. Preliminary manufacturing requirements defined by business sensitivity, baseline processes & risk assessment; 2. Process & materials development, in-line gauge exploration, and preliminary automation work used to reduce risk & further refine equipment specifications; 3. “Request for Quote” issued to multiple suppliers for major equipment; 4. Application specific equipment, hardware, and fixturing will be more beneficial to fabricate inhouse; 5. Current proposals & estimates meet cycle time, capital spend, & direct labor; space is on target but requires awareness; 6. Team will continue to explore opportunities to reduce risk (dry time, traceability) In final preparation of the termination of the Automation of Solid Oxyde Electrolyzer Cell (SOEC) & Stack Assembly, Cummins has purchased no equipment with government funds, and there is no government-owned property in Cummins possession related to this project. Minimal labor and travel were completed and paid. This acts as the Final technical report and concludes our business with DOE on this grant.

36 MATERIALS SCIENCE↗