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DOE OSTI2023

Hybrid Data‐Driven Discovery of High‐Performance Silver Selenide‐Based Thermoelectric Composites

Optimizing material compositions often enhances thermoelectric performances. However, the large selection of possible base elements and dopants results in a vast composition design space that is too large to systematically search using solely domain knowledge. To address this challenge, a hybrid data-driven strategy that integrates Bayesian optimization (BO) and Gaussian process regression (GPR) is proposed to optimize the composition of five elements (Ag, Se, S, Cu, and Te) in AgSe-based thermoelectric materials. Data is collected from the literature to provide prior knowledge for the initial GPR model, which is updated by actively collected experimental data during the iteration between BO and experiments. Within seven iterations, the optimized AgSe-based materials prepared using a simple high-throughput ink mixing and blade coating method deliver a high power factor of 2100 µW m −1 K −2 , which is a 75% improvement from the baseline composite (nominal composition of Ag 2 Se 1 ). In conclusion, the success of this study provides opportunities to generalize the demonstrated active machine learning technique to accelerate the development and optimization of a wide range of material systems with reduced experimental trials.

36 MATERIALS SCIENCE↗

NASA NTRS2025

Sulfur outgassing and in-gassing in lunar orange glass beads and implications for 33S “Anomaly” in the Moon

Our recent investigations have discovered inward diffusion (in-gassing) of moderately volatile elements (MVEs; e.g., Na, K and Cu) from volcanic gas into volcanic beads/droplets. In this work, we examine the distribution of sulfur in lunar orange glass beads. Our analyses reveal that sulfur exhibits a non-uniform distribution across the beads, forming “U” or “W” shaped profiles typical of in-gassing. A model developed to assess sulfur contributions from different sources (original magmatic sulfur versus atmospheric in-gassed sulfur) in the orange beads indicates that atmospheric sulfur in-gassed during eruption contributes approximately 9–24 % to the total sulfur content of an orange bead, averaging around 16 %. This in-gassed sulfur is derived from the eruption plume, where atmospheric sulfur could undergo photochemical reactions induced by UV light, leading to mass independent fractionation and a distinct sulfur isotope signature. Interestingly, a recent study discovered a small mass independent isotope fractionation of sulfur in lunar orange glass beads in drive tube 74002/1 and a lack of such mass independent isotope fractionation in black glass beads in the same lunar sample. This finding contrasts with sulfur in lunar basalts, which typically exhibit mass dependent fractionation. With our work, the observed mass independent fractionation signal in sulfur isotopes of orange beads can be attributed to the in-gassing of photolytic sulfur in the optically thin part of the eruption plume where UV light can penetrate. Using the sulfur isotope data of lunar orange beads, we estimate that the Δ33S value of atmospheric sulfur is approximately −0.18 ‰. Our study provides new insights into the complex dynamics of volatile elements in lunar volcanic processes, highlighting the role of in-gassing in shaping sulfur isotope signatures in volcanic glass beads.

Xue Su↗

DOE OSTI2025

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗

NASA NTRS2010

NASA Aerospace Flight Battery Program: Recommendations for Technical Requirements for Inclusion in Aerospace Battery Procurements

This NASA Aerospace Flight Battery Systems Working Group was chartered within the NASA Engineering and Safety Center (NESC). The Battery Working Group was tasked to complete tasks and to propose proactive work to address battery related, agency-wide issues on an annual basis. In its first year of operation, this proactive program addressed various aspects of the validation and verification of aerospace battery systems for NASA missions. Studies were performed, issues were discussed and in many cases, test programs were executed to generate recommendations and guidelines to reduce risk associated with various aspects of implementing battery technology in the aerospace industry. This document contains Part 2 - Volume I: Recommendations for Technical Requirements for Inclusion in Aerospace Battery Procurements of the program's operations.

Jung, David S.↗

DOE OSTI2025

Effect of Entropic Constraints on the Thermodynamics of Molecular Adsorption in Nano‐Porous Materials

Abstract Gas separation is a critical industrial process that consumes a significant amount of energy due to the widely used techniques that are currently employed. Adsorptive materials—such as metal–organic frameworks (MOFs)—show promise as an energy‐efficient alternative. Of particular current interest are novel, temperature‐dependent separation processes in MOFs, such as the recently reported separation of ternary isomeric hydrocarbon mixtures within one and the same material. However, the mechanisms of these highly desirable separations remain poorly understood. Herein, through a combination of ab initio simulations and statistical mechanics, it is shown that the temperature dependence is the result of a constraint on the guest molecule's entropic degrees of freedom when loaded into the MOF, caused by the fortuitous tight fitting of the guest inside the pore. While the framework applies to all molecular adsorption in porous media, it is essential for the description of large molecules in small pores, which is demonstrated here using the separation of C6 isomers in Ca(H 2 tcpb) as a test case. The developed framework and analysis not only reveal the reason why separation occurs but also predict the temperatures at which it takes place, thus opening the door to newly designed MOFs with tailor‐made precision.

