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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Core-shell metallic alloy nanopillars-in-dielectric hybrid metamaterials with magneto-plasmonic coupling

Combining plasmonic and magnetic properties, namely magneto-plasmonic coupling, inspires great research interest and the search for magneto-plasmonic nanostructure becomes considerably critical. In this work, we designed a nanopillar-in-matrix structure with core–shell alloyed nanopillars for both BaTiO 3 (BTO)-Au 0.5 Co 0.5 (AuCo) and BTO-Au 0.25 Cu 0.25 Co 0.25 Ni 0.25 (AuCuCoNi) hybrid systems, i.e., ferromagnetic alloy cores (e.g., Co or CoNi) with plasmonic shells (e.g., Au or Au/Cu). These core–shell alloy nanopillars are uniformly embedded into a dielectric BTO matrix to form a vertically aligned nanocomposite (VAN) structure. Both hybrid systems present excellent epitaxial quality and interesting multi-functionality, e.g., high magnetic anisotropy, magneto-optical coupling response, tailorable plasmonic resonance wavelength, tunable hyperbolic properties and strong optical anisotropy. These alloyed nanopillars-in-matrix designs provide enormous potential for complex hybrid material designs with multi-functionality and demonstrate strong interface enabled magneto-plasmonic coupling along with plasmonic and magnetic performance.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and computational methods exist, each has limitations in resolving nanoscale structures. Core-level spectroscopies, such as X-ray absorption (XAS) or electron energy-loss spectroscopies (EELS), have been used to determine the local bonding environment and structure of materials. Recently, machine learning (ML) methods have been applied to extract structural and bonding information from XAS/EELS data. However, frameworks relying solely on a single data stream, defined as characterization data derived from a single element using one technique, are often insufficient because multiple local environments can yield similar spectral features, making it challenging to differentiate between competing structural hypotheses. Here, in this work, we address this challenge by integrating multimodal ab initio simulations, experimental data acquisition, and ML techniques for structure characterization. Our goal is to determine local structures and properties using EELS and XAS data from multiple elements and edges. To showcase our approach, we use various lithium nickel manganese cobalt (NMC) oxide compounds which are used for lithium ion batteries, including those with oxygen vacancies and antisite defects, as the sample material system. We successfully inferred local element content, ranging from lithium to transition metals, with quantitative agreement with experimental data. Beyond local element inference, we find that ML model based on multimodal spectroscopic data is able to determine whether local defects such as oxygen vacancy and antisites are present, a task which is impossible for single mode spectra or other experimental techniques. Furthermore, our framework is able to provide physical interpretability, bridging spectroscopy with the local atomic and electronic structures.

battery↗
DOE OSTI2025

Minimal implicit-solvent coarse-grained simulation of Pluronic block copolymers with ionic liquids

Pluronic block copolymers, composed of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in a triblock structure (PEO–PPO–PEO), are well known for their amphiphilic character and ability to self‐assemble into micelles in aqueous solution. The addition of ionic liquids (ILs) can further modulate the core–shell structures of these copolymers, influencing their stability, critical micellization temperature, and size. However, fully atomistic simulations often become prohibitively expensive due to the size and complexity of these systems. In this work, coarse‐grained simulations using a minimal implicit‐solvent model were performed to examine how two classes of ILs, namely, 1‐alkyl‐3‐methylimidazolium ([C n C 1 im]) and 1‐alkyl‐3‐methylpyrrolidinium ([C n C 1 pyrr]), change the micellization of Pluronic block copolymers in aqueous solution. The effects of IL concentration and alkyl group length were investigated, and the model greatly improved the efficiency of simulating large‐scale micelle systems. Furthermore, the numerical simulations are qualitatively compared with experimental investigations. Our results show that adding ILs expands the micelle core by embedding IL tails among the PPO blocks, thereby increasing overall micelle size. Less polar ILs generally induce more pronounced micellar growth. However, the effect of IL tail length on conformation and micellar packing is non‐monotonic. Up to moderate chain lengths (around C8–C10), the IL tails can extend sufficiently to increase local separation within the micelle; at longer tail lengths, enhanced hydrophobic clustering and steric hindrance cause the tails to bend or fold, capping further expansion. In addition, although block copolymer chains tend to pack more closely in the presence of longer‐tailed ILs, the random coil size of an individual polymer chain does not necessarily shrink. Meanwhile, these insights provide a deeper understanding of how Pluronic/IL systems interact, informing applications in drug delivery, cosmetics, food, and environmental engineering. Finally, our minimal implicit‐solvent model can be applied to larger systems and longer timescales, substantially reducing computational cost while reproducing key structural trends observed experimentally.

