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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 163 records · Page 9

FAIR Data and Interpretable AI Framework for Architectured Metamaterials

Our interdisciplinary effort successfully generated FAIR (Findable, Accessible, Interoperable, and Reusable) benchmark datasets for mechanical metamaterials while introducing a novel Artificial Intelligence (AI) framework known as Learning Refined Compositional Rules (LRCR). This framework was specifically designed to bridge the gap across varying computational length scales and extract the underlying physical mechanisms that connect a material's structural geometry to its bulk acoustic properties. Historically, the discovery of such structured materials relied heavily on human intuition or opaque, black-box optimization algorithms that were difficult to generalize. By combining interpretable machine learning techniques with rigorous experimental validation, this project established clear, generalizable design guidelines for tuning wave dispersion and controlling vibrations. Ultimately, the public availability of these structured datasets and algorithms will significantly reduce computational costs and accelerate the design of advanced multi-functional acoustic devices, offering broad societal impacts across fields like aerospace engineering, telecommunications, and biomedical implant design.

36 MATERIALS SCIENCE↗

Coulombic friction in metamaterials to dissipate mechanical energy

Product designs from a wide range of industries such as aerospace, automotive, biomedical, and others can benefit from new metamaterials for mechanical energy dissipation. In this study, we explore a novel new class of metamaterials with unit cells that absorb energy via sliding Coulombic friction. Remarkably, even materials such as metals and ceramics, which typically have no intrinsic reversible energy dissipation, can be architected to provide dissipation akin to elastomers. The concept is demonstrated at different scales (centimeter to micrometer), with different materials (metal and polymer), and in different operating environments (high and low temperatures), all showing substantial dissipative improvements over conventional non-contacting lattice unit cells. Further, as with other ‘programmable’ metamaterials, the degree of Coulombic absorption can be tailored for a given application. Additionally, an analytic expression is derived to allow rapid first-order optimization. This new class of Coulombic friction energy absorbers can apply broadly to many industrial sectors such as transportation (e.g. monolithic shock absorbers), biomedical (e.g. prosthetics), athletic equipment (e.g. skis, bicycles, etc.), defense (e.g. vibration tolerant structures), and energy (e.g. survivable electrical grid components).

36 MATERIALS SCIENCE↗

Structural properties of optically clear bacterial cellulose produced by Komagataeibacter hansenii using arabitol

Here, bacterial cellulose (BC) exhibits beneficial properties for use in biomedical applications but is limited by its lack of tunable transparency capabilities. To overcome this deficiency, a novel method to synthesize transparent BC materials using an alternative carbon source, namely arabitol, was developed. Characterization of the BC pellicles was performed for yield, transparency, surface morphology, and molecular assembly. Transparent BC was produced using mixtures of glucose and arabitol. Zero percent arabitol pellicles exhibited 25% light transmittance, which increased with increasing arabitol concentration through to 75% light transmittance. While transparency increased, overall BC yield was maintained indicating that the altered transparency may be induced on a micro-scale rather than a macro-scale. Significant differences in fiber diameter and the presence of aromatic signatures were observed. Overall, this research outlines methods for producing BC with tunable optical transparency, while also bringing new insight to insoluble components of exopolymers produced by Komagataeibacter hansenii.

59 BASIC BIOLOGICAL SCIENCES↗

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

3D-Printed Membranes with a Zwitterionic Hydrogel Coating for More Robust Oil–Water Separation

Three-dimensional (3D)-printed membranes via stereolithography (SLA) are promising in oil–water separation, which is the key in the purification of industrial oily wastewater. To achieve gravity-driven oil–water separation, the membrane material needs to be simultaneously hydrophilic/oleophobic. However, most of the state-of-the-art materials for SLA do not meet the requirement. While water-adsorbing hydrogel is simultaneously hydrophilic/oleophobic and there have been reports on 3D printing of hydrogels in biomedical applications, the hydrogel is too soft for membrane application. Here, we report a simple approach to tackle the issue: a hydrogel coating on SLA-based plastic membranes. The coating is fabricated, using [2-(methacryloyloxy) ethyl] dimethyl-(3-sulfopropyl) ammonium hydroxide as the zwitterionic monomer and acrylamide as the comonomer, via in situ polymerization on SLA-based plastic membranes. The contact angle tests and Fourier transform infrared spectrum show that such a membrane readily adsorbs water and becomes simultaneously hydrophilic/oleophobic. The oil–water separation tests indicate that the water-adsorbed membrane is highly efficient in gravity-driven oil–water separation in 31 repeating cycles. Our results indicate the great potential of 3D-printed membranes in oil–water separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Surface localized magnetism in transition metal doped alumina

Alumina is a structural ceramic that finds many uses in a broad range of applications. It is widely employed in the aerospace and biomedical sectors due to its stability at high temperatures and in harsh chemical environments. Here, we show that magnetism can be induced at alumina surfaces by doping with 3d transition metals. We analyze the electronic structure, spin magnetic moments, and spin density of α-Al 2 O 3 as a function of both dopant species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) and depth using first principles calculations. Our results show that all dopants, with the exception of Sc, produce magnetic moments that are concentrated to the surface of alumina with varying degrees of delocalization. It is seen that all of the dopants are at least meta-stable on the surface and must overcome an energy barrier of 0.19–1.14 eV in order to diffuse from the surface into the bulk. As a result of judiciously doping with select 3$\textit{d}$ transition metals the surface of alumina can be made magnetic. This could lead to novel applications in data storage, catalysis, and biomedical engineering through an added surface functionality.

