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NASA NTRS2022

Exploration of an Adaptive Routine for Battery Modeling

The purpose of this document is to explore the use of adaptive routines in battery modeling. The adaptive routines consist of real-time state estimators combined with battery parameter model components that are adjusted in real-time as battery data becomes available. Several aspects are explored. It is shown that model parameter identification is possible for simple battery models using available input/output data measurements. The online system identification used is recursive least squares. Model identification may be combined with a state observer such as the extended Kalman filter or the unscented Kalman filter to form an adaptive model combined with state estimation. However, such a combination is found to be problematic due to uncertainty, observability and stability issues. This paper is organized as follows. Section 1 introduces adaptive routines and possible roles they play in battery modeling. In Section 2 real-time parameter identification is described with results based on battery data. Section 3 reviews various state estimators and results using a simple battery model. In Section 4 parameter identification and state estimation are combined to form an adaptive routine. Finally, in Section 5 conclusions are drawn and future work is suggested.

Adaptive↗

DOE OSTI2026

Development and Evaluation of a Cost-Effective Behind-the-Meter Synchronized Measurement Unit for Enhanced Grid Integration

This paper presents the development of the Inverter Based Resource Monitor (IBRM), an innovative behind-the-meter synchronized measurement unit (SMU) tailored for integration with inverter-based resources (IBRs). The IBRM distinguishes itself as a highly accurate and cost-effective SMU, offering facile deployment and connectivity to IBRs. It is equipped to conduct real-time voltage and current waveform analyses, serving as a phasor measurement unit (PMU) with exceptionally rapid synchrophasor transmission capabilities. The device incorporates a cutting-edge dual-core architecture designed to minimize sampling delays inherent to its microprocessor, thereby enhancing the precision of synchronized waveform measurements. Moreover, the IBRM is adept at recording high-fidelity waveform data, capturing nuances such as waveform distortions, high-order harmonics, and wide-band oscillations prevalent in power grids with substantial IBR presence. A prototype of the IBRM has been constructed and subjected to rigorous testing to assess its functional capabilities and measurement precision, utilizing both idealized signal generators and a real-world off-grid inverter setup as benchmarks.

Wu, Ori [ORNL] (ORCID:0000000326723410)↗

NASA NTRS2026

Integrated Computational Materials Engineering (ICME) Capability Maturity Levels for Ecosystems Enabling Digital Transformation

Digital engineering (DE) and integrated computational materials engineering (ICME) are widely recognized as critical enablers of faster, more affordable, and more reliable aerospace systems. However, many organizations have struggled to realize the promised return on investment (ROI) from digital initiatives. A primary reason is the absence of a shared, decision-focused framework that distinguishes simple digitization of existing workflows from true digital transformation that fundamentally changes how engineering decisions are made. This paper introduces an ICME capability maturity framework that fills this gap. The framework defines six cumulative ICME capability maturity levels (CMLs), explicitly tied to decision authority, engineering integration, optimization, and uncertainty management across material, process, structure, and performance scales. It is designed to complement established readiness metrics such as technology readiness levels (TRLs), manufacturing readiness levels (MRLs), and integration readiness levels (IRLs), by addressing a missing dimension: the conditions required for model-informed decision authority across scales. A unifying figure and capability table illustrate the six-level ICME Capability Maturity Framework, showing how organizations progress from digitization—with limited or negative ROI—to true digital transformation, where ICME-enabled workflows deliver measurable improvements in decision quality, cycle time, risk reduction, and reuse. The framework is intended for both technical practitioners and executive leadership, providing a common language to assess current state, guide roadmaps, align software ecosystem investments, and set realistic expectations for digital transformation outcomes. A regulatory-relevant statement clarifying the relationship between ICME capability and existing certification frameworks is provided.

