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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Applications of the modified Hulthén-Kohn method for bound and scattering states

We adapt the Hulthén–Kohn method suggested by Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled channel systems. We explore the convergence of phase shifts and wave functions as well as the location of S-matrix poles which enables obtaining both resonance and bound state parameters. We find that employing a harmonic oscillator basis, together with an interaction smoothing scheme introduced by Gyarmati et al. [Nucl. Phys. A 326, 119 (1979)], and adopting approximate bound-state solutions for the short-range components of basis wave functions lead to good convergence even with restricted oscillator quanta accessible for modern no-core shell model codes. The adapted Efros method will facilitate ab initio many-body nuclear structure applications.

Nuclear reactions↗
DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗
DOE OSTI2026

Quantum Monte Carlo calculation of 𝛿 NS in 10 C using an effective field theory approach

Here, we compute radiative corrections to the superallowed 𝛽 decay of 10 C in an effective field theory approach using nuclear matrix elements obtained from quantum Monte Carlo calculations. These corrections are an important ingredient in the extraction of the Cabibbo-Kobayashi-Masakawa quark mixing matrix element 𝑉 𝑢⁢𝑑 , and the role of this work is to illuminate the uncertainties arising from nuclear structure. Our results provide good agreement with both the traditional extraction of 𝑉 𝑢⁢𝑑 , as well as with a more recent evaluation performed using the no-core shell model and a dispersion formalism. The dominant uncertainty in this approach is the presence of two unknown low-energy constants that enter into the relevant nuclear matrix elements. Future determinations of these low-energy constants—either from QCD or modeling them with two nucleon amplitudes—would improve the precision of the extraction in this formalism.

beta decay↗
DOE OSTI2024

Ab initio investigation of the Li 7 ( p , e + e - ) Be 8 process and the X17 boson

Observations of anomalies in the electron-positron angular correlations in high-energy decays in 4 He, 8 Be, and 12 C have been reported recently by the ATOMKI collaboration. These could be explained by the creation and subsequent decay of a new boson with a mass of ≈ 17MeV. Theoretical understanding of pair creation in the proton capture reactions used in these experiments is important for the interpretation of the anomalies. We apply the ab initio no-core shell model with continuum (NCSMC) to the proton capture on 7 Li. The NCSMC describes both bound and unbound states in light nuclei in a unified way with chiral two- and three-nucleon interactions as the only input. We investigate the structure of 8 Be, the p+ 7 Li elastic scattering, the 7 Li(p,y)⁢ 8 Be cross section, and the internal pair creation 7 Li ⁢(p,e + ⁢e - ) 8 Be. Here we discuss the impact of a proper treatment of the initial scattering state on the electron-positron angular correlation spectrum and compare our results to available ATOMKI data sets. Finally, we calculate 7 Li ⁢(p,X)⁢ 8 Be cross sections for several proposed models of the hypothetical X17 particle.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Single rhenium atoms on nanomagnetite: Probing the recharge process that controls the fate of rhenium in the environment

Understanding the redox transitions that control rhenium geochemistry is central to paleoredox and geochronology studies, as well as predicting the fate of chemically similar hazardous oxyanions in the environment such as pertechnetate. However, detailed mechanistic information regarding rhenium redox transitions in anoxic systems is scarce. Here, we performed a comprehensive laboratory study of rhenium redox transitions on variably oxidized magnetite nanoparticle surfaces. Through high-end spectroscopic and microscopic tools, we propose an abiotic transition pathway in which aqueous iron(II) ions in the presence of pure or preoxidized magnetite serve as an electron source to reduce rhenium(VII) to individual rhenium(IV) atoms or small polynuclear species on nanoparticle surfaces. Notably, iron(II) ions recharged preoxidized magnetite nanoparticles exhibit a maghemite core and a magnetite shell, challenging the traditional core-shell magnetite-maghemite model. This study provides a fundamental understanding of redox processes governing rhenium fate and transport in the environment and enables an improved basis for predicting its speciation in geochemical systems.