Chemistry↗

NASA NTRS2026

Fatigue Life of Flow-Formed Aluminum 2195 and 6061 Alloys

The successful design and fabrication of metallic cryotanks for commercial aviation applications require lightweight, durable materials capable of withstanding high pressures and cryogenic temperatures through tens of thousands of thermomechanical refueling cycles. Flow forming is an advanced manufacturing technique that offers high-rate production and scalability for fabricating integrally stiffened cylinders suitable for cryotank applications. This work establishes the durability of flow-formed aluminum alloys by characterizing their fatigue life performance under conditions that mimic cryotank refueling cycles. Residual stresses in flow-formed aluminum-lithium (Al-Li) 2195-T6 cylinders were assessed using the contour method and found to be minimal. Fatigue life testing was conducted on flow-formed Al-Li 2195-T6 at room temperature and cryogenic temperatures (-321°F [-196°C]), with wrought Al-Li 2195-T6 serving as a baseline for comparison. Results showed that flow-formed materials exhibited fatigue performance comparable to or better than wrought materials, with no statistically significant differences observed between different specimen orientations relative to processing directions. Fractography revealed reduced delaminations in the flow-formed Al-Li 2195 samples as compared to wrought, indicating potential improvement to the microstructure that could result in improved service properties. Texture analysis using electron backscattered diffraction (EBSD) indicated recrystallization during heat treatment, potentially contributing to reduced delamination susceptibility. These findings demonstrating flow-formed material durability coupled with the high manufacturing efficiency of flow forming, makes flow forming an attractive process to produce aircraft cryotanks.

EBF3↗

NASA NTRS1998

Bipolar Nickel-Metal Hydride Battery Being Developed

The NASA Lewis Research Center has contracted with Electro Energy, Inc., to develop a bipolar nickel-metal hydride battery design for energy storage on low-Earth-orbit satellites. The objective of the bipolar nickel-metal hydride battery development program is to approach advanced battery development from a systems level while incorporating technology advances from the lightweight nickel electrode field, hydride development, and design developments from nickel-hydrogen systems. This will result in a low-volume, simplified, less-expensive battery system that is ideal for small spacecraft applications. The goals of the program are to develop a 1-kilowatt, 28-volt (V), bipolar nickel-metal hydride battery with a specific energy of 100 watt-hours per kilogram (W-hr/kg), an energy density of 250 W-hr/liter and a 5-year life in low Earth orbit at 40-percent depth-of-discharge.

Manzo, Michelle A.↗

DOE OSTI2026

Compatibility of Type 304H Stainless Steel in Static Molten FLiBe for Inertial Confinement Fusion Reactors: Role of Impurities and Redox Control

Molten fluoride salts, such as FLiBe (LiF-BeF2), are promising candidates for tritium breeding and heat transfer in fusion reactors, but corrosion of structural materials remains a major challenge. This study investigates the corrosion behavior of austenitic stainless steel 304H in purified and NiF2-containing FLiBe at 500°C and 600°C, focusing on the effects of impurities and redox control. Exposure to purified FLiBe resulted in the concurrent depletion of Cr, Mn, and Fe, with corrosion at 500 °C dominated by the combined oxide formation and elemental dissolution, while at 600°C elemental depletion was predominant. The addition of a controlled NiF2 impurity significantly accelerated corrosion at both temperatures, demonstrating the sensitivity of 304H to the salt redox state. Beryllium additions were effective in mitigating corrosion for both baseline and NiF2-containing FLiBe; minimal depletion of Cr, Mn, and Fe occurred with Be additions as low as 2.5 mg (147 wppm), and no NiBe intermetallics formed at 5 mg (294 wppm), indicating that small Be inventories can provide substantial protection without deleterious phase formation. Thermodynamic equilibrium and coupled thermodynamic-kinetic analyses at the salt-alloy interface suggested low corrosion rates in systems with limited hydrogen fluoride (HF) generation, highlighting the importance of salt redox control. Estimates for a Be addition rate were calculated for the HYLIFE-II fusion reactor that can mitigate corrosion-induced degradation, assuming complete conversion of tritium to tritium fluoride (TF). Overall, 304H shows reasonable compatibility with FLiBe under optimized redox conditions. These results provide quantitative guidance for material selection and salt management in fusion blanket and heat exchanger systems and motivate validation under flowing, nonisothermal, and irradiated conditions.