ICME↗

NASA NTRS2005

Properties and Potential of Two (Ni,Pt)Ti Alloys for Use as High-Temperature Actuator Materials

The microstructure, transformation temperatures, basic tensile properties, shape memory behavior, and work output for two (Ni,Ti)Pt high-temperature shape memory alloys have been characterized. One was a Ni 30 Pt 20 Ti 50 alloy (referred to as 20Pt) with transformation temperatures above 230 °C and the other was a Ni 20 Pt 30 Ti 50 alloy (30Pt) with transformation temperatures above 530 °C. Both materials displayed shape memory behavior and were capable of 100% (no-load) strain recovery for strain levels up to their fracture limit (3-4%) when deformed at room temperature. For the 20Pt alloy, the tensile strength, modulus, and ductility dramatically increased when the material was tested just above the austenite finish (A f ) temperature. For the 30Pt alloy, a similar change in yield behavior at temperatures above the A f was not observed. In this case the strength of the austenite phase was at best comparable and generally much weaker than the martensite phase. A ductility minimum was also observed just below the A s temperature in this alloy. As a result of these differences in tensile behavior, the two alloys performed completely different when thermally cycled under constant load. The 20Pt alloy behaved similar to conventional binary NiTi alloys with work output due to the martensite-to-austenite transformation initially increasing with applied stress. The maximum work output measured in the 20Pt alloy was nearly 9 J/cm 3 and was limited by the tensile ductility of the material. In contrast, the martensite-to-austenite transformation in the 30Pt alloy was not capable of performing work against any bias load. The reason for this behavior was traced back to its basic mechanical properties, where the yield strength of the austenite phase was similar to or lower than that of the martensite phase, depending on temperature. Hence, the recovery or transformation strain for the 30Pt alloy under load was essentially zero, resulting in zero work output.

High-Temperature Shape Memory Alloy↗

DOE OSTI1961

Laboratory Development of a Pot Calcination Process for Converting Liquid Wastes to Solids

Simulated Darex, Purex, Thorex, and TBP-25 wastes were batch-evaporated and calcined to solids. The weight of residue was decreased to ~ 8% of the original waste for Darex, to ~ 4% for Purex, to ~ 2% for Thorex, and ~ 7% for TBP-25 by calcination to 1200°C. Semicontinuous evaporation and calcination to solids at 900°C of Darex and Purex wastes gave volume reduction factors of ~ 8 and 7 to 10, respectively. The nitrate contents of the residues from batch calcination to 800°C were from ~ 0.07 to 0.5 wt % while the nitrate contents of the residues from semicontinuous calcination to 900°C were from ~ 0.1 to 0.7 wt %. Sodium, calcium, and magnesium additives to Purex waste decreased the percent of sulfate volatilized into the condensate from ~ 30% to <0.5%. Replacement of the atmosphere above the waste with nitric oxide decreased ruthenium volatility from 50 to 60% of that originally present in Purex waste to 0.5 to 3.5%. The thermal conductivities for the calcined wastes, measured in situ, were all >0.1 Btu/hr ft °F at ~ 400°F and increased almost linearly with increasing temperature to >0.3 Btu/hr ft °F at ~ 1600°F in all cases studied.

052001* -- Nuclear Fuels-- Waste Processing↗

DOE OSTI2025

Strategies for Fabricating Molybdenum Structures Using Laser Powder Bed Fusion

Advances in manufacturing techniques are viewed as enabling technologies for development of high performance nuclear fuel forms that couple high uranium density with improvements to key properties such as thermal conductivity unattainable through conventional fabrication routes. Additive manufacturing (AM) enables the fabrication of complex fuel geometries that are difficult or impossible to achieve using conventional manufacturing methods. Melting-based AM processes, such as laser powder bed fusion (LPBF), provide high geometric resolution (>200 µm depending on the feature) across a variety of metal alloys, including those suitable for high-temperature fuel cladding applications, such as Nb, W, and Mo. Molybdenum is particularly attractive due to its high thermal conductivity, low thermal expansion, and excellent mechanical stability at elevated temperatures. However, its high melting temperature and brittle nature at low temperatures pose significant challenges during LPBF processing. Rapid solidification inherent to LPBF induces high residual stresses, often leading to post-solidification cracking, which limits the manufacturability of Mo components via this method.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Calculating a minimum overlap period for successful intercalibration of soil moisture sensors

Abstract Long‐term in situ soil moisture monitoring inevitably requires sensors to be replaced. Ensuing discontinuities in the data record can be mitigated by intercalibration, however it is unclear how long the existing sensor needs to remain alongside the newly installed before there is enough overlapping data to generate a robust intercalibration. We used 154 pairs of established and newly installed sensors within the Marena, Oklahoma, In Situ Sensor Testbed to determine if there is a minimum overlap time that should be considered when planning upcoming replacements. Hourly observations of the existing sensor were linearly calibrated to those of the newly installed sensor with coefficients determined from overlap periods incremented by 30 days until a reference period of 2 years was reached. The resulting bias, root‐mean‐square error, and correlation coefficient for sensor pairs indicate that a minimum of 6 to 9 months of overlapping data are required to generate a successful intercalibration. Extending that to a full year before decommissioning the old sensor results in a stable intercalibration with higher confidence.

