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

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At least 55 records · Page 3

Dynamic Metal–Support Interaction Dictates Cu Nanoparticle Sintering on Al 2 O 3 Surfaces

Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model based on the Perdew–Burke–Ernzerhof approximation of density functional theory for Cu nanoparticles on three Al 2 O 3 surfaces (γ-Al 2 O 3 (100), γ-Al 2 O 3 (110), and α-Al 2 O 3 (0001)). Using DP-accelerated simulations, we reveal that the nanoparticle size-mobility relationship strongly depends on the supporting surface. The diffusion of nanoparticles on the two γ-Al 2 O 3 surfaces is almost independent of the size of the nanoparticle, while the diffusion on α-Al 2 O 3 (0001) decreases rapidly with increasing size. Interestingly, nanoparticles with fewer than 55 atoms diffuse several times faster on α-Al 2 O 3 (0001) than on γ-Al 2 O 3 (100) at 800 K while expected to be more sluggish based on their larger binding energy at 0 K. The diffusion on α-Al 2 O 3 (0001) is facilitated by dynamic metal–support interaction (MSI), where Al atoms move out of the surface plane to optimize contact with the nanoparticle and relax back to the plane as the nanoparticle moves away. In contrast, the MSI on γ-Al 2 O 3 (100) and on γ-Al 2 O 3 (110) is dominated by more stable and directional Cu–O bonds, consistent with the limited diffusion observed on these surfaces. Our extended MD simulations provide insight into the sintering processes, showing that the dispersity of the nanoparticles strongly influences the coalescence driven by nanoparticle diffusion. We observed that the coalescence of Cu 13 nanoparticles on α-Al 2 O 3 (0001) can occur in a short time (10 ns) at 800 K even with an initial internanoparticle distance increased to 3 nm, while the coalescence on the two γ-Al 2 O 3 surfaces are inhibited significantly by increasing the initial internanoparticle distance. These findings demonstrate that the dynamics of the supporting surface is crucial to understanding the sintering mechanism and offer guidance for designing sinter-resistant catalysts by engineering the support morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient screening of rare large pit anomalies on polished surfaces using a minimalist sampling scheme

Lawrence Livermore National Laboratory (LLNL) has made significant strides in generating clean energy through its inertial confinement fusion (ICF) experiments. These experiments rely on high-density carbon (HDC) coated shells to encapsulate the fusion fuel. The success of these experiments is heavily dependent on the surface quality of these shells, as even minor imperfections, such as deep pits, can negatively impact fusion yield. Ensuring the required smoothness involves an extensive surface-finishing process that spans approximately 20 stages, making it both time-intensive and resource-demanding. A critical challenge in this process is the need for high-resolution scans to detect rare deep pits, which can be costly and impractical if performed on every shell. This highlights the necessity of developing more efficient scanning methods to optimize time and cost without compromising accuracy. To address these challenges, we introduce a novel approach that employs the multivariate Dvoretzky–Kiefer–Wolfowitz (DKW) inequality to provide a probabilistic upper bound on the error in estimating pit distribution characteristics via a Kernel Density Estimator (KDE). This error bound enables efficient and reliable estimation of pit distribution characteristics at a specified statistical confidence level using a minimal number of surface scans. The integrated DKW-KDE approach was validated through surface-finishing experiments across two batches of HDC-coated shells, demonstrating consistent and robust performance across multiple stages of the surface-finishing experiments. The validation studies suggest that the integrated DKW-KDE approach achieves comparable accuracy in estimating the risk of deleterious large pits with six scans, thus conserving time and resources. Further evaluations show that performance remains consistent across batches and over multiple polishing stages. In conclusion, based on these findings, one can leverage the minimal-scan insights to strategically improve the bottleneck inspection process, thus enhancing the productivity and quality of shell polishing and similar challenging manufacturing processes.

