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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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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 OSTI2023

A Self‐Healing System for Polydicyclopentadiene Thermosets

Self-healing offers promise for addressing structural failures, increasing lifespan, and improving durability in polymeric materials. Implementing self-healing in thermoset polymers faces significant manufacturing challenges, especially due to the elevated temperature requirements of thermoset processing. To introduce self-healing into structural thermosets, the self-healing system must be thermally stable and compatible with the thermoset chemistry. This article demonstrates a self-healing microcapsule-based system stable to frontal polymerization (FP), a rapid and energy-efficient manufacturing process with a self-propagating exothermic reaction (≈200 °C). A thermally latent Grubbs-type complex bearing two N-heterocyclic carbene ligands addresses limitations in conventional G2-based self-healing approaches. Under FP's elevated temperatures, the catalyst remains dormant until activated by a Cu(I) co-reagent, ensuring efficient polymerization of the dicyclopentadiene (DCPD) upon damage to the polyDCPD matrix. The two-part microcapsule system consists of one capsule containing the thermally latent Grubbs-type catalyst dissolved in the solvent, and another capsule containing a Cu(I) coagent blended with liquid DCPD monomer. Using the same chemistry for both matrix fabrication and healing results in strong interfaces as demonstrated by lap-shear tests. In an optimized system, the self-healing system restores the mechanical properties of the tough polyDCPD thermoset. Self-healing efficiencies greater than 90% via tapered double cantilever beam tests are observed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗
DOE OSTI2024

Elastic Modulus Measurement at High Temperatures for Miniature Ceramic Samples Using Laser Micro-Machining and Thermal Mechanical Analyzer

In this paper, we demonstrate a method of measuring the flexural elastic modulus of ceramics at an intermediate (~millimeter) scale at high temperatures. We used a picosecond laser to precisely cut microbeams from the location of interest in a bulk ceramic. They had a cross-section of approximately 100 μm × 300 μm and a length of ~1 cm. They were then tested in a thermal mechanical analyzer at room temperature, 500 °C, 800 °C, and 1100 °C using the four-point flexural testing method. We compared the elastic moduli of high-purity Al2O3 and AlN measured by our method with the reported values in the literature and found that the difference was less than 5% for both materials. This paper provides a new and accurate method of characterizing the high-temperature elastic modulus of miniature samples extracted from representative/selected areas of bulk materials.

Chemistry↗
DOE OSTI2023

Reconfigurable Cascaded Thermal Neuristors for Neuromorphic Computing

While the complementary metal-oxide semiconductor (CMOS) technology is the mainstream for the hardware implementation of neural networks, an alternative route is explored based on a new class of spiking oscillators called “thermal neuristors”, which operate and interact solely via thermal processes. Utilizing the insulator-to-metal transition (IMT) in vanadium dioxide, a wide variety of reconfigurable electrical dynamics mirroring biological neurons is demonstrated. Notably, inhibitory functionality is achieved just in a single oxide device, and cascaded information flow is realized exclusively through thermal interactions. To elucidate the underlying mechanisms of the neuristors, a detailed theoretical model is developed, which accurately reflects the experimental results. In conclusion, this study establishes the foundation for scalable and energy-efficient thermal neural networks, fostering progress in brain-inspired computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polymer connectivity governs electrophotocatalytic activity in the solid state

The reductive functionalization of inert substrates such as chloroarenes is a critical yet challenging transformation relevant to both environmental remediation and organic synthesis. Combining electricity and light is an emerging strategy to access the deeply reducing potentials required for single electron transfer to chloroarenes, yet this approach is limited by poor stability and mechanistic ambiguity. Here, in this work, we demonstrate heterogeneous electrophotocatalysis using redox-active rylene diimide polymers for the reduction of chloroarenes. We find that the electrophotocatalytic activity varies dramatically as a function of the rylene diimide and the redox-inactive polymer backbone. In particular, a flexible, non-conjugated perylenediimide polymer outperforms all other tested electrophotocatalysts. Transient absorption spectroscopy reveals that precomplexation between the doubly reduced perylenediimide and the haloarene substrate is key to productive catalysis. Overall, this work highlights heterogeneous electrophotocatalysis using insoluble redox-active organic materials and provides critical structure–property insights into solid-state electrophotocatalytic activity, informing the development of next-generation materials for sustainable synthesis.