Agriculture↗

DOE OSTI2026

Flow synthesis of iron oxide nanoparticles: using multiple precursor additions to improve size control

Controlling the size of iron oxide nanoparticles while maintaining uniformity in flow-based synthesis systems has been a great challenge in nanoparticle synthesis. Using an extended LaMer mechanism, we improve both the size and shape uniformity as compared to a conventional flow synthesis. The key to this approach is the injection of additional Fe precursor during the flow reaction, providing extra precursor during the growth process leading to a size focusing step. This approach has also allowed for the systematic variation of the nanoparticle size produced in the flow reaction. This work represent a new synthetic concept for improving the size uniformity of iron oxide nanoparticles in flow-based synthesis and has potential for application across a wide range of nanoparticle systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Mode Multiplexing for Scalable Cavity-Enhanced Operations in Neutral-Atom Arrays

Neutral-atom arrays provide a versatile platform for quantum information processing. However, in large-scale arrays, efficient photon collection remains a bottleneck for key tasks such as fast, nondestructive qubit readout and remote entanglement distribution. We propose a cavity-based approach that enables fast, parallel operations over many atoms using multiple modes of a single optical cavity. By selectively shifting the relevant atomic transitions, each atom can be coupled to a distinct cavity mode, allowing independent simultaneous processing. We present practical system designs that support cavity-mode multiplexing with up to 50 modes, enabling rapid mid-circuit syndrome extraction and significantly enhancing entanglement distribution rates between remote atom arrays. This approach offers a scalable solution to core challenges in neutral-atom arrays, advancing the development of practical quantum technologies.

Aqua, Ziv [Massachusetts Institute of Technology (↗

DOE OSTI2026

Thermally Stable Co@C3N4 Single-Atom Catalysts for CO Oxidation: Atomic-Level Insights into Structure and Activity

Single Co atoms supported on C3N4 (Co@C3N4) have demonstrated high activity and selectivity in photocatalysis. However, the investigation of structure–function relationships and reaction mechanisms under photocatalytic conditions is very challenging due to the complex conditions of light absorption, charge transfer, and catalysis. In this study, we employed thermal CO oxidation as a prototypical probe reaction to benchmark the intrinsic catalytic performance and track the active-site evolution of Co@C3N4. Single Co atoms were identified and shown to be the catalytically active sites for CO oxidation based on control experiments and isotope-labeling experiments. The Co sites remained atomically dispersed before, during, and after the reaction with temperatures up to 400 °C, as established by in situ X-ray absorption fine structure (XAFS) combined with density functional theory (DFT), FDMNES simulations, and dynamic-time-warping (DTW)-assisted X-ray absorption near edge structure (XANES) matching. Together with theoretical calculations, the integrated analysis reveals a stable coordination environment under reaction conditions, which correlates with sustained activity, establishing Co@C3N4 single-atom catalysts as thermally stable CO oxidation catalysts. Beyond these findings, the current study provides a workflow for unambiguously assigning active sites in Co@C3N4 for thermal CO oxidation. This workflow will aid the understanding of their behavior in photocatalysis in the future, where light-driven dynamics obscure direct structure–function links. Notably, this study provides fundamental insights for the rational design of robust single-atom catalysts and a foundation for the broader application of Co@C3N4 catalysts in oxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

A Parametric Battery Model for the Conceptual Design of Electric Aircraft

Electric aircraft conceptual designs usually have an assumed specific power and specific energy for the aircraft’s energy storage system that dictates the total capacity and the peak power available. The specific energy and power are inherently linked to the state-of-charge and discharge rate from which they were derived; therefore, they will not directly correspond to the diverse circumstances encountered in various aircraft missions and flight segments. These parameters turn the battery system into a black box, disregard potential electrical restrictions, and disallow the aircraft and battery to be optimized as a system. Peering into this box, this study highlights the importance of incorporating a parametric battery model into the conceptual design workflow by splitting high-level terms such as power into voltage and current and investigating their variability during the discharge process. Through the modeling of these more detailed parameters, this methodology shows the feasibility of using low states-of-charge for contingency operations, including the end of the reserve mission, expanding the amount of usable capacity for electric aircraft. Stark differences in aircraft capabilities can arise between varying fidelity battery models due to late-mission, high-power flight operations. This parametric battery model effectively captures these differences by evaluating the limitations that arise within the individual battery cells and the aircraft powertrain. This paper shows that the unusable charge of a battery is set by the balked landing power requirement and can realistically range from 5% to 44% based on assumptions. This sets the analog to unusable fuel capacity in aircraft with liquid fuel systems. Needing only aircraft- and mission-level inputs and only seconds of run time, this model is a prime fit for the fast, accurate exploration of the electric aircraft conceptual design space.

