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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Solvent-mediated contaminant removal from plastic waste using thermodynamic modeling

Plastics recycling is hindered by the compositional complexity of plastic waste, which can include numerous polymer components as well as low concentrations of additives and non-intentionally added substances. These latter small-molecule species, which we collectively refer to as contaminants, can harm human health and will build up in recycled plastic causing environmental and downstream processing challenges if not removed. In this work, we present molecular modeling approaches using the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) to guide the selection of solvents that are capable of removing targeted contaminants from plastic waste. By considering the thermodynamic partitioning of contaminant species between a solvent phase and polymer phase, we identify guidelines for solvent selection to promote either the low-temperature extraction of contaminants from plastic waste or the removal of contaminants as part of a dissolution-based plastics recycling process. We present four case studies to illustrate the application of the computational approach to the removal of brominated flame retardants, phthalates, and selected perfluoroalkyl substances, and compare to both literature and newly collected experimental data to illustrate model prediction accuracy. Furthermore, the case studies highlight the capability of the modeling approach to help design recycling processes that explicitly account for contaminant removal, thereby increasing product purity during dissolution-based recycling or facilitating chemical recycling of contaminant-free plastics.

Zhou, Panzheng [University of, Wisconsin, Madison,↗
DOE OSTI2026

Activating magnetite ores for aqueous ironmaking at high current densities

Low-temperature electrochemical cells reducing iron oxides to metal in alkaline electrolytes can support fully electrified steelmaking processes. Previous studies on these cells have primarily focused on high-surface-area hematite, Fe 2 O 3 , reactants whereas attempts to reduce suspensions of magnetite, Fe 3 O 4 —one of the two feedstocks for existing ironmaking reactors—have generally been limited to low rates of reaction (<30 mA cm −2 ). Here, in this study, we control the crystalline domain size of Fe 2 O 3 and Fe 3 O 4 particles in 10 M NaOH electrolytes to study how the nanoscale morphology of oxides controls the rate of electrochemical ironmaking. Rotating-ring disk electrode measurements of Fe 2+ , in situ Raman spectroscopy of the electrode surface, and ex situ electron microscopy were consistent with a hypothesized passivation process at Fe 3 O 4 surfaces that may prevent the continuous formation of soluble intermediates. Sufficiently small (<100 nm diameter) oxide particles yielded Fe partial current densities >160 mA cm −2 , a fivefold increase relative to previously reported rates for Fe 3 O 4 suspensions and comparable to active Fe 2 O 3 . Electron microscopy revealed that electrodeposited films were composed of micron-scale crystalline Fe domains with a porous film of Fe 3 O 4 nanoparticles and supports a model where Fe is grown primarily from soluble Fe 2+ intermediates. Based on these insights, inactive blast-furnace-grade iron-oxides were transformed into high surface area nanoparticles (1.6 to 229.2 m 2 g −1 ) via reprecipitation, leading to a ninefold enhancement in faradaic efficiency and an Fe partial current density of 120 mA cm −2 . When integrated with chlor-iron cells producing reagents for reprecipitation, this approach could lead to a cost-competitive process for electrochemical ironmaking from industrially relevant feedstocks.

TEM↗
DOE OSTI2026

Identifying materials-level sources of performance variation in superconducting transmon qubits

The Superconducting Quantum Materials and Systems Center, a U. S. Department of Energy National Quantum Information Science Research Center, has conducted a comprehensive and coordinated study using superconducting transmon qubit chips with known performance metrics to identify the underlying materials-level sources of device-to-device performance variation. Following qubit coherence measurements, these qubits of varying base superconducting metals and substrates have been examined with various non-destructive and invasive material characterization techniques at Northwestern University, Ames National Laboratory, and Fermilab as part of a blind study. We find trends in variations of the depth of the etched substrate trench, the thickness of the surface oxide, and the geometry of the sidewall, which when combined, lead to correlations with the T1 lifetime across different qubits on the same chip. In addition, we provide a list of features that varied from device to device, for which the impact on performance requires further studies. Finally, we identify two low-temperature characterization techniques that may potentially serve as proxy tools for qubit measurements. These insights provide materials-oriented solutions to not only reduce performance variations across neighboring devices but also to engineer and fabricate devices with optimal geometries to achieve performance metrics beyond the state-of-the-art values.