Pillai, Rishi [ORNL] (ORCID:0000000243688197)↗

DOE OSTI2026

Criteria for Retention of 3013 S1 Containers Based on Relative Risk and Expert Judgment

An evaluation was performed to assess the suitability of thirty-three 3013 containers proposed for retention. These containers have moisture levels greater than 0.08 wt.% – the S1 population. The remainder of the S1 population stored at SRS will be down blended and disposed of by the end of 2028. Based on field surveillance and shelf-life data available to date as well as informed technical judgment, no container is currently expected to fail in its 50-year storage period. However, corrosion risk varies across the S1 population. Relative risks were evaluated using predicted Consensus Scores and their 95% Upper Prediction Limits (UPLs). The predicted values are based on a statistical model of Consensus Score as a function of moisture, chloride, and whether the packaged material was electrorefining scrap packaged at Hanford. Consensus Score has been shown to be a useful indicator of corrosion potential, and the UPL captures uncertainty in the model predictions, providing a conservative indicator of corrosion potential. Using UPLs to determine relative risks, together with expert review, three containers were identified as not suitable for retention, and the remainder were determined to be suitable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRSDate not supplied

Design of an AI Trash Sorting Machine for Use on the Moon and Mars

As NASA prepares for Mars colonization, resource conservation will be critical for survival. Artificial Intelligence (AI) powered waste sorting technologies, already emerging on Earth, offer promising solutions for recycling and material recovery. These systems use advanced sensors and machine learning algorithms to identify and separate materials with remarkable accuracy. On Mars, where every item has significant value, efficient recycling will be essential to reduce resupply needs and support closed-loop life support systems. This paper explores how terrestrial AI-based trash sorting technologies can be adapted for Martian conditions, focusing on challenges such as the harsh surface environment, minimizing system mass, power, volume, and estimating waste composition. Addressing these issues will be key to enabling sustainable operations on the Red Planet.

Sorting↗

NASA NTRS1990

Solar Array Automation Limitations

Significant progress in the automation of the spacecraft electrical power systems has been made within the past few years. This is especially important with the development of the space station and the increasing demand on the electrical power systems for future satellites. The key element of the spacecraft power system, the solar arrays which supply the power, will have to grow to supply many tens of kilowatts of power within the next twenty years. This growth will be accompanied by the problems associated with large distributed power systems. The growth of the arrays, the on-array management problems and potential solutions to array degradation or failure are discussed. Multilowatt arrays for unmanned spacecraft with comments on the implications of array degradation for manned spacecraft are discussed.

Terry M Trumble↗

NASA NTRS2024

Ejecta Management in a Safe Lithium Ion Battery Design

As lithium-ion battery energy densities continue to rise, managing the heat and pressure generated during failure events has become increasingly critical. Safety systems must effectively relieve pressure without releasing sparks, flames, or particulate matter, requiring robust filtration solutions. The challenge is compounded by the reduced free volume available for gas expansion in high-density designs, which increases the demands on these filters. While significant progress has been made through experimental studies and modeling efforts to understand the behavior of ejecta during battery failures, there remains a pressing need for practical, rule-of-thumb sizing parameters. These parameters would help correlate high-energy waste streams with appropriate filter design, ensuring reliable containment and safety. This talk will explore recent experimental findings in this area and discuss the potential pathways for developing these essential sizing guidelines.

Ejecta Management↗

NASA NTRSDate not supplied

Design of an AI Trash Sorting Machine for Use on the Moon and Mars

AI↗

NASA NTRS1977

Radioactivity of the Moon, Planets, and Meteorites

This paper reviews and summarizes analytical data for the content of natural radioactive elements in meteorites, eruptive terrestrial rocks, and also, in lunar samples returned by Apollo missions and the Luna series of automatic stations. The K-U systematics of samples analyzed in the laboratory are combined with data for orbital gamma-ray measurements for Mars (Mars 5) and with the results of direct gamma-ray measurements of the surface of Venus by the Venera 8 lander. Using information about the radioactivity of solar system bodies and evaluations of the content of K, U, and Th in the terrestrial planets, we examine certain aspects of the evolution of material in the protoplanetary gas-dust cloud and then in the planets of the solar system.

Yu A Surkov↗

DOE OSTI2026

Transition from Vehicular to Structural Ionic Transport in Electrified Alkali Aqueous Solutions