Battery↗

DOE OSTI2026

Challenges and Opportunities for HVAC + Phase Change Material Thermal Energy Storage in Buildings

Phase-change material (PCM) thermal-energy storage (TES) integrated with HVAC and domestic hot water (DHW) can shift a large share of building thermal loads. By flattening and shifting loads, PCM TES reduces peak electricity use, eases stress on local and grid infrastructure, and lowers costs. It can also defer costly upgrades to service panels, distribution, and transmission. Higher energy density relative to chilled or hot water storage makes PCM TES practical for small, space limited, and retrofit projects, while packaged HVAC-integrated systems expand cost-effective load shifting to commercial buildings that previously lacked options. Despite this promise, deployment faces barriers. This paper presents challenges, opportunities, and lessons learned from lab and field integrations of PCM TES with packaged HVAC systems. Key challenges include misalignment between default heat pump controls tuned for direct-to-load operation and TES charge/discharge objectives, PCM properties that diverge from manufacturer claims and evolve with cycling, and high integration and deployment costs with off-the-shelf products. These studies underscore the need for factory built, integrated systems that arrive as prepackaged modules with proven controls, reducing design and installation effort and delivering predictable performance across projects. The paper outlines steps to enable viable and scalable PCM TES HVAC and DHW systems, including 1) validated methods that can be used to characterize PCM properties and TES system performance, 2) supervisory controls that optimize charge/discharge scheduling, and 3) factory integrated packaging that eliminates bespoke field engineering.

Dutton, Spencer↗

NASA NTRSDate not supplied

Development of an Additively Manufactured Subscale Secondary Sealed Container for the NASA FROSTE Project

This presentation details the development of an additively manufactured (AM) subscale test article for the secondary sealed container (SSC) as part of the NASA FROSTE project. FROSTE is focused on the collection of regolith samples from shadowed regions of the Moon and the preservation of those samples at cryogenic temperatures for return to Earth. Our team was integrated into the FROSTE program to leverage innovative design approaches and additive manufacturing capabilities in support of a scalable development strategy, where the subscale configuration serves as the development path toward a full-scale SSC. Scalmalloy was selected as the primary material for all AM components due to its favorable strength-to-weight ratio, thermal conductivity, and demonstrated performance in aerospace applications. Its aluminum-based composition supports robust mechanical behavior at cryogenic temperatures while enabling efficient heat transfer and control of thermal gradients within the containment system. The SSC architecture consists of an outer container assembly that houses a phase change material (PCM) tank, which in turn contains primary containers holding the regolith. Thermal management relies on controlled conductive and radiative heat transfer, including a thermal connection assembly that interfaces the PCM tank to an external cryocooler via a thermal strap, and IMLI surrounding the PCM tank to inhibit radiative heat transfer. The outer container assembly incorporates sealing interfaces, thermal connection ports, and I/O feedthroughs, with PTFE spring seals used at critical interfaces to maintain containment integrity. The PCM tank is manufactured as a single monolithic Scalmalloy component and incorporates an integral lattice structure to minimize thermal gradients, internal channels for thermocouple routing, and interface features for thermal connection assembly integration. The tank is centrally suspended within the outer container using support rings, with G10 insulating components employed to inhibit thermal leaks. This work describes the design methodology, AM approach, and key considerations used to inform the design.

regolith↗

DOE OSTI2024

From wide to ultrawide-bandgap semiconductors for high power and high frequency electronic devices

Abstract Wide and ultrawide-bandgap (U/WBG) materials have garnered significant attention within the semiconductor device community due to their potential to enhance device performance through their substantial bandgap properties. These exceptional material characteristics can enable more robust and efficient devices, particularly in scenarios involving high power, high frequency, and extreme environmental conditions. Despite the promising outlook, the physics of UWBG materials remains inadequately understood, leading to a notable gap between theoretical predictions and experimental device behavior. To address this knowledge gap and pinpoint areas where further research can have the most significant impact, this review provides an overview of the progress and limitations in U/WBG materials. The review commences by discussing Gallium Nitride, a more mature WBG material that serves as a foundation for establishing fundamental concepts and addressing associated challenges. Subsequently, the focus shifts to the examination of various UWBG materials, including AlGaN/AlN, Diamond, and Ga 2 O 3 . For each of these materials, the review delves into their unique properties, growth methods, and current state-of-the-art devices, with a primary emphasis on their applications in power and radio-frequency electronics.

