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At least 1,135 records · Page 63

Robust Solar Receivers Using MAX Phase Materials

This work was supported by the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy under the Solar Energy Technologies Office Award Number 35928. The objective of the proposed effort was to develop and optimize additive manufacturing technologies for low-cost fabrication of high-temperature receivers using MAX phase-based materials (Ti 3 SiC 2 and Ti 3 AlC 2 ). MAX phase materials are a group of ternary metal carbides and nitrides where M stands for an early transition metal element, A is a group 13–16 element, and X is C and/or N. In Phase 1, the binder jetting additive manufacturing process was used to synthesize and characterize the Ti 3 SiC 2 MAX phase material. The typical process involved first producing a TiC preform using binder jetting followed by infiltration of the preform with silicon melt to form Ti 3 SiC 2 in situ. The reaction-infiltrated samples showed formation of MAX phase in the sample core; however, the surface showed cracking. Various process conditions—cooling rates, hold times, Si proportion, etc.—were varied to minimize the surface cracking. The fabricated MAX phase core was characterized by microstructure analysis and evaluations of mechanical properties such as hardness and thermal shock. In Phase 2, the focus included fabrication of Ti 3 SiC 2 MAX phase materials by spark plasma sintering (SPS) and synthesis of Ti 3 AlC 2 MAX phase materials by the Al melt infiltration process. It is expected that Al infiltration will not cause sample cracking, since Al does not expand during solidification. In addition, other processing approaches were investigated to fabricate the MAX phase materials, such as SPS with a graphite bedding approach for producing short-length Ti 3 AlC 2 MAX phase tubes for demonstration of prototypical Concentrating Solar Power receiver tubes. Fabricated samples underwent thermo-mechanical testing to validate the materials for the solar receiver application at temperatures >1000°C. In Phase 3, the effort focused on the development and optimization of the Ti-Al-C MAX phase composite material using the Al melt infiltration approach. We started with optimization of precursor powders and making preform structures by either pressing them in a die or using the binder jetting additive manufacturing process followed by Al melt infiltration. In addition, we investigated the formation of preform structures by cold isostatic pressing followed by Al melt infiltration for making Ti-Al-C MAX phase composite. Thermo-mechanical characterizations, such as creep, strength, and thermal shock, were conducted to establish the structures’ performance.

36 MATERIALS SCIENCE↗

Model and remote-sensing-guided experimental design and hypothesis generation for monitoring snow-soil–plant interactions

In this study, we develop a machine-learning (ML)-enabled strategy for selecting hillslope-scale ecohydrological monitoring sites within snow-dominated mountainous watersheds, with a particular focus on snow-soil–plant interactions. Data layers rely on spatial data layers from both remote sensing and hydrological model simulations. Specifically, a Landsat-based foresummer drought sensitivity index is used to define the dependency of the annual peak plant productivity on the Palmer drought severity index in the early growing season. Hydrological simulations provide the spatiotemporal dynamics of near-surface soil moisture and snow depth. In this framework, a regression analysis identifies the key hydrological variables relevant to the spatial heterogeneity of drought sensitivity. We then apply unsupervised clustering to these key variables, using the Gaussian mixture model, to group hillslopes into several zones that have divergent relationships regarding soil moisture, snow dynamics, and drought sensitivity. Using the datasets collected in the East River Watershed (Crested Butte, Colorado, United States), results show that drought sensitivity is significantly correlated with model-derived soil moisture and snow-free timing over space and time. The relationship is, however, non-linear, such that the correlation decreases above a threshold elevation and in a heavy snow year due to large snowpacks, lateral flow, and soil storage limitations. Clustering is then able to define the zones that have high or low sensitivity to drought, as well as the mid-elevation regions where sensitivity is associated with the topographic aspect and net potential radiation. In addition, the algorithm identifies the most representative hillslopes with road/trail access within each zone for installing monitoring sites. Our method also aims to significantly increase the use of ML and model-simulation results to guide critical zone and watershed monitoring activities.