Science & Technology - Other Topics↗
DOE OSTI2025

Significantly enhanced near-field coupling via tip engineering

The ability to significantly enhance near-field coupling between light and matter at the nanoscale is crucial for advancing the fields of nanophotonics and nanopolariotonics. However, conventional probes face challenges in achieving optimal light–matter interaction. In this study, we propose a novel, to the best of our knowledge, simulation-based strategy that leverages tip engineering to dramatically amplify the scattering field through tailored double-layer geometries. By employing a core-shell structure with a thin shell layer optimized for specific dielectric permittivity and effective polarizability, we demonstrate a near-field enhancement of up to 10 times compared to conventional probes. Our findings highlight exciting new possibilities for optimizing near-field interactions through probe designs with customized resonances, paving the way for substantially improved nano-optical sensing, imaging, and detection.

Shiravi, H.↗
DOE OSTI2024

Modification of CO2/H2O Selectivity of Polymer Through Graphene Coating for Carbon Capture Materials

A harmful issue that needs attention and solution is the rising carbon dioxide (CO2) in our atmosphere. Carbon dioxide in our atmosphere is at an all time high and has continuously increased since the industrial revolution. It has increased tremendously going from 315 parts per million (ppm) in the 1960s up to 419.3 ppm in 2023 as shown in Figure 1. Moreover, CO2 emissions have increased from 11 billion tons/year in the 1960s to 38.6 billion tons/year in 2023. The increase in CO2 found in our atmosphere has a number of detrimental effects such as increase in global temperatures and an increase in the ocean’s acidity. Human activities are greatly involved in the cause of CO2 emissions. At Lawrence Livermore National Lab (LLNL) the Microencapsulated CO2 sorbents (MECS) division has been doing research and investigating formulations for their microcapsules. MECS are core-shell microcapsules consisted of a highly permeable polymer shell and a fluid (sodium carbonate solution) that reacts and absorbs carbon dioxide. An example of the microcapsules are shown in Figure 2. Equation 1 shows the chemical reaction of the fluid (sodium carbonate) contained in the polymer shell that acts as the carbon dioxide sorbent and becomes sodium bicarbonate. The LLNL MECS team is in the process of scaling up their microcapsules for potential applications in “carbon capture from flue gas streams generated by fossil fuel combustion in industrial plants and operations, carbon capture in breweries and soft drink manufacture, carbon capture directly from indoor air to improve its quality”. The microcapsule’s possibility for commercial applications was discovered in 2017.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solar Spectrum Conversion for an Algae Bioreactor (CRADA Final Report)

This project focused on developing advanced optical coatings to improve solar energy utilization. The research aimed to create lanthanide-doped upconversion nanoparticles (UCNPs) capable of capturing unused near-infrared (NIR) light from the sun and converting it into visible light (blue and red photons) that can be used for photosynthesis. The primary goal was to identify, synthesize, and integrate highly efficient UCNPs into a transparent thin-film device. Through a comprehensive workflow involving computer simulations, high-throughput robotic synthesis, and detailed optical characterization, the project successfully developed a high-performance material. The key technical achievement was the creation of a core-shell UCNP (NaYF₄:20%Yb³⁺, 2%Er³⁺ coated with a 10 nm NaYF₄ shell) that demonstrated a quantum yield of 3.2% for converting 980 nm NIR light into visible light. Transparent thin films fabricated from these nanoparticles showed excellent optical properties, confirming their potential for practical applications. This research adds to the scientific understanding of energy transfer in lanthanide materials and demonstrates a technically effective method for creating efficient light-converting coatings. The primary benefit to the public lies in the potential for these coatings to enhance the efficiency of solar-driven processes, such as boosting the growth of algae in photobioreactors for biofuel production.