Inertial confinement fusion↗

Signatures of Selection for Resistance/Tolerance to Perkinsus olseni in Grooved Carpet Shell Clam ( Ruditapes decussatus ) Using a Population Genomics Approach

ABSTRACT The grooved carpet shell clam ( Ruditapes decussatus ) is a bivalve of high commercial value distributed throughout the European coast. Its production has suffered a decline caused by different factors, especially by the parasite Perkinsus olsenii . Improving production of R . decussatus requires genomic resources to ascertain the genetic factors underlying resistance/tolerance to P. olseni i . In this study, the first reference genome of R . decussatus was assembled through long‐ and short‐read sequencing (1677 contigs; 1.386 Mb) and further scaffolded at chromosome level with Hi‐C (19 superscaffolds; 95.4% of assembly). Repetitive elements were identified (32%) and masked for annotation of 38,276 coding‐ and 13,056 non‐coding genes. This genome was used as a reference to develop a 2bRAD‐Seq 13,438 SNP panel for a genomic screening on six shellfish beds distributed across the Atlantic Ocean and Mediterranean Sea. Beds were selected by perkinsosis prevalence and the infection level was individually evaluated in all the samples. Genetic diversity was significantly higher in the Mediterranean than in the Atlantic region. The main genetic breakage was detected between those regions (F ST = 0.224), being the Mediterranean more heterogeneous than the Atlantic. Several loci under divergent selection (394 outliers; 261 genomic windows) were detected across shellfish beds. Samples were also inspected to detect signals of selection for resistance/tolerance to P. olseni i by using infection‐level and population‐genomics approaches, and 90 common divergent outliers for resistance/tolerance to perkinsosis were identified and used for gene mining. Candidate genes and markers identified provide invaluable information for controlling perkinsosis and for improving production of the grooved carpet shell clam.

Sambade, Inés M. [Department of Zoology, Genetics ↗

Search for long-lived particles decaying to e± μ∓ ν

Long-lived particles decaying to e±μ∓ν, with masses between 7 and 50GeV/c 2 and lifetimes between 2 and 50 ps, are searched for by looking at displaced vertices containing electrons and muons of opposite charges. The search is performed using 5.4 fb -1 of p p collisions collected with the LHCb detector at a centre-of-mass energy of $\sqrt{s}$=13TeV. Three mechanisms of production of long-lived particles are considered: the direct pair production from quark interactions, the pair production from the decay of a Standard-Model-like Higgs boson with a mass of 125GeV/c 2 , and the charged current production from an on-shell W boson with an additional lepton. No evidence of these long-lived states is obtained and upper limits on the production cross-section times branching fraction are set on the different production modes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Growth of metal nanoparticles in hydrocarbon atmosphere of arc discharge

A direct current (DC) arc discharge is a widely used method for large-scale production of metal nanoparticles, core–shell particles, and carbon nanotubes. Here, the growth of iron nanoparticles is explored in a modified DC arc discharge. Iron particles are produced by the evaporation of an anode, made from low-carbon steel. Methane admixture into argon gas serves as a carbon source. Electron microscopy and elemental analysis suggest that methane and/or products of its decomposition adhere to iron clusters forming a carbon shell, which inhibits iron particle growth until its full encapsulation, at which point the iron core growth is ceased. Experimental observations are explained using an aerosol growth model. The results demonstrate the path to manipulate metal particle size in a hydrocarbon arc environment.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Enabling thermal energy storage in structural cementitious composites with a novel phase change material microcapsule featuring an inorganic shell and a bio-inspired silica coating

Phase change material (PCM) microcapsules offer a promising approach for integrating PCM into building materials for efficient thermal energy storage. Here, this study presents the development of a novel PCM microcapsule specifically designed for incorporation into cementitious materials. The microcapsule consists of a low-cost PCM core derived from vegetable oil by-products and a durable inorganic shell made from cenosphere, a hollow fly ash generated from coal burning power plants. A novel process is developed to apply a silica coating to these cenosphere-based PCM microcapsules (CPCM), resulting in bioinspired-silica-coated CPCM microcapsules (BCPCM). This coating process draws inspiration from marine microorganism-based silica production and utilizes low-cost sodium silicate as a precursor, enabling eco-friendly and cost-effective manufacturing at ambient temperature and mild pH conditions. The morphology, chemical stability, and thermal properties of the BCPCM along with its thermo-mechanical performance in cementitious composites were comprehensively analyzed. Experimental results demonstrate successful silica deposition on BCPCM, leading to enhanced latent heat properties of the produced BCPCM. With the silica coating, BCPCM exhibits a 50 °C delay in thermal decomposition compared to CPCM, enhancing fire resistance and preventing premature PCM leakage of the microcapsule. The bioinspired silica coating effectively restores over 10% of the strength loss for each percent increase in CPCM incorporated into the mortar. The thermal performance experiments reveal that increasing the BCPCM content reduces temperature peaks and rates of temperature increase, indicating an improved capacity for thermal energy storage. This new PCM microcapsule provides a cost-effective solution to integrate thermal energy storage to cementitious material, as evidenced that over 30% of aggregates (in volume) can be replaced by the microcapsule without a drastic loss of strength.