Atomistic simulations↗
DOE OSTI2022

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

We report dynamical restructuring effects in free-standing Au 0.75 Pd 0.25 nanoparticles occurring in gaseous environments at elevated temperatures. The freshly prepared sample was found to have a core–shell structure with a Pd-rich phase on the surface. The evolution of sample composition and morphology under exposure to 1 bar of pure gases, namely O 2 , H 2 , air, CO, and CO 2 , at different temperatures was studied using in situ scanning transmission electron microscopy (STEM) and energy-dispersive X-ray spectroscopy (EDS). We observed sharper facets on the surface of the particles under O 2 or air at 400 °C. Small islands of Pd were present on the surface, although some Pd was redistributed inside the bulk when the temperature was increased under O 2 . Subtle changes in surface roughness were noted when O 2 was substituted with H 2 at 400 °C, an observation correlated to density functional theory (DFT) calculations. The particles lost clean surface facets when CO was introduced at room temperature and at 200 °C. No substantial changes could be observed after exposure to CO 2 at 250 °C. The adsorption of CO molecules on the surface modifies the surface of the particles and decreases the facet prevalence. Furthermore, these in situ observations show how gases can induce subtle modification of the surface of nanocatalysts, potentially impacting their chemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Continued Verification of MOOSE Structural Mechanics Tools for Modeling Core Bowing Phenomena in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Operando NRIXS and XAFS Investigation of Segregation Phenomena in Fe-Cu and Fe-Ag Nanoparticle Catalysts during CO 2 Electroreduction

Operando nuclear resonant inelastic X-ray scattering (NRIXS) and X-ray absorption fine-structure spectroscopy (XAFS) measurements were used to gain insight into the structure and surface composition of FeCu and FeAg nanoparticles (NPs) during the electrochemical CO 2 reduction (CO 2 RR) and to extract correlations with their catalytic activity and selectivity. The formation of a core–shell structure during CO 2 RR for FeAg NPs was inferred from the analysis of the operando NRIXS data (phonon density of states, PDOS) and XAFS measurements. Electrochemical analysis of the FeAg NPs revealed a faradaic selectivity of 36 % for CO in 0.1 M KHCO 3 at -1.1 V vs. RHE, similar to that of pure Ag NPs. In contrast, a predominant selectivity towards H 2 evolution is obtained in the case of the FeCu NPs, analogous to the results obtained for pure Fe NPs, although small Cu NPs have also been shown to favor H 2 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Fragment-based drug nanoaggregation reveals drivers of self-assembly

Drug nanoaggregates are particles that can deleteriously cause false positive results during drug screening efforts, but alternatively, they may be used to improve pharmacokinetics when developed for drug delivery purposes. The structural features of molecules that drive nanoaggregate formation remain elusive, however, and the prediction of intracellular aggregation and rational design of nanoaggregate-based carriers are still challenging. We investigate nanoaggregate self-assembly mechanisms using small molecule fragments to identify the critical molecular forces that contribute to self-assembly. We find that aromatic groups and hydrogen bond acceptors/donors are essential for nanoaggregate formation, suggesting that both π-π stacking and hydrogen bonding are drivers of nanoaggregation. We apply structure-assembly-relationship analysis to the drug sorafenib and discover that nanoaggregate formation can be predicted entirely using drug fragment substructures. We also find that drug nanoaggregates are stabilized in an amorphous core-shell structure. These findings demonstrate that rational design can address intracellular aggregation and pharmacologic/delivery challenges in conventional and fragment-based drug development processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Internal structure of the San Jacinto fault zone at the Ramona Reservation, north of Anza, California, from dense array seismic data