14 SOLAR ENERGY↗
DOE OSTI2025

Effect of Preparation Conditions of Fe@SiO2 Catalyst on Its Structure Using High-Pressure Activity Studies in a 3D-Printed SS Microreactor

Fischer–Tropsch synthesis (FTS) in a 3D-printed stainless steel (SS) microchannel microreactor was investigated using Fe@SiO2 catalysts. The catalysts were prepared by two different techniques: one pot (OP) and autoclave (AC). The mesoporous structure of the two catalysts, Fe@SiO2 (OP) and Fe@SiO2 (AC), ensured a large contact area between the reactants and the catalyst. They were characterized by N2 physisorption, H2 temperature-programmed reduction (H2-TPR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron microscopy (XPS), and thermogravimetric analysis–differential scanning calorimetry (TGA-DSC) techniques. The AC catalyst had a clear core–shell structure and showed a much greater surface area than that prepared by the OP method. The activities of the catalysts in terms of FTS were studied in the 200–350 °C temperature range at 20-bar pressure with a H2/CO molar ratio of 2:1. The Fe@SiO2 (AC) catalyst showed higher selectivity and higher CO conversion to olefins than Fe@SiO2 (OP). Stability studies of both catalysts were carried out for 30 h at 320 °C at 20 bar with a feed gas molar ratio of 2:1. The Fe@SiO2 (AC) catalyst showed higher stability and yielded consistent CO conversion compared to the Fe@SiO2 (OP) catalyst.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Glancing Angle Deposition in Gas Sensing: Bridging Morphological Innovations and Sensor Performances

Glancing Angle Deposition (GLAD) has emerged as a versatile and powerful nanofabrication technique for developing next-generation gas sensors by enabling precise control over nanostructure geometry, porosity, and material composition. Through dynamic substrate tilting and rotation, GLAD facilitates the fabrication of highly porous, anisotropic nanostructures, such as aligned, tilted, zigzag, helical, and multilayered nanorods, with tunable surface area and diffusion pathways optimized for gas detection. This review provides a comprehensive synthesis of recent advances in GLAD-based gas sensor design, focusing on how structural engineering and material integration converge to enhance sensor performance. Key materials strategies include the construction of heterojunctions and core–shell architectures, controlled doping, and nanoparticle decoration using noble metals or metal oxides to amplify charge transfer, catalytic activity, and redox responsiveness. GLAD-fabricated nanostructures have been effectively deployed across multiple gas sensing modalities, including resistive, capacitive, piezoelectric, and optical platforms, where their high aspect ratios, tailored porosity, and defect-rich surfaces facilitate enhanced gas adsorption kinetics and efficient signal transduction. These devices exhibit high sensitivity and selectivity toward a range of analytes, including NO2, CO, H2S, and volatile organic compounds (VOCs), with detection limits often reaching the parts-per-billion level. Emerging innovations, such as photo-assisted sensing and integration with artificial intelligence for data analysis and pattern recognition, further extend the capabilities of GLAD-based systems for multifunctional, real-time, and adaptive sensing. Finally, current challenges and future research directions are discussed, emphasizing the promise of GLAD as a scalable platform for next-generation gas sensing technologies.

Chemistry↗
DOE OSTI2024

Advances in Electrospun Poly(ε-caprolactone)-Based Nanofibrous Scaffolds for Tissue Engineering

Tissue engineering has great potential for the restoration of damaged tissue due to injury or disease. During tissue development, scaffolds provide structural support for cell growth. To grow healthy tissue, the principal components of such scaffolds must be biocompatible and nontoxic. Poly(ε-caprolactone) (PCL) is a biopolymer that has been used as a key component of composite scaffolds for tissue engineering applications due to its mechanical strength and biodegradability. However, PCL alone can have low cell adherence and wettability. Blends of biomaterials can be incorporated to achieve synergistic scaffold properties for tissue engineering. Electrospun PCL-based scaffolds consist of single or blended-composition nanofibers and nanofibers with multi-layered internal architectures (i.e., core-shell nanofibers or multi-layered nanofibers). Nanofiber diameter, composition, and mechanical properties, biocompatibility, and drug-loading capacity are among the tunable properties of electrospun PCL-based scaffolds. Scaffold properties including wettability, mechanical strength, and biocompatibility have been further enhanced with scaffold layering, surface modification, and coating techniques. In this article, we review nanofibrous electrospun PCL-based scaffold fabrication and the applications of PCL-based scaffolds in tissue engineering as reported in the recent literature.