electrocatalysis↗
DOE OSTI2023

Formation and Shape Changing of Conductive Helical Ribbons via Deposition of Highly Stressed Films on Mechanically Responsive Substrates

Abstract This work demonstrates that the electrodeposition of highly stressed films on compliant ribbons is a robust process to obtain helical structures with excellent mechanical stability and potentially high thermal and electrical conductance. Electrodeposition on end‐tethered ribbons alters their axial and bending stiffness while imparting mechanical stress to drive the formation of a helix with a microscale diameter and pitch in a controlled and scalable manner. The process generates helices with diameters and pitches between 80 and 200 µm and lengths as large as several millimeters. The approach is amenable to parallel processing a large number of 3D structures on any substrate, including large‐area semiconductor wafers. This phenomenon is explained in terms of the change of stress gradients as material is added. Applications of the fabricated helices include antennas, metamaterials, and slow‐wave structures in frequency ranges not previously attainable.

Chemistry↗
DOE OSTI2025

Bridging Additive Manufacturing and Electronics Printing in the Age of AI

Printing techniques have been instrumental in developing flexible and stretchable electronics, including organic light-emitting diode displays, organic thin film transistor arrays, electronic skins, organic electrochemical transistors for biosensors and neuromorphic computing, as well as flexible solar cells with low-cost processes such as inkjet printing, ultrasonic nozzle, roll-to-roll coating. The rise of additive manufacturing provides even more opportunities to print electronics in automated and customizable ways. In this work, we will review the current technologies of printing electronics (including printed batteries, supercapacitors, fuel cells, and sensors), especially with 3D printing. In this age of ongoing AI revolution, the application of AI algorithms is discussed in terms of combining them with 3D printing and electronics printing for a future with automated optimization, sustainable design, and customizable and scalable manufacturing.

Chemistry↗
DOE OSTI2026

The high-valent vanadium chemistry of isoindoline chelates

Isoindoline-based chelates, in particular bis(arylimino)isoindolines, have shown extensive metal binding chemistry. Although this chemistry has been explored for the middle and late transition metal ions, little work has been carried out on early transition metal complexes. In this article, we present the first examples of vanadium coordinated using four bis(arylimino)isoindolines, in which the aryl groups are pyrazole, indazole, benzimidazole, and pyridine (ligands 1–4 , respectively). We isolated five complexes using vanadyl sulfate or vanadyl acetylacetonate as the vanadium source. In all cases, the ligands bound in a meridional mode, and for four of the complexes, the vanadium ion was observed in the V(v) oxidation state. Three of the ligands ( 1–3 ) formed VO 2 complexes with vanadyl sulfate and vanadyl acetylacetonate, but the bis(pyridylimino)isoindoline (ligand 4 ) formed a V(v) oxosulfonato complex with the former starting material and a vanadyl V(iv) acetylacetonate with the latter starting material. All metal compounds were structurally elucidated by X-ray crystallographic methods, and we probed their electronic structures using DFT methods.

Bore, Joan C. [Univ. of Akron, OH (United States)]↗
DOE OSTI2024

Trace benzene capture by decoration of structural defects in metal–organic framework materials

Abstract Capture of trace benzene is an important and challenging task. Metal–organic framework materials are promising sorbents for a variety of gases, but their limited capacity towards benzene at low concentration remains unresolved. Here we report the adsorption of trace benzene by decorating a structural defect in MIL-125-defect with single-atom metal centres to afford MIL-125-X (X = Mn, Fe, Co, Ni, Cu, Zn; MIL-125, Ti 8 O 8 (OH) 4 (BDC) 6 where H 2 BDC is 1,4-benzenedicarboxylic acid). At 298 K, MIL-125-Zn exhibits a benzene uptake of 7.63 mmol g −1 at 1.2 mbar and 5.33 mmol g −1 at 0.12 mbar, and breakthrough experiments confirm the removal of trace benzene (from 5 to <0.5 ppm) from air (up to 111,000 min g −1 of metal–organic framework), even after exposure to moisture. The binding of benzene to the defect and open Zn(II) sites at low pressure has been visualized by diffraction, scattering and spectroscopy. This work highlights the importance of fine-tuning pore chemistry for designing adsorbents for the removal of air pollutants.