SUMMARY We image the internal structure of the San Jacinto fault zone (SJFZ) near Anza, California, with seismic data recorded by two dense arrays (RA and RR) from ∼42 000 local and ∼180 teleseismic events occurring between 2012 and 2017. The RA linear array has short aperture (∼470 m long with 12 strong motion sensors) and recorded for the entire analysed time window, whereas the RR is a large three-component nodal array (97 geophones across a ∼2.4 km × 1.4 km area) that operated for about a month in September–October 2016. The SJFZ at the site contains three near-parallel surface traces F1, F2 and F3 from SW to NE that have accommodated several Mw > 6 earthquakes in the past 15 000 yr. Waveform changes in the fault normal direction indicate structural discontinuities that are consistent with the three fault surface traces. Relative slowness from local events and delay time analysis of teleseismic arrivals in the fault normal direction suggest a slower SW side than the NE with a core damage zone between F1 and F2. This core damage zone causes ∼0.05 s delay at stations RR26–31 in the teleseismic P arrivals compared with the SW-most station, and generates both P- and S-type fault zone trapped waves. Inversion of S trapped waves indicates the core damaged structure is ∼100 m wide, ∼4 km deep with a Q value of ∼20 and 40 per cent S-wave velocity reduction compared with bounding rocks. Fault zone head waves observed at stations SW of F3 indicate a local bimaterial interface that separates the locally faster NE block from the broad damage zone in the SW at shallow depth and merges with a deep interface that separates the regionally faster NE block from rocks to the SW with slower velocities at greater depth. The multiscale structural components observed at the site are related to the geological and earthquake rupture history at the site, and provide important information on the preferred NW propagation of earthquake ruptures on the San Jacinto fault.

Geochemistry & Geophysics↗
DOE OSTI2021

Templated Mesoporous Silica Outer Shell for Controlled Silver Release of a Magnetically Recoverable and Reusable Nanocomposite for Water Disinfection

Here, we encapsulated Fe 3 O 4 @SiO 2 @Ag (MS-Ag), a bifunctional magnetic silver core–shell structure, with an outer mesoporous silica (mS) shell to form an Fe 3 O 4 @SiO 2 @ 2 Ag@mSiO 2 (MS-Ag-mS) nanocomposite using a cationic CTAB (cetyltrimethylammonium bromide) micelle templating strategy. The mS shell acts as protection to slow down the oxidation and detachment of the AgNPs and incorporates channels to control the release of antimicrobial Ag + ions. Results of TEM, STEM, HRSEM, EDS, BET, and FTIR showed the successful formation of the mS shells on MS-Ag aggregates 50–400 nm in size with highly uniform pores ~4 nm in diameter that were separated by silica walls ~2 nm thick. Additionally, the mS shell thickness was tuned to demonstrate controlled Ag + release; an increase in shell thickness resulted in an increased path length required for Ag + ions to travel out of the shell, reducing MS-Ag-mS’ ability to inhibit E. coli growth as illustrated by the inhibition zone results. Through a shaking test, the MS-Ag-mS nanocomposite was shown to eradicate 99.99+% of a suspension of E. coli at 1 × 10 6 CFU/mL with a silver release of less than 0.1 ppb, well under the EPA recommendation of 0.1 ppm. This high biocidal efficiency with minimal silver leach is ascribed to the nanocomposite’s mS shell surface characteristics, including having hydroxyl groups and possessing a high degree of structural periodicity at the nanoscale or “smoothness” that encourages association with bacteria and retains high Ag + concentration on its surface and in its close proximity. Furthermore, the nanocomposite demonstrated consistent antimicrobial performance and silver release levels over multiple repeated uses (after being recovered magnetically because of the oxidation-resistant silica-coated magnetic Fe 3 O 4 core). It also proved effective at killing all microbes from Long Island Sound surface water. The described MS-Ag-mS nanocomposite is highly synergistic, easy to prepare, and readily recoverable and reusable and offers structural tunability affecting the bioavailability of Ag + , making it excellent for water disinfection that will find wide applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