Polymer Science↗
DOE OSTI2025

NeuralMie (v1.0): an aerosol optics emulator

The direct interactions of atmospheric aerosols with radiation significantly impact the Earth's climate and weather and are important to represent accurately in simulations of the atmosphere. This work introduces two contributions to enable a more accurate representation of aerosol optics in atmosphere models: (1) NeuralMie, a neural network Mie scattering emulator that can directly compute the bulk optical properties of a diverse range of aerosol populations and is appropriate for use in atmosphere simulations where aerosol optical properties are parameterized, and (2) TAMie, a fast Python-based Mie scattering code based on the Toon and Ackerman (1981) Mie scattering algorithm that can represent both homogeneous and coated particles. TAMie achieves speed and accuracy comparable to established Fortran Mie codes and is used to produce training data for NeuralMie. NeuralMie is highly flexible and can be used for a wide range of particle types, wavelengths, and mixing assumptions. It can represent core-shell scattering and, by directly estimating bulk optical properties, is more efficient than existing Mie code and Mie code emulators while incurring negligible error compared to existing aerosol optics parameterization schemes (0.08 % mean absolute percentage error).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Coaxial Direct Ink Writing of Cholesteric Liquid Crystal Elastomers in 3D Architectures

Abstract Cholesteric liquid crystal elastomers (CLCEs) hold great promise for mechanochromic applications in anti‐counterfeiting, smart textiles, and soft robotics, thanks to the structural color and elasticity. While CLCEs are printed via direct ink writing (DIW) to fabricate free‐standing films, complex 3D structures are not fabricated due to the opposing rheological properties necessary for cholesteric alignment and multilayer stacking. Here, 3D CLCE structures are realized by utilizing coaxial DIW to print a CLC ink within a silicone ink. By tailoring the ink compositions, and thus, the rheological properties, the cholesteric phase rapidly forms without an annealing step, while the silicone shell provides encapsulation and support to the CLCE core, allowing for layer‐by‐layer printing of self‐supported 3D structures. As a demonstration, free‐standing bistable thin‐shell domes are printed. Color changes due to compressive and tensile stresses can be witnessed from the top and bottom of the inverted domes, respectively. When the domes are arranged in an array and inverted, they can snap back to their base state by uniaxial stretching, thereby functioning as mechanical sensors with memory. The additive manufacturing platform enables the rapid fabrication of 3D mechanochromic sensors thereby expanding the realm of potential applications for CLCEs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Discerning structure sensitivity of Ni-core Pd-shell nanoparticles for enhanced nitrite reduction

Denitrification using Pd-based catalysts converts N-oxyanions into harmless products. However, the metal cost and scarcity are barriers to application. In this work, we synthesize water-suspended, structure-controlled Ni-core/Pd-shell nanoparticles (Ni@Pd NPs) that show Pd-catalyzed nitrite (NO 2 − ) reduction catalysis promoted by Ni. The NPs immobilized on Al 2 O 3 (0.47 wt % Pd and 0.74 wt % Ni) have higher NH 4 + selectivity and higher catalytic activity than wet-impregnated Pd/Al 2 O 3 (1.0 wt % Pd), i.e., 315.4 vs. 132.1 Lg surface Pd −1 min −1 . X-ray photoelectron spectroscopy (XPS) and CO-diffuse reflectance infrared Fourier transform spectroscopy (CO-DRIFTS) analyses show that Ni increases Pd electron density, which is proposed to lower the bond dissociation energy barrier for nitric oxide surface intermediate. Low-coordinated Pd atoms correlate to high activity and low NH 4 + selectivity. Using CatCost software, we estimate Ni@Pd/Al 2 O 3 to have a ∼40% lower manufacturing cost compared to wet-impregnated Pd/Al 2 O 3 . This rationally designed catalyst illustrates how nickel promotes Pd catalysis and how Pd usage can be lowered for denitrification and other hydrogenation reactions.