54 ENVIRONMENTAL SCIENCES↗

Synthesis and Characterization of Mesoporous Silica Nanoparticles Loaded with Pt Catalysts

Coating the catalyst with a nanoporous layer has been demonstrated to be an effective approach to improve catalyst stability. Herein, we systematically investigate two types of core-shell mesoporous silica nanoparticles with a platinum nanocatalyst using a variety of characterization methods. One of the mesoporous particles has a unique amine ring structure in the middle of a shell (Ring-mSiO 2 /Pt-5.0/SiO 2 ), and the other one has no ring structure (mSiO 2 /Pt-5.0/SiO 2 ). Brunauer–Emmett–Teller/Barrett–Joyner–Halenda (BET/BJH) presented a similar surface area for both particles, and the pore size was 2.4 nm. Ultra-Small-Angle X-ray Scattering (USAXS)/ Small-Angle X-ray Scattering (SAXS) showed the size of mSiO 2 /Pt-5.0/SiO 2 and Ring-mSiO 2 /Pt-5.0/SiO 2 were 420 nm and 272 nm, respectively. It also showed that the ring structure was 30 nm above the silica core. Using high-resolution Transmission Electron Microscopy (TEM), it was found that the platinum nanoparticles are loaded evenly on the surface of the silica. In situ SAXS heating experiments and Thermogravimetric Analysis (TGA) indicated that the mSiO 2 /Pt-5.0/SiO 2 were more stable during the high temperature, while the Ring-mSiO 2 /Pt-5.0/SiO 2 had more change in the particle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Evaluation of AI Models’ Performance for Three Geothermal Sites

Current artificial intelligence (AI) applications in geothermal exploration are tailored to specific geothermal sites, limiting their transferability and broader applicability. This study aims to develop a globally applicable and transferable geothermal AI model to empower the exploration of geothermal resources. This study presents a methodology for adopting geothermal AI that utilizes known indicators of geothermal areas, including mineral markers, land surface temperature (LST), and faults. The proposed methodology involves a comparative analysis of three distinct geothermal sites—Brady, Desert Peak, and Coso. The research plan includes self-testing to understand the unique characteristics of each site, followed by dependent and independent tests to assess cross-compatibility and model transferability. The results indicate that Desert Peak and Coso geothermal sites are cross-compatible due to their similar geothermal characteristics, allowing the AI model to be transferable between these sites. However, Brady is found to be incompatible with both Desert Peak and Coso. The geothermal AI model developed in this study demonstrates the potential for transferability and applicability to other geothermal sites with similar characteristics, enhancing the efficiency and effectiveness of geothermal resource exploration. This advancement in geothermal AI modeling can significantly contribute to the global expansion of geothermal energy, supporting sustainable energy goals.

Energy & Fuels↗

Electrode Erosion and Prefire Studies Towards Fusion Scale Pulsed Power

This study presents a comprehensive investigation of electrode erosion and discharge behavior in spark gap switches over long switching cycle lifetimes. Brass, copper–tungsten (CuW), and stainless steel electrodes are tested under controlled conditions to quantify material degradation, debris accumulation, and changes in breakdown voltage. High-resolution imaging and statistical analysis of spark channel locations and gap breakdown voltages reveal how surface evolution influences long-term performance and reliability. These results provide essential data for lifetime modeling and inform design strategies for pulsed power systems in emerging applications such as private sector fusion energy and large-scale facilities like Sandia’s Z Machine and proposed ZX upgrades, where high repetition reliability and predictable behavior are critical.

electrical breakdown↗

Development of mesopores in superfine grain graphite neutron-irradiated at high fluence