25 ENERGY STORAGE↗

Thermal stress reduces carbonate production of benthic foraminifera and changes the material properties of their shells

Abstract In shallow marine environments, benthic foraminifera are important foundation species and carbonate producers. Understanding their response to future climate is often drawn from their acclimation potential in short laboratory experiments, thereby limiting our understanding of migration, species replacement, and adaptive potential. To overcome this challenge, we examine two species of benthic foraminifera from a thermally polluted field site mimicking future warming. This site and a control station cover 13–36°C causing both warm and cold stress to the local species. Computer Tomography reveals that under heat stress, even with acclimation, Lachlanella significantly reduced its shell volume. In contrast, Pararotalia calcariformata did not reduce its shell volume but reduced the relative amount of calcite with respect to shell volume and changed its reproduction cycle from twice to once per year. Raman spectroscopy indicates that thermal conditions alter the chemical composition of the calcite shells of both species. Calcification during thermal stress creates alterations in the crystal structure that are unexpectedly more prominent under cold stress than warm stress indicating warming might positively affect the shell's protective function. Supported by previous laboratory experiments and observations from the geological record, our results provide new perspective to the effect of warming on benthic foraminifera.

Titelboim, Danna↗

Spectrum of end of the world branes in holographic BCFTs

We study overlaps between two regularized boundary states in conformal field theories. Regularized boundary states are dual to end of the world branes in an AdS black hole via the AdS/BCFT. Thus they can be regarded as microstates of a single sided black hole. Owing to the open-closed duality, such an overlap between two different regularized boundary states is exponentially suppressed as $\langle$ψ a |ψ b $\rangle$~e -O (h$^{(min)}_{ab}$) , where h$^{(min)}_{ab}$ is the lowest energy of open strings which connect two different boundaries a and b. Our gravity dual analysis leads to h$^{(min)}_{ab}$ = c/24 for a pure AdS 3 gravity. This shows that a holographic boundary state is a random vector among all left-right symmetric states, whose number is given by a square root of the number of all black hole microstates. We also perform a similar computation in higher dimensions, and find that h$^{(min)}_{ab}$ depends on the tensions of the branes. In our analysis of holographic boundary states, the off diagonal elements of the inner products can be computed directly from on-shell gravity actions, as opposed to earlier calculations of inner products of microstates in two dimensional gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Enhanced Methanol Synthesis from CO 2 Hydrogenation Achieved by Tuning the Cu–ZnO Interaction in ZnO/Cu 2 O Nanocube Catalysts Supported on ZrO 2 and SiO 2

The nature of the Cu–Zn interaction and especially the role of Zn in Cu/ZnO catalysts used for methanol synthesis from CO 2 hydrogenation are still debated. Migration of Zn onto the Cu surface during reaction results in a Cu–ZnO interface, which is crucial for the catalytic activity. However, whether a Cu–Zn alloy or a Cu–ZnO structure is formed and the transformation of this interface under working conditions demand further investigation. Here, ZnO/Cu 2 O core–shell cubic nanoparticles with various ZnO shell thicknesses, supported on SiO 2 or ZrO 2 were prepared to create an intimate contact between Cu and ZnO. The evolution of the catalyst’s structure and composition during and after the CO 2 hydrogenation reaction were investigated by means of operando spectroscopy, diffraction, and ex situ microscopy methods. The Zn loading has a direct effect on the oxidation state of Zn, which, in turn, affects the catalytic performance. High Zn loadings, resulting in a stable ZnO catalyst shell, lead to increased methanol production when compared to Zn-free particles. Low Zn loadings, in contrast, leading to the presence of metallic Zn species during reaction, showed no significant improvement over the bare Cu particles. Therefore, our work highlights that there is a minimum content of Zn (or optimum ZnO shell thickness) needed to activate the Cu catalyst. Furthermore, in order to minimize catalyst deactivation, the Zn species must be present as ZnO x and not metallic Zn or Cu–Zn alloy, which is undesirably formed during the reaction when the precatalyst ZnO overlayer is too thin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing the Effect of Electrode Thermodynamics on Reaction Heterogeneity in Thick Battery Electrodes