36 MATERIALS SCIENCE↗

In Situ TEM Study of Radiation Resistance of Metallic Glass–Metal Core–Shell Nanocubes

Radiation damage can cause significantly more surface damage in metallic nanostructures than bulk materials. Structural changes from displacement damage compromise the performance of nanostructures in radiation environments such as nuclear reactors and outer space, or used in radiation therapy for biomedical treatments. As such, it is important to develop strategies to prevent this from occurring if nanostructures are to be incorporated into these applications. In this work, in situ transmission electron microscope ion irradiation was used to investigate whether a metallic glass (MG) coating mitigates sputtering and morphological changes in metallic nanostructures. Dislocation-free Au nanocubes and Au nanocubes coated with a Ni–B MG were bombarded with 2.8 MeV Au 4+ ions. The formation of internal defects in bare Au nanocubes was observed at a fluence of 7.5 × 10 11 ions/cm 2 (0.008 dpa), and morphological changes such as surface roughening, rounding of corners, and formation of nanofilaments began at 4 × 10 12 ions/cm 2 (0.04 dpa). In contrast, the Ni–B MG-coated Au nanocubes (Au@NiB) showed minimal morphological changes at a fluence of 1.9 × 10 13 ions/cm 2 (0.2 dpa). Finally, the MG coating maintains its amorphous nature under all irradiation conditions investigated.

36 MATERIALS SCIENCE↗

3D printing of High Precision Radiation Filters for next generation Cosmic Background (CMB) studies (Final Report)

The terahertz (THz) spectral range is the part of the electromagnetic spectrum between 0.1–10 THz or 0.03–3 mm wavelength. For a long period, the terahertz band was relatively unexplored due to the unavailability of cost-effective and powerful sources. Due to the evolution of these devices in the mid-1980s, however, terahertz radiation has attracted much more attention. Since this part of the spectrum is between the infrared (IR) and microwave frequency ranges, the development of waveguides, filters, polarizers, lenses, and other optical components. Since terahertz waves to penetrate most dielectric materials offers the possibility of many applications. Since terahertz radiation can pass through organic tissue without causing damage, and it can be safely applied for biomedical applications. Radio astronomy and wireless communication are also fields with great interest in this spectral range. For example, terahertz waves could be used to detect cold bodies and debris in space or to increase data transmission using the larger bandwidth of the terahertz band.

79 ASTRONOMY AND ASTROPHYSICS↗

Unconventional Photoconversion from In‐Plane 2D Heterostructures of 2D Transition Metal Carbides/Semiconductors

2D transition metal carbides/nitrides (MXenes) are thought of promising photothermal materials due to their broadband localized surface plasma resonance (LSPR) and attractive electromagnetic interference (EMI) properties. However, the weak oxidation resistance and unclear photothermal mechanism of MXenes impede their photothermal modulations. Herein, the in‐plane 2D Ti 3 C 2 /TiO 2 heterostructures are fabricated by partial oxidation and an unconventional photothermal effect under near infrared irradiation, even if the oxidation compromises the EMI and LSPR capacities, is demonstrated. Such performance is ascribed to the faster transfer of photoexcited electrons across the seamless in‐plane Ti 3 C 2 /TiO 2 heterointerface than the reported out‐of‐plane one, and the 1–2 orders of magnitude faster relaxation processes of electrons than the ground bleaching in the Original MXene. These experimental results are well‐supported by theoretical calculations. The conceptual advances broaden the fundamental understanding of the photoconversion of MXenes, which would be extended into a variety of applications, such as biomedical therapy, photosynthesis, and photovoltaics.

Energy & Fuels↗

Physicochemical properties of digital light processing 3D-Printed alumina and mullite ceramics

Alumina ceramics fabricated using conventional techniques such as uniaxial pressing or injection molding are popular due to their low density, excellent insulation, and mechanical properties. However, these methods often limit the fabrication of complex geometries with high dimensional accuracy due to tooling constraints and limited design freedom. To overcome these limitations, this study employed Digital Light Processing (DLP) additive manufacturing (AM), which enables the production of precise structures. In addition, the optimization of sintering parameters to enhance the densification and performance of alumina and mullite ceramics was investigated, with a specific focus on how varying sintering temperatures and hold times affect part shrinkage, geometric accuracy, and material integrity. Flexural strength of both alumina and mullite specimens was clearly influenced by the way the layers was stacked. When layers were arranged across the direction of the applied load (Z = 4; XZ), the strength was higher than when they were stacked along the same direction as the load (Z = 3; XY). Weibull analysis based on these results showed high modulus values across all samples, indicating good reliability in the flexural strength measurements. This reliability, combined with the clear influence of sintering parameters, highlights how processing conditions effect the material properties and mechanical performance of parts produced through DLP additive manufacturing. In conclusion, these findings open new avenues for ceramic AM across various applications, enhancing the potential for innovation in fields such as aerospace, biomedical engineering, and energy.