Chemistry↗
DOE OSTI2026

Diffraction-quality, ultraflexible protein single crystals engineered with DNA

DNA-functionalized colloidal nanoparticles assemble through flexible, nanoscale DNA hybridization interactions that limit atomic-level structural order. Here, we report a valence-centric strategy that enables DNA-bonded, protein single crystals with unconventional mechanical properties. An octameric enzyme, glutarate L-2-hydroxylase, was site- and number-selectively conjugated with eight self-complementary single-stranded DNA, yielding octavalent molecular bonds. The resulting conjugate assembled into the designed body-centered tetragonal crystals that diffracted to 1.42- to 2.61-angstrom resolution, with contacts mediated by B-form DNA helices spanning 17 to 25 angstroms. Increasing oligonucleotide length induces anisotropic lattice expansion while preserving atomic periodicity, even with partial DNA occupancy. Mechanistic studies suggest that the dynamic motion of unhybridized DNA facilitates crystallization, analogous to fluctuating electron clouds in atomic bonding. Compared with native protein crystals, DNA-hybridized crystals are 23-fold softer. These results challenge the assumption that flexibility is incompatible with structural order and establish a programmable framework for biomolecular crystallization and nanomaterials engineering with atomic precision.

Han, Zhenyu [Department of Chemistry, Northwestern↗
DOE OSTI2026

The Synthesis and Ring-Opening Metathesis Polymerization of Energetic Norbornene Materials

Energetic norbornenes are promising candidates toward the development of new energetic polymers due to the synthetic versatility of norbornene ring-opening metathesis polymerizations used in commercial applications. We report the synthesis of two energetic norbornene materials that can be made in two steps with modest yields, containing either trinitroethanol or fluorodinitroethanol substituents. The norbornene monomers were then polymerized, and the polymers were characterized by Fourier transform infrared spectroscopy (FT-IR), differential scanning calorimetry (DSC), contact angle measurements, and proton and carbon nuclear magnetic resonance spectroscopies ( 1 H and 13 C{ 1 H} NMR). Additionally, small-scale safety data consisting of electrostatic discharge (ESD), friction (FS), and impact (IS) sensitivities were measured for the norbornene monomers and their resulting polymers. These analyses revealed that energetic norbornene materials are relatively insensitive and have densities comparable to that of TNT (1.47–1.81 g·cm –3 ).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN 4 Tetrahedra

Abstract Carbon nitrides featuring three‐dimensional frameworks of CN 4 tetrahedra are one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. After more than three decades of efforts to synthesize them, no unambiguous evidence of their existence has been delivered. Here, the high‐pressure high‐temperature synthesis of three carbon–nitrogen compounds,tI14‐C 3 N 4 ,hP126‐C 3 N 4 , andtI24‐CN 2 , in laser‐heated diamond anvil cells, is reported. Their structures are solved and refined using synchrotron single‐crystal X‐ray diffraction. Physical properties investigations show that these strongly covalently bonded materials, ultra‐incompressible and superhard, also possess high energy density, piezoelectric, and photoluminescence properties. The novel carbon nitrides are unique among high‐pressure materials, as being produced above 100 GPa they are recoverable in air at ambient conditions.

Chemistry↗
DOE OSTI2025

Electric‐Field‐Driven Reversal of Ferromagnetism in (110)‐Oriented, Single Phase, Multiferroic Co‐Substituted BiFeO 3 Thin Films

Abstract While multiferroic materials are attractive systems for the promise of ultra‐low‐power‐consumption computational technologies, electric‐field‐induced magnetization reversal is a key challenge for realizing devices at scale. Though significant research efforts have been working toward the realization of a material which couples ferroelectricity and ferromagnetism, there are few, even composite, systems which are practical for device scale applications at room temperature. Co‐substituted multiferroic BiFe 0.9 Co 0.1 O 3 is a promising candidate system, due to coupled ferroelectricity and weak ferromagnetism at room temperature. Here, it is theoretically indicated that the ferroic orders in this material are statically coupled, where an in‐plane 109° ferroelectric switching event can result in the reversal of this out‐of‐plane component of magnetization, and the electric field‐induced magnetization reversal is experimentally observed. Such an in‐plane poling configuration is particularly desirable for device applications.