Murthy, Akshay A. [Fermilab] (ORCID:00000001767768↗
DOE OSTI2026

Deriving reliable nucleation rates from metadynamics simulations: Application to Yukawa fluids

In order to solidify the usefulness of metadynamics in studying nucleation of crystals from supercooled liquids, this work provides a specific procedure to calculate nucleation free energy barriers. After a pedagogical review of the important elements of classical nucleation theory and how metadynamics is used to find nucleation free energy barriers, we explain the benefits of local collective variables over more common global collective variables. We show how a metadynamics free energy barrier must be carefully post-processed so that classical nucleation theory can be applied to calculate nucleation rates. We apply our procedure to a Yukawa plasma and show that a particular physically motivated fit to metadynamics data reproduces low-temperature reference data, justifying the usefulness of metadynamics to predict nucleation rates.

42 ENGINEERING↗
DOE OSTI2026

Contrasting structural reversibility and magnetic correlations in isostructural honeycomb magnets CrCl3 and 𝛼−RuCl3

We report a comparative neutron single crystal diffraction study of the structural and magnetic properties of layered halides CrCl3 and 𝛼−RuCl3. They host a honeycomb arrangement of transition metal ions with distinct electronic configurations and undergo a first-order structural transition between high-temperature 𝐶⁢2/𝑚 and low-temperature 𝑅⁢‾‾‾3. Both compounds show a step-like change in the 𝑐-lattice parameter across the structure transition. In contrast, the in-plane lattice response is quite different: 𝛼−RuCl3 exhibits an abrupt hysteretic change across the transition accompanied by progressive crystalline degradation upon thermal cycling, whereas CrCl3 shows a smooth in-plane lattice evolution and remains structurally robust. Magnetically, CrCl3 orders into an A-type antiferromagnetic structure at 𝑇𝑁=14 K and exhibits pronounced diffuse magnetic scattering extending up to about 40 K. 𝛼−RuCl3 shows no observable magnetic diffuse scattering above its zigzag antiferromagnetic ordering temperature 𝑇𝑁=7.6 K. These results suggest that the contrasting structural responses arise from an interplay between interlayer sliding energetics, stacking-strain coupling, and elastic accommodation of the stacking transition. The distinct chemical bonding and electronic configurations of the two compounds provide a microscopic basis for their different lattice responses to the structure transition and magnetic correlations.

Morgan, Zachary [ORNL] (ORCID:0000000243625911)↗
DOE OSTI2026

Improved high-gradient performance for medium-velocity superconducting half-wave resonators: Surface preparation and trapped flux mitigation

A development effort to improve the performance of superconducting radio-frequency half-wave resonators (SRF HWRs) is underway at the Facility for Rare Isotope Beams (FRIB), where 220 such resonators are in operation. Our goal was to achieve an intrinsic quality factor (𝑄 0 ) of ≥ 2 × 10 10 at an accelerating gradient (𝐸 acc ) of 12 MV/m. FRIB production resonators were prepared with buffered chemical polishing. First trials of electropolishing (EP) and post-EP low-temperature baking of FRIB HWRs allowed us to reach higher gradient (15 MV/m, limited by quench) with a higher quality factor at high gradient, but 𝑄 0 was still below our goal. Trapped magnetic flux during the Dewar test was found to be a source of 𝑄 0 reduction. Three strategies were used to reduce the trapped flux: (i) adding a local magnetic shield (LMGS) to supplement the “global” magnetic shield around the Dewar for reduction of the ambient magnetic field; (ii) performing a “uniform cooldown” (UC) to reduce the thermoelectric currents; and (iii) using a compensation coil to further reduce the ambient field with active field cancellation (AFC). The LMGS improved the 𝑄 0 , but not enough to reach our goal. With UC and AFC, we exceeded our goal, reaching 𝑄 0 = 2.8 ×10 10 at 𝐸 acc = 12 MV/m.