An electron-bifurcating “plug” to a protein nanowire in tungsten-dependent aldehyde detoxification

Members of the tungsten-containing oxidoreductase (WOR) family, which contain a tungstopyranopterin (Tuco) cofactor, are typically either monomeric (WorL) or heterodimeric (WorLS). These enzymes oxidize aldehydes to the corresponding acids while reducing the redox protein ferredoxin. They have been structurally characterized mainly using WORs from hyperthermophilic archaea. The WORs of some bacteria contain three additional subunits of the BfuABC family and these chimeric WorABCSL enzymes catalyze an electron-bifurcating reaction in which aldehyde oxidation is coupled to the simultaneous reduction of ferredoxin and nicotinamide adenine dinucleotide. In human gut microbes, electron bifurcation by WorABSL is proposed to enable the detoxification of aldehydes generated from cooked foods and in the tungstocentric production of beneficial short chain fatty acids from lactate, potentially impacting health. Herein we present the high-resolution cryogenic electron microscopy (cryo-EM) structure of the WorABCSL purified from the bacteriumAcetomicrobium mobile.The structure reveals a surprising 1:3 stoichiometry between WorABC and WorSL, with the WorSL units forming a nanowire-like architecture leading from three Tuco-containing catalytic sites in WorL via strings of multiple iron-sulfur clusters in WorS to a single bifurcating WorABC core. Our structure uncovers a distinct domain arrangement that links three Tuco-dependent aldehyde oxidation sites with the bifurcation process and potentially facilitates environmental aldehyde oxidation.

Science & Technology - Other Topics↗
DOE OSTI2023

Fabrication of engineered dopant profiles in Er/Lu:YAG transparent laser ceramics via additive manufacturing

Transparent ceramic Er:YAG laser rods were fabricated via the direct ink write (DIW) method with engineered doping profiles featuring an Er-doped core with endcaps and core-clad structures. Laser rods up to 11 cm in length were produced which required development of a scalable process. To achieve this, multiple improvements were implemented, including printing the rods horizontally on a substrate, rather than vertically, eliminating the need for an external support structure and using a sacrificial drying layer to mitigate warping and defects. Highly transparent rods were achieved with optical scatter levels as low as 0.5%/cm (at 543 nm). A small refractive index difference of 5.7 ppm was measured at the interface between the Er-doped core and the Lu-doped endcaps and cladding. These results demonstrate DIW as a straightforward method for making good optical quality laser rods with engineered doping profiles to improve laser performance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Progressive growth of the solid–electrolyte interphase towards the Si anode interior causes capacity fading

The solid–electrolyte interphase (SEI), a layer formed on the electrode surface, is essential for electrochemical reactions in batteries and critically governs the battery stability. Active materials, especially those with extremely high energy density, such as silicon (Si), often inevitably undergo a large volume swing upon ion insertion and extraction, raising a critical question as to how the SEI interactively responds to and evolves with the material and consequently controls the cycling stability of the battery. Here, by integrating sensitive elemental tomography, an advanced algorithm and cryogenic scanning transmission electron microscopy, we unveil, in three dimensions, a correlated structural and chemical evolution of Si and SEI. Furthermore, corroborated with a chemomechanical model, we demonstrate progressive electrolyte permeation and SEI growth along the percolation channel of the nanovoids due to vacancy injection and condensation during the delithiation process. Consequently, the Si–SEI spatial configuration evolves from the classic ‘core–shell’ structure in the first few cycles to a ‘plum-pudding’ structure following extended cycling, featuring the engulfing of Si domains by the SEI, which leads to the disruption of electron conduction pathways and formation of dead Si, contributing to capacity loss. The spatially coupled interactive evolution model of SEI and active materials, in principle, applies to a broad class of high-capacity electrode materials, leading to a critical insight for remedying the fading of high-capacity electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Candidate Core Designs for the Transformational Challenge Reactor