A molecular understanding of the solvation and dynamics of ions under static electric fields is crucial for modelling a wide range of natural and technological processes. Yet, traditional simulation methods suffer from a trade-off that has to be made between accuracy and statistical convergence. To bridge this gap, herein we extend our recently introduced Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) approach to investigate the solvation structures and ionic transport mechanisms of electrified alkali cationic solutions. We obtain ionic conductivities for Li+, Na+ and Cs+ from the field dependence of the ionic current density in good agreement with experiment. Surprisingly, the migration mechanism is found to be strikingly different for the three ions despite their similar ionic conductivities. While Li+ conducts predominantly through vehicular migration of a stable 4-fold coordinated ion at all field strengths, Cs+ conducts strictly through a structural diffusion mechanism, where 9-12 transient first shell water coordination bonds are broken and renewed. Notably, aqueous Na+ emerges as a “Goldilocks” ion: its ion-water interactions are strong enough to maintain distinct 5-6 fold coordination shells at zero field (unlike Cs+) yet labile enough to be strongly perturbed by electric fields (unlike Li+). As a consequence, we observe an electric field-induced transition from vehicular to structural ionic transport for Na+ that is accompanied by a marked increase in the ionic current density. Our results imply that the conductance mechanism of ions with moderate ion-solvent interactions can be effectively tuned by external electric fields.

Joll, Kit↗

DOE OSTI2026

Systematic Construction of Time-Dependent Hamiltonians for Microwave-Driven Josephson Circuits

Time-dependent electromagnetic drives are fundamental for controlling complex quantum systems, including superconducting Josephson circuits. In these devices, accurate time-dependent Hamiltonian models are imperative for predicting their dynamics and designing high-fidelity quantum operations. Existing numerical methods, such as black-box quantization (BBQ) and energy-participation ratio (EPR), excel at modeling the static Hamiltonians of Josephson circuits. However, these techniques do not fully capture the behavior of driven circuits stimulated by external microwave drives, nor do they include a generalized approach to account for the inevitable noise and dissipation that enter through microwave ports. Here, we introduce numerical techniques that leverage classical microwave simulations, efficiently executable in finite-element solvers, to obtain the time-dependent Hamiltonian of microwave-driven superconducting circuits with arbitrary geometries under charge, flux, or mixed electromagnetic modulation. Importantly, our techniques do not rely on a lumped-element description of the superconducting circuit, in contrast to previous approaches to tackling this problem. We demonstrate the versatility of our approach by characterizing the driven properties of realistic circuit devices in complex electromagnetic environments, including coherent dynamics due to charge and flux modulation, as well as drive-induced relaxation and dephasing. Our techniques offer a powerful toolbox for optimizing circuit designs and advancing practical applications in superconducting quantum computing.

Lu, Yao [Yale U.; Yale U. (main); Fermilab] (ORCID↗

DOE OSTI2026

Insights into mixing of non-isothermal multi-polymer melts for complex plastics recycling

Catalytic recycling or upcycling of plastics is often limited not by catalyst performance, but by transport, arising from highly viscous, non-Newtonian polymer melts. In this work, we develop a reactor-scale framework that integrates rheological measurements, constitutive modeling, computational fluid dynamics (CFD), and experiments to quantify mixing, heat transfer, and dispersion in surrogate hydrocarbon melts representing mixed plastics systems. Temperature- and shear rate-dependent viscosity of low-density polyethylene (LDPE) and high-density polyethylene (HDPE) is measured to create two surrogate polymers (PLD and PHD) that capture the dominant shear-thinning flow behavior while neglecting strong elastic effects, enabling tractable simulation of non-isothermal, polymer-melt mixing using a Carreau-Arrhenius generalized Newtonian framework. Three-dimensional CFD simulations are employed to evaluate impeller performance in PLD using mixing time, cavern volume, thermal uniformity, and interfacial area for regimes in which viscoelastic effects are not dominant. We show that magnetic stir bars commonly used in lab-scale studies produce large thermal gradients (~60 °C) and poor mixing, even under idealized power delivery and polymer flow conditions. In contrast, close-clearance anchor impellers achieve near-isothermal operation, reduce mixing times by up to 5×, and provide >90% active circulation volume. We further demonstrate that, at low pseudo-Deborah number (De*), motor power requirements can be predicted directly from shear rate-dependent rheology using the Carreau-Arrhenius framework, enabling rational selection of operating conditions. Extension to surrogate immiscible multi-polymer systems based on PLD and PHD shows that interfacial area is highly sensitive to operating conditions and impeller design, with coaxial anchor-turbine configurations enhancing dispersion by up to 4 × .

Close-clearance impellers↗

NASA NTRSDate not supplied

Turbomachinery Simulation Impact on Design, Understanding, and Optimization

This presentation shows the impact of Turbomachinery Simulation from simple analytical simulation to high fidelity CFD and Finite Element Analysis on the design of turbomachinery and the understanding of flow physics that is then used to improve design approaches. The impact of Optimization is also presented. The best approach for the tool development is to work with a compressor, fan, or turbine designer or to work on the design process directly. The presentation represents the work and impact of the author over his 45-year career and provides insight for both new and experienced engineers. The presentation explores applications of distortion from a downstream fan frame, the first uses of 3D CFD for fan, compressor and turbine design, and approaches to optimization for performance and structures.

optimization↗