Cryogenics & vacuum technology↗
DOE OSTI2026

Structural modulation, physical properties, and electronic band structure of the kagome metal UCr 6 ⁢Ge 6

The chemical flexibility of the 𝑅⁢𝑀 6 ⁢𝑋 6 stoichiometry, where an 𝑓-block element is intercalated in the CoSn structure type, allows for the tuning of flatbands associated with kagome lattices to the Fermi level and for emergent phenomena due to interactions between the 𝑓- and 𝑑-electron lattices. Yet, 5⁢𝑓 members of the “166” compounds are underrepresented compared with 4⁢𝑓 members. In this work, we report single-crystal growth of UCr 6 ⁢Ge 6 , which crystallizes in a monoclinically distorted Y 0.5⁢ Co 3 ⁢Ge 3 -type structure. The real-space character of the modulation, which is unique within the 𝑅⁢𝑀 6 ⁢𝑋 6 family, is approximated by a 3×1×2 supercell of the average monoclinic cell. The compound has kagome-lattice flatbands near the Fermi level and a moderately enhanced electronic heat capacity, as evidenced by its low-temperature Sommerfeld coefficient (𝛾=86.5 mJ mol −1 K −2 ) paired with band structure calculations. The small, isotropic magnetization and featureless resistivity of UCr 6 ⁢Ge 6 suggest itinerant uranium 5⁢𝑓 electrons and Pauli paramagnetism. Angle-resolved photoemission spectroscopy results provide evidence for uranium 5⁢𝑓 weight at the Fermi level and for a flatband near the Fermi level associated with the chromium 3⁢𝑑 kagome lattice. The isotropic magnetic behavior of the uranium 5⁢𝑓 electrons starkly contrasts with localized behavior in other uranium 166 compounds, highlighting the high tunability of the magnetic ground state across the material family.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum graph models for transport in filamentary switching

The formation of metallic nanofilaments bridging two electrodes across an insulator is a mechanism for resistive switching. Examples of such phenomena include atomic synapses, which constitute a distinct class of memristive devices the behavior of which is closely tied to the properties of the filament. Until recently, experimental investigation of the low-temperature regime and quantum transport effects has been limited. However, with growing interest in understanding the true impacts of the filament on device conductance, comprehending quantum effects has become crucial for quantum neuromorphic hardware. Here, we discuss quantum transport resulting from filamentary switching in a narrow region where the continuous approximation of the contact is not valid, and only a few atoms are involved. In this scenario, the filament can be represented by a graph depicting the adjacency of atoms and the overlap between atomic orbitals. Using the theory of quantum graphs with locally diffusive node scattering, we calculate the scattering amplitude of charge carriers on this graph and explore the interplay between filamentary formation and quantum transport effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Coexisting paramagnetic spins and long-range magnetic order in Ba4⁢(Ru0.92⁢Ir0.08)3⁢O10

We investigate the effect of dilute Ir substitution on the magnetism of the trimer-based ruthenate Ba4⁢Ru3⁢O10 using neutron diffraction, magnetic susceptibility measurements, first-principles calculations, and atomistic simulations. Neutron diffraction shows that Ir doping preserves the zigzag antiferromagnetic structure and the ordered-moment magnitude of the parent compound, in which the moments reside exclusively on the two outer Ru(2) sites of each Ru3⁢O12 trimer, while the central Ru(1) site remains nonmagnetic. The Néel temperature is reduced from ∼105 to 84.0(1) K upon 8% Ir substitution, while magnetic susceptibility reveals a pronounced low-temperature Curie-like upturn, indicating the coexistence of paramagnetic spins with long-range antiferromagnetic order. Density-functional calculations show that Ir preferentially occupies the central Ru(1) site, which disrupts the exchange pathways of the affected Ru3⁢O12 trimer state. Atomistic simulations incorporating this paramagnetic dilution reproduce the suppressed ordering temperature and the coexistence of ordered and paramagnetic components.

Islam, Farhan [Ames Laboratory]↗
DOE OSTI2026

Cooperative spin coupling in PrFeO3

A transition from crystal-field to spin wave excitations has been experimentally observed in PrFeO3 using inelastic neutron scattering. Theoretical modeling with density functional theory and the mean field random phase approximation successfully reproduces the experimental observations and allows extraction of the values for the various exchange interactions. The study reveals that the strong coupling between the two magnetic sublattices of Pr and Fe is the fundamental mechanism underlying the low-temperature Pr magnetism. This coupling, analogous to the Dicke cooperative interaction between atoms and photons, polarizes the Pr moments, enhances the Pr-Pr interactions, and contributes to the formation of a quasidoublet, leading to the transition from single-particle to collective excitations within the Pr sublattice. Furthermore, this coupling induces spin reorientation on the Fe sublattice. The manipulation of magnetic moments via spin waves is achievable through the coupling between different magnetic sublattices in a bulk material containing multiple magnetic ions.