Microstructural changes induced by neutron irradiation of superfine grain graphite G347A (Tokai Carbon, Japan) were examined by nitrogen adsorption at 77K and by three microscopy techniques (SEM, TEM and FIB-SEM tomography). The specimens were irradiated at doses of up to 30 dpa, covering stages before and after the turnaround fluence at three temperatures (300, 450, 750 °C) of their irradiation envelope. The initial graphite densification at low fluences did not produce any detectable effect in the pore size range (<350 nm) measured by gas adsorption. However, graphite irradiated at high fluences, after turnaround, showed severe structural changes. At all three temperatures and high irradiation fluences, gas adsorption revealed significant increase of the volume of narrow mesopores (<5–20nm) and up to five times increase of BET surface area, both in linear relationship with the relative volume expansion. Analysis of microscopy images showed multiplication of fine macropores (>50 nm) at high irradiation fluences and more structural changes on multiple scales, from nanometers to microns. This work demonstrates the unique ability of gas adsorption techniques to analyze open pores with sizes between sub-nanometer and sub-micron in bulk nuclear graphite, with supporting microscopy results.

I. Contescu, Cristian↗

Contrasting characteristics of open- and closed-cellular stratocumulus cloud in the eastern North Atlantic

Abstract. Extensive regions of marine boundary layer cloud impact the radiative balance through their significant shortwave albedo while having little impact on outgoing longwave radiation. Despite this importance, these cloud systems remain poorly represented in large-scale models due to difficulty in representing the processes that drive their life cycle and coverage. In particular, the mesoscale organization and cellular structure of marine boundary clouds have important implications for the subsequent cloud feedbacks. In this study, we use long-term (2013–2018) observations from the Atmospheric Radiation Measurement (ARM) Facility's Eastern North Atlantic (ENA) site on Graciosa Island, Azores, Portugal, to identify cloud cases with open- or closed-cellular organization. More than 500 h of each organization type are identified. The ARM observations are combined with reanalysis and satellite products to quantify the cloud, precipitation, aerosol, thermodynamic, and large-scale synoptic characteristics associated with these cloud types. Our analysis shows that both cloud organization populations occur during similar sea surface temperature conditions, but the open-cell cases are distinguished by stronger cold-air advection and large-scale subsidence compared to the closed-cell cases, consistent with their formation during cold-air outbreaks. We also find that the open-cell cases were associated with deeper boundary layers, stronger low-level winds, and higher rain rates compared to their closed-cell counterparts. Finally, raindrops with diameters larger than 1 mm were routinely recorded at the surface during both populations, with a higher number of large drops during the open-cellular cases. The similarities and differences noted herein provide important insights into the environmental and cloud characteristics during varying marine boundary layer cloud mesoscale organization and will be useful for the evaluation of model simulations for ENA marine clouds.

54 ENVIRONMENTAL SCIENCES↗

Ding_MICRE_V1.0_Environmental_Parameters

The files contain the a variety of quantities useful in the analysis of MICRE datasets. Specifically, 1) Local meteorological conditions including: sea surface temperature (SST), lower tropospheric stability (LTS), marine cold air outbreak (MCAO) index, inversion height, and lifting condensation level (LCL). 2) Location relative to the oceanic polar front (PF), center of the closest cyclone, and nearest warm fronts and cold fronts 3) Location of air parcels 72 hours prior to its arrival at/above the MICRE site computed using the HYSPLIT back trajectory model

54 ENVIRONMENTAL SCIENCES↗

Flashback characterization of additively manufactured swirl-stabilized fuel injector with varying surface roughness

This work investigates the effects of as-built surface roughness on the flashback propensity in additively manufactured (AM) swirl-stabilized lean premixed (LPM) fuel injectors. Adoption of AM for rapid prototyping and fabrication of complex fuel-flexible injector designs requires investigating surface roughness effects on the flow and flame stability characteristics of the combustor. Wall roughness increases the near-wall shear, which could alter the boundary layer structure and change the propensity for flame flashback. Accounting for the realistic as-built surface roughness is crucial in carrying out computational modeling and experimental analysis to establish a feedback loop for the precision designing of fuel-flexible injectors. The presented numerical analysis of as-built AM injector is an essential consideration to optimize injector design for aerodynamics and additive manufacturability.