Chemistry↗
DOE OSTI2024

The cluster decomposition of the configurational energy of multicomponent alloys

Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.

Chemistry↗
DOE OSTI2025

Linear Dichroism of the Optical Properties of SnS and SnSe Van der Waals Crystals

Abstract Tin monochalcogenides SnS and SnSe, belonging to a family of Van der Waals crystals isoelectronic to black phosphorus, are known as environmentally friendly materials promising for thermoelectric conversion applications. However, they exhibit other desired functionalities, such as intrinsic linear dichroism of the optical and electronic properties originating from strongly anisotropic orthorhombic crystal structures. This property makes them perfect candidates for polarization‐sensitive photodetectors working in near‐infrared spectral range. A comprehensive study of the SnS and SnSe crystals is presented, performed by means of optical spectroscopy and photoemission spectroscopy, supported by ab initio calculations. The studies reveal the high sensitivity of the optical response of both materials to the incident light polarization, which is interpreted in terms of the electronic band dispersion and orbital composition of the electronic bands, dictating the selection rules. From the photoemission investigation the ionization potential, electron affinity and work function are determined, which are parameters crucial for the design of devices based on semiconductor heterostructures.

Chemistry↗
DOE OSTI2024

The Electron‐Density Distribution of UCl 4 and Its Topology from X‐ray Diffraction

Abstract The chemistry of electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X‐ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered “almost impossible” on heavy‐atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl_ 4 crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum‐mechanical calculations allows to highlight the remarkable sensitivity of X‐ray diffraction to electrons in materials.

Chemistry↗
DOE OSTI1988

Nuclear Safety [Vol. 29, No. 1, January-March 1988]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. THE CHERNOBYL ACCIDENT: 1 Core History and Nuclide Inventory of the Chernobyl Core at the Time of Accident by Gerald Kirchner and Cornelius C. Noack; GENERAL SAFETY CONSIDERATIONS: 6 Nonprescriptive Nuclear Safety Regulation: The Example of Loss of Offsite Power by M. W. Golay, V. P. Manno, and C. Vlahoplus, Jr., 20 Nuclear Power Safety Goals in Light of the Chernobyl Accident by C. Whipple and C. Starr; ACCIDENT ANALYSIS: 29 Containment Loads from Severe Accidents—U.S. Program by W. Kerr and M. K. Dey; PLANT SAFETY FEATURES: 36 Safety Characteristics of Modern High-Temperature Reactors: Focus on German Designs by W. Kröger, H. Nickel, and R. Schulten; ENVIRONMENTAL EFFECTS: 49 Radiation Hormesis and Nuclear Safety by C. C. Congdon; OPERATING EXPERIENCES: 58 Evaluation of Nonradiological Water Chemistry at Power Reactors by Harvey Zibulsky, James J. Kottan, Walter J. Pasciak, Mary Ann Castrogivanni, and Sujit Banerjee, 64 Reactor Shutdown Experience Compiled by J. W. Cletcher, 67 Operating U.S. Power Reactors Compiled by E. G. Silver; RECENT DEVELOPMENTS: 85 General Administrative Activities Compiled by E. G. Silver, 94 Reports, Standards, and Safety Guides by D. S. Queener, 100 Status of Power-Reactor Projects Undergoing Licensing Review Compiled by E. G. Silver, 103 Proposed Rule Changes as of Sept. 30, 1987; ANNOUNCEMENTS: 5 Northwestern University Short Course on Radiation Safety, 28 International Approach to Nuclear Safety (After Three-Mile Island and Chernobyl), 57 RPI Short Course on Modern Developments in Boiling Heat Transfer and Two-Phase Flow, 107 20th DOE/NRC Nuclear Air Cleaning Conference, 110 Third International Topical Meeting on Nuclear Power Plant Thermal Hydraulics and Operations, 108 The Authors, 111 Indexes to Nuclear Safety, Volume 28.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