Garlea, Vasile [ORNL] (ORCID:0000000253227271)↗
DOE OSTI2026

Cobalt-Free Lithium and Manganese Rich Cathodes for Electric Vehicle Applications: Influence of Inherent Properties on Temperature-Dependent Performance

Lithium- and manganese-rich (LMR) oxides are attractive options as next-generation, earth-abundant cathodes. Despite inherent properties that result in less-than-ideal performance, advancements in this class of cathodes toward commercialization have been steady. Herein, we report a benchmark study on the influence these inherent properties exert on the discharge rate of Co-free, LMR//graphite (Gr) cells as a function of temperature. Because low-temperature performance is an essential consideration in the design of electric vehicle cells, understanding the limitations of current LMR systems is essential in understanding their current applicability as well as strategies for improvement. This work identifies two major limitations in the rate performance of LMR//Gr cells and suggests several areas of focus where practical strategies may provide improvements.

25 ENERGY STORAGE↗
DOE OSTI2026

Low Temperature Tantalum Electrodeposition: Enabling Next Generation Coatings

This project aimed to identify the ligand and solvation conditions necessary for the electrodeposition of refractory metals from low-temperature organic electrolytes. Tantalum (Ta) was chosen as a specific exemplar for programmatic purposes. It was hoped that a deeper understanding of these relationships could facilitate the innovative application of refractory metal coatings on thermally sensitive and geometrically intricate components used in extreme environments related to energy generation and storage, nuclear deterrence, aerospace, defense, and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Design and Validation of a Cryogenic Dilatometer

This project focuses on the design and development of a cryogenic dilatometer capable of measuring the thermal expansion of materials at extremely low temperatures. Understanding how materials change dimension with temperature is critical for applications involving cryogenic environments, particularly laminated systems housing superconducting magnets, where small dimensional changes can significantly affect performance and reliability. To address this, a dilatometer system was designed to operate within a liquid nitrogen environment while accurately measuring displacements caused by thermal contraction. The purpose of this device is to determine the coefficient of thermal expansion (CTE) of a material. The design process involved defining functional requirements, developing mechanical and thermal concepts for the measurement apparatus, selecting appropriate materials compatible with cryogenic temperatures, and integrating sensors capable of detecting small dimensional changes. The resulting system aims to provide a practical and repeatable method for evaluating material thermal expansion at cryogenic temperatures, supporting research into composite use in superconducting applications that require accurate characterization of material behavior in low-temperature environments.

Schmitt, Nicholas [Northern Illinois U.]↗
DOE OSTI2026

Nuclear Balance-of-Plant Analysis for Heat and Electricity Calculations in Several Advanced Nuclear Reactor Concepts

In addition to producing electricity, advanced nuclear reactors can also serve as a source of process heat for a wide range of industrial or residential applications. In cases where the heat application requires low-temperature heat, waste heat from the balance of plant (BOP) can be utilized with minimal impact on electricity generation. For applications requiring higher-temperature heat, heat can be extracted from the BOP, though this will reduce the amount of electricity generated. In either case, the optimal BOP design will be case-specific and depend on multiple factors, including the reactor type and the thermal requirements of the heat application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Electropolishing-induced topographic defects in niobium: Insights and Implications for SRF

Electropolishing (EP) is the premier surface preparation method for high-Q, high-gradient superconducting RF cavities made of Nb. This leaves behind an apparently smooth surface, yet the achievable peak magnetic fields fall well below the superheating field of Nb, in most cases. In this work, the ultimate surface finish of EP was investigated by studying its effect on highly polished Nb samples. EP introduces high slope angle sloped-steps at grain boundaries. The magnetic field enhancement and superheating field suppression factors associated with such a geometry are calculated in the London theory. Despite the by-eye smoothness of electropolished Nb, such defects compromise the stability of the low-loss Meissner state, likely limiting the achievable peak accelerating fields in superconducting RF cavities. Finally, the impact of surface roughness on impurity diffusion is investigated which can link surface roughness to the effectiveness of heat treatments like low-temperature baking or nitrogen infusion in the vortex nucleation or hydride hypotheses. Surface roughness tends to decrease the effective dose of impurities as a result of the expansion of impurities into regions with greater internal angle. The effective dose of impurities can be protected by minimizing slope angles and step heights, ensuring uniformity.