Mohanty, Pratikshya↗

SALT2 versus SALT3: updated model surfaces and their impacts on type Ia supernova cosmology

ABSTRACT For the past decade, SALT2 has been the most common model used to fit Type Ia supernova (SN Ia) light curves for dark energy analyses. Recently, the SALT3 model was released, which upgraded a number of model features but has not yet been used for measurements of dark energy. Here, we evaluate the impact of switching from SALT2 to SALT3 for a SN cosmology analysis. We train SALT2 and SALT3 on an identical training sample of 1083 well-calibrated Type Ia supernovae, ensuring that any differences found come from the underlying model framework. We publicly release the results of this training (the SALT ‘surfaces’). We then run a cosmology analysis on the public Dark Energy Survey 3-Yr Supernova data sample (DES-SN3YR), and on realistic simulations of those data. We provide the first estimate of the SN + CMB systematic uncertainty arising from the choice of SALT model framework (i.e. SALT2 versus SALT3), Δw = + 0.001 ± 0.005 – a negligible effect at the current level of dark energy analyses. We also find that the updated surfaces are less sensitive to photometric calibration uncertainties than previous SALT2 surfaces, with the average spectral energy density dispersion reduced by a factor of two over optical wavelengths. This offers an opportunity to reduce the contribution of calibration errors to SN cosmology uncertainty budgets.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural Analysis of K 4 Fe(CN) 6 ·3H 2 O, K 3 Fe(CN) 6 and Prussian Blue

XRD and XAS were used to characterize the bulk structure, while XPS was used to characterize the surface structure, of commercially obtained nominally K 4 Fe(CN) 6 ·3H 2 O, K 3 Fe(CN) 6 and our synthesized Prussian Blue (PB) material. K 4 Fe(CN) 6 ·3H 2 O was found to consist of a fully hydrated phase, which crystallizes in the monoclinic form and a less hydrated or anhydrous phase which crystallizes in the orthorhombic form. K 3 Fe(CN) 6 was found to consist of the well-established orthorhombic form rather than the monoclinic form. The structure of our synthesized Prussian Blue (PB) was found to be consistent with that reported for (KOH) 0.7 Fe(III) 1.33 Fe(II)(CN) 6 ·4.0H 2 O which crystallizes in the cubic form. XPS and XAS confirmed the presence of ferrous Fe(II) at the surface and bulk levels in K 4 Fe(CN) 6 ·xH 2 O. However, XPS revealed the presence of Fe(II) (~30%) and Fe(III) (~70%) in the surface region of K 3 Fe(CN) 6 while XAS confirmed the presence of mostly Fe(III) at the bulk level. Both XPS and XANES confirmed the presence of Fe(II) and Fe(III) in the surface and bulk regions of PB. We report that this ex situ XAS study will be used to support the analysis of an in situ XAS data collected on a PB containing supercapacitor to understand the mechanistic origin of pseudocapacitance in these devices.

42 ENGINEERING↗

macroMS: Image-Guided Analysis of Random Objects by Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry

Mass spectrometry imaging is well-suited to characterizing sample surfaces for their chemical content in a spatially resolved manner. However, when the surface contains small objects with significant empty spaces between them, more efficient approaches to sample acquisition are possible. Image-guided mass spectrometry (MS) enables high-throughput analysis of a diverse range of sample types, such as microbial colonies, liquid microdroplets, and others, by recognizing and analyzing selected location targets in an image. Here, we describe an imaging protocol and macroMS, an online software suite that can be used to enhance MS measurements of macroscopic samples that are imaged by a camera or a flatbed scanner. Furthermore, the web-based tool enables users to find and filter targets from the optical images, correct optical distortion issues for improved spatial location of selected targets, input the custom geometry files into an MS device to acquire spectra at the selected locations, and finally, perform limited data analysis and use visualization tools to aid locating samples containing compounds of interest. Using the macroMS suite, an enzyme mutant library of Saccharomyces cerevisiae and nL droplet arrays of Escherichia coli and Pseudomonas fluorescens have been assayed at a rate of ~2 s/sample.