Materials Science↗

DOE OSTI2025

Design Strategies Based on Electronic Interactions for Effective Catalysts in Lithium–Sulfur Batteries

Abstract Lithium–sulfur batteries (LSBs) are considered promising next‐generation batteries due to their high energy density (>500 W h kg −1 ). However, LSBs exhibit an unsatisfactory energy density (<400 W h kg −1 ) and cycle life (<300 cycles) because of the shuttle effect caused by soluble lithium polysulfide (LiPS) intermediates and the sluggish conversion reaction kinetics caused by insulating sulfur (S 8 ) and lithium sulfide (Li 2 S). Although various types of catalysts, including metal‐based compounds to single‐atom catalysts, have been reported to address these issues, most catalysts exhibited limited catalytic activity under practical lean electrolyte conditions (<5 µL mg −1 ). A comprehensive understanding of the synthetic strategy and catalytic mechanism of catalysts is essential for their design, but understanding the electronic effects of the catalysts and LiPS is more important. Furthermore, the electronic design of these catalysts is not well understood. In this review, we introduce the catalytic mechanisms in LSBs and discuss catalyst design strategies in terms of electronic effects on the interactions between reactants and catalysts, with a primary focus on heterogeneous catalytic systems. We additionally consider how the electronic property of homogeneous systems, particularly redox mediators, affects catalytic behavior under lean electrolyte conditions and propose future research directions for catalyst development in LSBs.

Chemistry↗

DOE OSTI2026

SimH 2 : an integrated techno-economic modeling framework for hydrogen pipeline infrastructure and network optimization

Large-scale hydrogen (H 2 ) pipeline transport design and network optimization have seldom been reported due to the lack of a cost model accounting for the relationship between transport cost and hydrogen mass flow rate. Here, this work introduced a system-level cost model for hydrogen pipeline transport at supercritical state and integrated it with an existing CO 2 pipeline network tool, SimCCS, for hydrogen-specific pipeline design and optimization. The Intermountain West (I-West) region of the U.S., historically dependent on fossil fuel-based economies, is chosen to demonstrate the capabilities of our H 2 pipeline cost model and transport network optimization platform called SimH 2 . Two scenarios are examined: one where the pipeline is not allowed to pass through disadvantaged communities and the other where it is permitted. The results highlight that incorporating disadvantaged-community constraints lead to longer pipeline routes and increased transport costs, reflecting the trade-offs involved in equitable infrastructure development. It is demonstrated that the newly developed SimH 2 tool not only enables the efficient design of H 2 transportation pipelines but also optimizes the network by accounting for local terrain and the presence of disadvantaged areas.

08 HYDROGEN↗

NASA NTRS1997

Evaluation of an Ejector Ramjet Based Propulsion System for Air-Breathing Hypersonic Flight

A Rocket Based Combined Cycle (RBCC) engine system is designed to combine the high thrust to weight ratio of a rocket along with the high specific impulse of a ramjet in a single, integrated propulsion system. This integrated, combined cycle propulsion system is designed to provide higher vehicle performance than that achievable with a separate rocket and ramjet. The RBCC engine system studied in the current program is the Aerojet strutjet engine concept, which is being developed jointly by a government-industry team as part of the Air Force HyTech program pre-PRDA activity. The strutjet is an ejector-ramjet engine in which small rocket chambers are embedded into the trailing edges of the inlet compression struts. The engine operates as an ejector-ramjet from takeoff to slightly above Mach 3. Above Mach 3 the engine operates as a ramjet and transitions to a scramjet at high Mach numbers. For space launch applications the rockets would be re-ignited at a Mach number or altitude beyond which air-breathing propulsion alone becomes impractical. The focus of the present study is to develop and demonstrate a strutjet flowpath using hydrocarbon fuel at up to Mach 7 conditions.

Scott R Thomas↗