Lechner, Eric [Thomas Jefferson National Accelerat↗
DOE OSTI2026

Jumpstart Opportunities to Unleash Leadership in Energy Storage (JOULES)

Current-generation Li-ion batteries with cobalt- and nickel-containing cathodes and graphite anodes are approaching performance and cost limits. In this program, 24M Technologies, Inc. (24M) is teaming with the Massachusetts Institute of Technology (MIT) and University of Michigan (UM) to develop low cost and fast charging sodium metal batteries with good low-temperature performance and high energy density, building upon previous work performed under ARPA-E programs. Key achievements include optimization of solid electrolyte and anode current collector, optimized cathode active materials, development of high-performance electrolyte formulations, and integration of these components into full cells. The cell design incorporates (1) an ultra-thick cathode (>9 mAh/cm 2 ) comprising advanced cobalt-free, sodium cathode active material, (2) advanced fast-charging electrolyte (up to 12 mS/cm) developed using machine learning and automated high-throughput screening technology by UM, and (3) ceramic modified separator that enable smooth Na transport and deposition, developed at MIT, enabling a high-energy density anode-free configuration and maximizing the energy density of sodium batteries. The team has successfully combined these approaches to sodium chemistry and paved the way to meeting the fast-charging, high-energy density, and low-cost requirements of next-generation drone, electric vertical take-off and -landing, and electric vehicle batteries. Performance for anode-free sodium cells developed under this program is more powerful than the commercial Li-ion batteries. The final deliverable cell design has achieved over 300 Wh/kg and volumetric energy density above 800 Wh/L (Table 1). Additionally, the team has achieved over (1) a lifetime of 340 cycles, (2) 80% capacity retention at -20 °C (compared 25 °C), and (3) the ability to fast charge to 80% SOC in 20 minutes.

25 ENERGY STORAGE↗
DOE OSTI2025

Enhancement of Superconductivity in WP via Oxide-Assisted Chemical Vapor Transport

Tungsten monophosphide (WP) has been reported to superconduct below 0.8 K, and theoretical work has predicted an unconventional Cooper pairing mechanism. Here we present data for WP single crystals grown by means of chemical vapor transport (CVT) of WO3, P, and I2. In comparison to synthesis using WP powder as a starting material, this technique results in samples with substantially decreased low-temperature scattering and favors a more three-dimensional morphology. We also find that the resistive superconducting transitions in these samples begin above 1 K. Variation in Tc is often found in strongly correlated superconductors, and its presence in WP could be the result of influence from a competing order and/or a non-s-wave gap.

Chemistry↗
DOE OSTI2026

H2@Scale - Validating an Electrolysis System with High Output Pressure: Cooperative Research and Development Final Report, CRADA Number CRD-18-00741

Electrolysis has been a commercially available product for a while and electrolyzers have been a proven capability to provide additional benefits (e.g. controllable load for grid services) in addition to production of hydrogen. The hydrogen output is typically compressed for storage and dispensing. Compression adds cost and decreases system reliability. Honda’s electrolyzer systems have been developed to include electrochemical compression to leverage the production system itself for at least partial compression. In this project, the team will evaluate Honda’s PEM based electrochemical compression system. The system is capable of compressing hydrogen up to 70 MPa electrochemically. Validation testing is the next step to accelerate this technology into the marketplace, as the validation will provide needed data under a variety of operation conditions and controls. These operating conditions and controls are based on over a decade of NLR research and development with low-temperature electrolysis. The validation testing will include preparing NLR’s site for third party evaluation, benchmark testing of Honda’s stack and system, and simulating operation connected to renewables or in a grid service profile. NLR’s Energy System Integration Lab will be the location for the electrolyzer validation research and integrated into the Hydrogen Infrastructure Test & Research Facility (HITRF). This will build into the existing retail style hydrogen fueling station for a fully integrated experimental setup.

08 HYDROGEN↗