47 OTHER INSTRUMENTATION↗

Surface Redox Pseudocapacitance of Partially Oxidized Titanium Carbide MXene in Water-in-Salt Electrolyte

Achieving pseudocapacitive intercalation in MXenes with neutral aqueous electrolytes and driving reversible redox reactions is scientifically appealing and practically useful. Here, we report that the partial oxidation of MXene intensifies pseudocapacitive Li + intercalation into Ti 3 C 2 T x MXene from neutral water-in-salt electrolytes. An in situ X-ray absorption near-edge structure analysis shows that the Ti oxidation state changes during the Li+ intercalation, indicating the presence of a surface redox reaction. The Ti oxidation/reduction is further confirmed by an in situ extended X-ray absorption fine structure analysis, which shows a reversible contraction/expansion of the Ti–C interatomic distance. The intensified Li + pseudocapacitive intercalation can be explained by the higher oxidation state of Ti at the open circuit potential. Furthermore, this work demonstrates the possibility of tuning the pseudocapacitive intercalation by adjusting the initial oxidation state of the transition metal on the MXene and offers a facile way to enhance the pseudocapacitance of various MXenes.

36 MATERIALS SCIENCE↗

An electronic origin to the oscillatory segregation behavior in Ni-Cr and other BCC defects in FCC metals

Ni-Cr alloys exhibit oscillatory segregation behaviors near low index surfaces, in which the preferred segregation species changes from Ni in the first layer to Cr in the second layer. In many dilute-alloy systems, this oscillatory pattern is attributed to the elastic release of stresses in the local lattice around the segregating solute or impurity atom. These stresses are mostly thought to originate from mismatches in the atomic size of the solute and host atoms. In Ni-Cr alloys, however, an appreciable mismatch in atomic size is not present, leading to questions about the origins of the oscillatory behavior in this alloy. Therefore, using density functional theory, we have modeled the segregation of a single Cr atom in the and surfaces of FCC Ni, an alloy which exhibits this oscillatory behavior. Using Bader charge analysis, we show that the negative energy correlates directly with the amount of charge on the Cr atom. As Ni atoms strip valence charge from the Cr, the Cr contracts slightly in size. The greatest contraction and highest positive charge for the Cr occurs when it is in the second layer of the surface where the system exhibits the oscillating negative segregation energy. We then find that this behavior persists in other alloy systems (Ag-Nb, Cu-Cr, Pt-Nb, and Pt-V), which exhibit similar atomic radii and electronegativity differences between host and solute to Ni-Cr. These represent alloys in which the host metal exhibits an FCC ground-state structure while the solute metal exhibits a BCC ground-state structure.

36 MATERIALS SCIENCE↗

Compositionally-driven surface nanostructuring on refractory compositionally complex alloys under low energy helium bombardment

Additive manufacturing enables user-defined control of the compositional complexity, opening new design spaces for complex concentrated alloys (CCAs). Refractory CCAs may offer enhanced performance in the divertor region of a fusion reactor environment where plasma-facing materials will be subject to high temperatures, low energy He and D particles, and 14 MeV neutrons. In this work, specimens with the nominal composition of NbTaMoTi, NbTaMo, NbTaTi, and NbTa were fabricated via directed energy deposition (DED) then bombarded with 40 eV He ions to a fluence of 2x10 26 m −2 at ∼ 1000 K. Post irradiation, the surface morphology and composition were examined with electron microscopy and x-ray photoelectron spectroscopy to offer information on the spatial distribution of surface nano-structuring. Sub-surface He bubbles driving the nano-structuring were examined with electron microscopy techniques. Analysis indicates the local composition directly influences the He bubble and tendril size, while the region with the highest complexity showed the shortest nano-structuring. Molecular Dynamics simulations complement the experimental results, showing comparable helium bubble growth and migration as a function of compositional complexity. This work demonstrates the compositional dependence of surface nanostructure formation of compositionally complex alloys, important for future design of complex plasma facing materials in fusion reactors.