Thick electrodes present a viable strategy for enhancing energy density and reducing manufacturing costs of lithium-ion batteries. However, reaction heterogeneity during cycling compromises their rate capability and cycle life. While this nonuniformity is commonly attributed to sluggish charge transport, it is demonstrated here that the thermodynamic properties of the electrode material play an equally critical role. Through combined X-ray fluorescence microscopy and absorption near-edge structure spectroscopy, reaction distributions in LiFePO 4 (LFP) and LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC) thick electrodes with matched porosity and tortuosity are compared. LFP electrodes develop pronounced depth-oriented state-of-charge (SOC) gradients that worsen with increasing discharge rates, whereas NMC maintains much more uniform SOC distributions under such conditions. This difference originates from their distinct SOC dependence of equilibrium potentials and is quantifiable through a dimensionless “reaction uniformity” number. Intriguingly, LFP thick electrodes also exhibit lateral SOC variations that strengthen during slow discharge. In conclusion, the enhanced reaction uniformity in NMC correlates with better active material utilization and slower capacity fade than LFP, highlighting electrode thermodynamics as a key design consideration for thick electrodes.

36 MATERIALS SCIENCE↗

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetic nanostructures and composites for millimeter wave absorption

A product includes a nanostructure having a core and a shell. The core has a coercive field of at least 3 kOe and the shell has a saturation magnetization of at least 50 emu per gram. A product includes a nanostructure having a core and a shell. The shell has a coercive field of at least 3 kOe and the core has a saturation magnetization of at least 50 emu per gram. A method includes forming core/shell nanostructures and forming millimeter wave absorbers including the core/shell nanostructures and a support structure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

No evidence of a reduction in the dipole polarisability at shell closures

Photoabsorption reactions have a long and productive history as probes of the response of nuclei to electromagnetic fields. In recent years, there has been a suggestion that the dipole polarisability may be reduced at shell closures, potentially due to the reduced level density. In the current paper, more recent photoabsorption strengths are reanalysed including nuclei on closed proton shells to search for a similar reduction. The previously reported reduction is not reproduced. We conclude that the previously observed reduction may be due to incomplete evaluations of the photoabsorption due to missing cross section contributions and experimental artefacts. More experimental data are necessary to draw a firm conclusion about whether shell effects persist into high excitation energies, especially data which can obviate any systematic effects and look at relative photoabsorption strengths between nuclei.

Giant dipole response↗

Microstructural heterogeneity of the buffer layer of TRISO nuclear fuel particles

Tristructural isotropic (TRISO) nuclear fuel particles contain a layered spherical shell designed to retain fission products; however, failure occurs in rare cases—commonly initiated in the porous pyrocarbon buffer layer. Achieving a comprehensive understanding of the buffer-initiated failure mechanisms requires detailed characterization of the buffer porosity and its heterogeneous distribution across multiple length scales. Here we performed FIB-SEM tomography across the buffer layer thickness (~100 µm) to produce 3D reconstructions of the buffer microstructure with 50 nm spatial resolution. We found an average overall porosity of ~14%, which does not solely account for the low density of the buffer (50% of the theoretical density). Additionally, the local porosity and its fluctuation increase from the kernel interface towards the inner pyrocarbon (IPyC) layer, which we attribute to the chemical vapor deposition process conditions during the TRISO particle fabrication. Detailed characterization of the porous microstructure—including analysis of the pore size, distribution, shape, and orientation—provides insight into the process-structure-property-performance relations of TRISO nuclear fuel particles and will inform multiscale models designed to predict the failure of TRISO particles under irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Higgs bosons off the shell

The CMS Collaboration finds evidence for the contribution from off-shell Higgs bosons to the production of events with two Z bosons. Finally, this provides a measurement of the Higgs boson’s width.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluation of Electrical Resistivity Tomography to Monitor the Transport of Past Releases Beneath Tank Farms