Early cycle activities under the Transformational Challenge Reactor (TCR) program focused on analyzing and maturing four reactor core design concepts: two fast-spectrum systems and two thermal-spectrum systems. A rapid, iterative approach has been implemented through which designs can be modified and analyzed and subcomponents can be manufactured in parallel over time frames of weeks rather than months or years. To meet key program initiatives (e.g., timeline, material use), several constraints—including fissile material availability (less than 250 kg of HALEU), component availabilities, materials compatibility, and additive manufacturing capabilities—were factored into the design effort, yielding small (less than one cubic meter in volume) cores with near-term viability. The fast-spectrum designs did not meet the fissile material constraint, so the thermal-spectrum systems became the primary design focus. Since significant progress has been made on advanced moderator materials (YH x ) under the TCR program, gas-cooled thermal-spectrum systems using less than 250 kg of HALEU that occupy less than 1 m 3 are now feasible. The designs for two of these systems have been evolved and matured. In both thermal-spectrum design concepts, bidirectional coolant flow is used. Coolant flows down through YH x moderator elements and is reversed in a bottom manifold and core support structure, and then flows up though or around the fuel elements. The main difference between the two thermal-spectrum design concepts is the fuel elements—one uses traditional UO 2 ceramic fuel, and the other uses UN-bearing TRISO fuel particles embedded inside a SiC matrix. Finally, core neutronics and thermal performance for these systems are assessed and summarized herein.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Entanglement structures in quantum field theories: Negativity cores and bound entanglement in the vacuum

Here, the many-body entanglement between two finite (size-d) disjoint vacuum regions of noninteracting lattice scalar field theory in one spatial dimension, i.e., a (d A × d B ) mixed Gaussian continuous variable system, is locally transformed into a tensor-product core of (1 A × 1 B ) mixed entangled pairs. Accessible entanglement within these core pairs exhibits an exponential hierarchy and as such identifies the structure of dominant region modes from which vacuum entanglement could be extracted into a spatially separated pair of quantum detectors. Beyond the core, the remaining modes of the halo are determined to be AB separable in isolation, as well as separable from the core. However, state preparation protocols that distribute entanglement in the form of (1 A × 1 B ) mixed core pairs are found to require additional entanglement in the halo that is obscured by classical correlations. This inaccessible (bound) halo entanglement is found to mirror the accessible entanglement, but with a step behavior as the continuum is approached. It remains possible that alternate initialization protocols that do not utilize the exponential hierarchy of core-pair entanglement may require less inaccessible entanglement. Entanglement consolidation is expected to persist in higher dimensions and may aid classical and quantum simulations of asymptotically free gauge field theories, such as quantum chromodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bulk nanocrystalline Al alloys with hierarchical reinforcement structures via grain boundary segregation and complexion formation

Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals often requires non-equilibrium processing routes, which typically limit the specimen size and require large energy budgets. In this study, multiple dopant elements in ternary Al alloys are deliberately selected to enable segregation to the grain boundary region and promote the formation of amorphous complexions. Three different fully dense bulk nanocrystalline Al alloys (Al-Mg-Y, Al-Fe-Y, and Al-Ni-Y) with small grain sizes were successfully fabricated using a simple powder metallurgy approach, with full densification connected directly to the onset of amorphous complexion formation. All the compositions demonstrate densities above 99% with grain sizes <60 nm following consolidation via hot pressing at 585 °C. The very fine grain structure results in excellent mechanical properties, as evidenced by nanoindentation hardness values in the range of 2.2-2.8 GPa. Detailed microstructural characterization verifies the segregation of all dopant species to grain boundaries as well as the formation of amorphous complexions, which suggests their influential role in aiding effective consolidation and endowing thermal stability in the alloys. Moreover, nanorods with a core-shell structure are also observed at the grain boundaries, which likely contribute to the stabilization of the grain structure while also strengthening the materials. Lastly, intermetallic particles with sizes of hundreds of nanometers form in all systems. As a whole, the results presented here demonstrate a general alloy design strategy of segregation and boundary evolution pathway that enables the fabrication of multiple nanocrystalline Al alloys with hierarchical microstructures and improved performance.

36 MATERIALS SCIENCE↗