Complex concentrated alloys↗

Light scattering by V 4 O 7 film across the metal–insulator transition

The experimental study of the angle-resolved hemispherical light scattering by V 4 O 7 film within a broad temperature range across metal–insulator transition reveals complex structural reorganization of the film deposited on the c-cut sapphire crystal. The bidirectional scattering distribution function and the surface autocorrelation function were obtained from scattering data to visualize statistics of the spatially resolved contributions of optical inhomogeneities in normal and lateral directions to the surface. The measurements reveal an anisotropic surface roughness distribution due to the twinned domain structure, with significant anisotropy changes across the phase transition. The V 4 O 7 film deposited on sapphire leads to a polydomain structure, minimizing elastic strain energy with distinct multiscale distributions of surface domains. Near T c , the material shows the lowest roughness but the highest lateral disorder of the surface.

36 MATERIALS SCIENCE↗

Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations

Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium oxide (IrO 2 )-based catalysts is essential to improving their performance and enabling an actual scale-up of water-splitting photoelectrochemical cells. The mechanistic pathways at IrO 2 interfaces have been extensively investigated computationally using density functional theory (DFT), which predicts a high-energy barrier for the last step of the OER of molecular oxygen detachment and release from the catalyst surface. Nevertheless, surface O 2 over- and under-binding results by standard generalized gradient approximation and hybrid density functionals, respectively, call for further analysis of this crucial step via multireference methods. Aiming at unveiling the nature of such a barrier, we hereby address the formation of O 2 from the most-stable IrO 2 (110) surface with both periodic DFT and an electrostatic embedded cluster approach at the n-electron valence-state perturbation theory. With this multireference approach, we find a value for the aforementioned energy barrier that is much closer to experimental indications than DFT ones. Here, an in-depth analysis of the involved molecular orbitals suggests that the origin of this barrier is related to the breaking of a π interaction between O 2 and Ir surface atom and to a significant additional O 2 interaction with adjacent electrophilic Ir-oxo species, which is present under experimental operating conditions. Besides shedding light on the mechanism of the OER on IrO 2 , these findings point out the importance of multireference methods for dissecting complex reactions at electrocatalytic interfaces and pave the route for further investigations with effective embedding approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

E3SM‐Arctic: Regionally Refined Coupled Model for Advanced Understanding of Arctic Systems Interactions

Earth system models are essential tools for climate projections, but coarse resolutions limit regional accuracy, especially in the Arctic. Regionally refined meshes (RRMs) enhance resolution in key areas while maintaining computational efficiency. This paper provides an overview of the United States (U.S.) Department of Energy's (DOE's) Energy Exascale Earth System Model version 2.1 with an Arctic RRM, hereafter referred to as E3SMv2.1-Arctic, for the atmosphere (25 km), land (25 km), and ocean/ice (10 km) components. We evaluate the atmospheric component and its interactions with land, ocean, and cryosphere by comparing the RRM (E3SM2.1-Arctic) historical simulations (1950–2014) with the uniform low-resolution (LR) counterpart, reanalysis products, and observational data sets. The RRM generally reduces biases in the LR model, improving simulations of Arctic large-scale mean fields, such as precipitation, atmospheric circulation, clouds, atmospheric river frequency, and sea ice thickness. However, it introduces a seasonally dependent surface air temperature bias, reducing the LR cold bias in summer but enhancing the LR warm bias in winter, which contributes to the underestimated winter sea ice area and volume. Radiative feedback analysis shows similar climate feedback strengths in both model configurations, with the RRM exhibiting a more positive surface albedo feedback and contributing to a stronger surface warming than LR. These findings underscore the importance of high-resolution modeling for advancing our understanding of Arctic climate changes and their broader global impacts, although some persistent biases appear to be independent of model resolution at 10–100 km scales.

Energy Exascale Earth System Model (E3SM)↗