36 MATERIALS SCIENCE↗

Advanced Design and 3D Printing Strategies With Alginate‐Nanoclay Nanocomposites: From Microstructure to Bioprinting

Nanocomposites made from alginate and nanoclay are extensively applied for diverse biomedical applications. However, the lack of a clear understanding of the interactions between alginate and nanoclay makes it difficult to rationally design the nanocomposites for different material extrusion-based 3D bioprinting strategies. Here, a combined analytical model is proposed to accurately predict the interaction mechanisms between alginate and nanoclay through small-angle neutron scattering. These mechanisms are summarized into a phase diagram that can guide the design of alginate-nanoclay nanocomposites for different bioprinting applications. The rheological properties of various nanocomposites are measured to validate the proposed interaction mechanisms at the macroscale. Accordingly, three representative extrusion-based bioprinting strategies are linked with the nanocomposite design and applied to freeform fabricate complex structures. In conclusion, a roadmap is summarized to bridge the gap between biomaterial design and bioprinting processes, enabling the rapid and rational selection of biomaterial formula based on available 3D printing methods, and vice versa.

36 MATERIALS SCIENCE↗

A Route to Design Novel Functional Peptides by Applying a Denoising Diffusional Model to mRNA Display Libraries

In vitro directed evolution techniques, such as mRNA display, enable peptide ligand discovery and optimization. However, physical libraries that rely on a genetic code can only search a small fraction of sequence space due to inherent biases in the genetic code and experimental limitations. To address this challenge, denoising diffusion implicit models (DDIMs) are applied to generate novel peptide ligands against B‐cell lymphoma extra‐large (Bcl‐x L ), a key cancer target. Starting with high‐throughput sequencing data from previous selections, a DDIM is trained to produce novel sequences with high affinity binding. Experimental validation confirms that most generated sequences are functionally equivalent to the original library members for Bcl‐x L binding and demonstrated comparable binding kinetics and affinity relative to the wildtype and nearest original neighbors. Importantly, this approach generated rare sequences not easily accessible via mutation and directed evolution. These results indicate that DDIMs can complement and expand directed evolution data, efficiently exploring underrepresented regions of sequence space. This approach provides a broadly applicable framework for accelerating ligand discovery and optimizing molecular properties across diverse targets.

Qi, Pearl [Mork Family Department of Chemical Engi↗

Bioresorbable Primary Battery Anodes Built on Core–Double-Shell Zinc Microparticle Networks

Bioresorbable implantable electronics require power sources that are also bioresorbable with controllable electrical output and lifetime. In this paper, we report a bioresorbable zinc primary battery anode filament based on a zinc microparticle (MP) network coated with chitosan and Al 2 O 3 double shells. When discharged in 0.9% NaCl saline, a Zn MP filament with a 0.17 × 2 mm 2 cross-sectional area exhibited a stable voltage output of 0.55 V at a current of 0.01 mA. Covered by chitosan and Al 2 O 3 double shells, the zinc MP filament exhibited a directional dissolution behavior with a tunable lifetime approximately linear to its length. A stable 200 h discharging time was achieved with a 15 mm Zn MP filament. The maximum output power was found to be 12 μW at 0.03 mA for one filament. The linearity relationship between the current output and the filament cross-sectional area suggested a facile strategy to raise the power output at constant discharging voltage. The filaments could also be connected in series and in parallel to boost its overall voltage and current output, demonstrating their excellent integration capability. Furthermore, this work presents a promising pathway toward bioresorbable transient batteries with controllable lifetime and power output, demonstrating a great potential for powering transient implantable biomedical devices.

25 ENERGY STORAGE↗

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.

36 MATERIALS SCIENCE↗

Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications

High-entropy alloys (HEAs) have attracted great attention for many biomedical applications. However, the nature of interatomic interactions in this class of complex multicomponent alloys is not fully understood. We report, for the first time, the results of theoretical modeling for porosity in a large biocompatible HEA TiNbTaZrMo using an atomistic supercell of 1024 atoms that provides new insights and understanding. Our results demonstrated the deficiency of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with available experimental data to reduce Young's modulus. We utilized the novel concepts of the total bond order density (TBOD) and partial bond order density (PBOD) via ab initio quantum mechanical calculations as an effective theoretical means to chart a road map for the rational design of complex multicomponent HEAs for biomedical applications.

36 MATERIALS SCIENCE↗