Underground storage tanks at the Hanford Site, in southeastern Washington State, hold radioactive waste generated from four decades of plutonium production. The 149 single-shell tanks and the 28 double-shell tanks have all exceeded their initial design life of approximately 25 years. At least 67 tanks are assumed to have leaked in the past, resulting in radioactive releases into the vadose zone. Gamma ray logging within dry monitoring wells is currently the primary method for tracking the migration of leaked tank waste through the vadose zone. While this approach provides an accurate assessment of radioactive contamination, that information is only provided near (within ~1m) the borehole, leaving most of the vadose zone unmonitored, particularly the important region directly beneath the tank. This report describes a numerical study that investigates the feasibility and performance of time-lapse 3D electrical resistivity tomography (ERT) for long-term monitoring of a hypothetical tank waste location and migration through the vadose zone. ERT is a method of remotely imaging the bulk electrical conductivity (EC) of the subsurface, which is significantly impacted by the presence of conductive solid and liquid tank waste. The release of liquid tank wastes increases subsurface fluid conductivity and saturation over time, creating a target to use time-lapse ERT for long-term monitoring. Although the presence of metallic infrastructure can cause ERT interference, recent advancements in ERT data processing enable the deleterious effects of buried metallic infrastructure (e.g. pipes, wellbore casings, tanks) to be removed to better determine the liquid tank waste migration over time. Three hypothetical realistic scenarios were simulated in the ERT evaluation. The first two scenarios assume the same leak amount and rate (i.e., between 1/1/1951 and 12/31/1951 at the rate of 347 m 3 per year) but different leaky tanks. Scenario 1 assumes leaks under tank B-102, which is located on the edge of the B-tank farm and surrounded by a few metallic infrastructure including cased pipes/wells/tanks. Scenario 2 assumes leaks under tank B-108, which is located near the center of the B-tank farm and surrounded by larger amount of metallic infrastructure than B-102. Scenario 3 assumes the same metallic infrastructure as B-102, with a more recent contaminant leak that was simulated to have occurred between 1/1/2018 and 12/31/2023 at a rate of 1.89 m 3 per year. The leak time in Scenarios 1 and 2 corresponds to a historical overfill event in 1951 and Scenario 3 corresponds to a recent found tank leak in 2019. In each scenario, a “true” bulk EC model vs. time reflecting contaminant migration was generated. ERT data was simulated from these “true” bulk EC models and a time-lapse ERT inversion produced “imaged” bulk EC vs. time. Three electrode configurations in two, four and eight boreholes surrounding the leak tank were used in the ERT simulations in each scenario. These borehole configurations were considered logistically feasible and cost-effective for monitoring. The hypothetical ERT boreholes are assumed to have non-metallic casing. By comparing the “imaged” bulk EC with the “true” bulk EC, it was demonstrated that the three configurations of wells used (two, four, and eight wells) were able to successfully monitor the migration of tank leaks through the vadose zone, with bulk EC resolution increasing with the number of down borehole ERT arrays for all scenarios. Therefore, the use of eight boreholes to perform ERT monitoring beneath the tanks provided the best spatiotemporal information.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Challenges and Opportunities of Fe-based Core-Shell Catalysts for Fischer-Tropsch Synthesis

Here, Fe-based catalysts are an active, selective, and low-cost option for tuning Fischer-Tropsch synthesis (FTS) selectivity toward desirable light olefins. By encapsulating Fe within ZSM-5, the resultant core-shell catalysts have the potential to control the product distribution via secondary reactions that occur over the acid sites of the zeolite shell. In this paper, Fe is encapsulated within ZSM-5 via the seed-directed growth technique and characterized with a suite of analytical techniques including Mössbauer spectroscopy and X-ray absorption fine structure (XAFS). Characterization of the core-shell catalysts indicates that some of the Fe-based active phase is destabilized during seed-directed growth, demonstrating the challenges associated with encapsulating an Fe-based active phase within zeolites. However, comparing FTS performance of the core-shell catalyst with the Fe-based control synthesized via incipient wetness impregnation demonstrates improved selectivity toward the desired C 2 -C 4 olefins and C 5+ hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrochemical cofactor recycling of bacterial microcompartments

Bacterial microcompartments (BMCs) are prokaryotic organelles that consist of a protein shell which sequesters metabolic reactions in its interior. While most of the substrates and products are relatively small and can permeate the shell, many of the encapsulated enzymes require cofactors that must be regenerated inside. We have analyzed the occurrence of an enzyme previously assigned as a cobalamin (vitamin B 12 ) reductase and, curiously, found it in many unrelated BMC types that do not employ B 12 cofactors. We propose Nicotinamide adenine dinucleotide (NAD+) regeneration as the function of this enzyme and name it Metabolosome Nicotinamide Adenine Dinucleotide Hydrogen (NADH) dehydrogenase (MNdh). Its partner shell protein BMC-T SE (tandem domain BMC shell protein of the single layer type for electron transfer) assists in passing the generated electrons to the outside. We support this hypothesis with bioinformatic analysis, functional assays, Electron Paramagnetic Resonance spectroscopy, protein voltammetry, and structural modeling verified with X-ray footprinting. This finding represents a paradigm for the BMC field, identifying a new, widely occurring route for cofactor recycling and a new function for the shell as separating redox environments.

bacterial microcompartment↗