CO-DRIFTS↗
DOE OSTI2024

Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles

Functionalization and volatilization are competing reactions during the oxidation of carbonaceous materials and are important processes in many different areas of science and technology. Here, we present a combined ambient pressure X-ray photoelectron spectroscopy (APXPS) and grazing incidence X-ray scattering (GIXS) investigation of the oxidation of oleic acid ligands surrounding NaYF 4 nanoparticles (NPs) deposited onto SiO x /Si substrates. While APXPS monitors the evolution of the oxidation products, GIXS provides insight into the morphology of the ligands and particles before and after the oxidation. Our investigation shows that the oxidation of the oleic acid ligands proceeds at O 2 partial pressures of below 1 mbar in the presence of X-rays, with the oxidation eventually reaching a steady state in which mainly CH x and –COOH functional groups are observed. The scattering data reveal that the oxidation and volatilization reaction proceeds preferentially on the side of the particle facing the gas phase, leading to the formation of a chemically and morphologically asymmetric ligand layer. This comprehensive picture of the oxidation process could be obtained only by combining the X-ray scattering and APXPS data. The investigation presented here lays the foundation for further studies of the stability of NP layers in the presence of reactive trace gases and ionizing radiation and for other nanoscale systems where chemical and morphological changes happen simultaneously and cannot be understood in isolation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Direct Observation of Phase Change Accommodating Hydrogen Uptake in Bimetallic Nanoparticles

Hydrogen holds great promise as a cleaner alternative to fossil fuels, but its efficient and affordable storage remains a significant challenge. Bimetallic systems, such as Pd and Ni, present a promising option for storing hydrogen. In this study, using the combination of different cutting-edge X-ray and electron techniques, we observed the transformations of Pd–Ni nanoparticles, which initially consist of a NiO-rich shell surrounding a Pd-rich core but undergo a major transformation when they interact with hydrogen. During hydrogen exposure, the Pd core breaks into smaller pockets, dramatically increasing its surface area and enhancing the hydrogen storage capacity, especially in nanoparticles with lower Pd content. The findings provide a deep understanding of the morphological changes at the atomic level during hydrogen storage and contribute to designing cost-effective hydrogen storage using multimetallic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Magnetic Nanoparticle Extraction of Lithium from Produced Waters - CRADA 483 (Final Report)

The demand for lithium in the energy production industry is expected to increase sharply, development of simple and cost-effective techniques for lithium production and recovery from various lithium sources is essential. In this project, core/shell magnetic nanoparticles were successfully designed to selectively extract lithium from aqueous lithium sources as an extension of Pacific Northwest National Laboratory’s magnetic nanofluid extraction technology. The core/shell magnetic nanoparticles are composed of manganese oxide-based lithium ion sieve shells, which allow selective lithium uptake from brines with multiple coexisting ions, over iron oxide cores, which can respond to external magnetic fields for effective recovery and reuse of adsorbents from a liquid. The synthesized lithium ion-sieves and core/shell magnetic nanoparticles were characterized using several techniques to reveal their crystallinity and morphology. The lithium uptake properties of the lithium ion-sieves and core/shell magnetic nanoparticles were evaluated in terms of lithium adsorption capacity, removal percentage, selectivity, and cycling performance in simulated and natural brines. Magnetic properties of the core/shell magnetic nanoparticles were tested by measuring magnetic saturation, and magnetic response of colloidal solutions containing the core/shell magnetic nanoparticles was tested with permanent magnets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