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At least 631 records · Page 35

High-efficiency, air-stable manganese–iron oxide nanoparticle-pigmented solar selective absorber coatings toward concentrating solar power systems operating at 750 °C

Solar selective absorber coating with long-term thermal stability at high temperatures ≥750 °C in air is an important component to reduce the levelized cost of energy (LCOE) of concentrating solar power (CSP) systems toward 50% power efficiency and dispatchable solar electricity. Conventionally, solar spectral selectivity requires multilayer-interference coatings implemented by stringently controlled vacuum deposition, and these coatings degrade significantly at >700 °C in air. Herein, we established a quantitative design approach and demonstrated a proof-of-concept air-stable, manganese–iron oxide nanoparticle (NP)-pigmented solar selective coatings with a high solar absorptance of ~93%, a relatively low thermal emittance of ~52%, and an optical-to-thermal energy conversion efficiency >89% under 1,000× solar concentration at 750 °C toward Generation 3 CSP systems. These coatings demonstrate spectral selectivity using cost-effective spray coating approach, a notable improvement over conventional vacuum-deposited, multilayer solar selective coatings for low-cost, high-efficiency solar thermal receivers. In contrast to the thermal degradation of spectrally non-selective benchmark Pyromark 2500 coatings at 750 °C in air, the solar absorptance of the MnFe 2 O 4 -pigmented coatings on stainless steel 310 (SS 310) substrates is increased to ~92.9% and the optical-to-thermal energy conversion efficiency is improved to 89.7% after serving at 750 °C in air for 700 h. X-ray diffraction results reveal that this improvement is due to the transformation of MnFe 2 O 4 NPs into more thermodynamically stable, non-stoichiometric manganese-rich manganese ferrite and iron-rich manganese–iron oxide phases after 500 h aging at 750 °C. For >1,000 h-endurance testing at 750 °C in air and the subsequent 19 day-night thermal cycling between 750 °C (12 h/cycle) and 25 °C (12 h/cycle) on SS 310 substrates, the thermal degradation is mainly due to the CrO x microflake formation from SS 310 substrates rather than the coatings, which can be suppressed by preoxidizing the surface of SS 310. With lower emittance matrix material and further optimization of pigment NP stoichiometry, concentration, and coating thickness, it is promising to achieve an optimized thermal efficiency ≥92.5% with long-term thermal stability at 750 °C for Generation 3 CSP systems.

14 SOLAR ENERGY↗

Evolution of the age-included nearest pair distribution in disperse multiphase flows

The age of the nearest particle pair is introduced as the difference between the current time and the most recent time when the nearest particle pair was formed. The evolution equation for the age-included nearest pair distribution function is derived. With the assumption of random destruction of the nearest particle pairs, the evolution equation predicts the exponential probability distribution of the ages of the nearest particle pairs. Particle-resolved numerical simulations with moving particles are performed to verify this prediction. The equation is then used to derive the evolution equation for the particle–fluid–particle (PFP) stress, which is known to be related to hyperbolicity of the two-fluid equations. It is found that the relaxation time of the age probability distribution is also the relaxation time for the PFP stress. Guided by the closure terms in the PFP stress evolution equation, we study kinematics of the nearest particle pairs in the particle-resolved simulations for flows caused by sedimentation of the particles with initially isotropic and homogeneous particle distributions. At the steady states, the particle Reynolds numbers are around 20. Anisotropy and inhomogeneity of particle distributions are seen to develop in these flows. The mean distances to the nearest particles and evolution of the distribution of the Voronoi cell volumes are studied. We also found the PFP stress is closely related to the changes in these inter-particle scale quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Predictive Tools for Customizing Heat Treatment of Additively Manufactured Aerospace Components

Laser-bed powder fusion (LBPF) additive manufacturing is increasingly being used to produce components of complex geometries using the Ni-base superalloy Inconel 718. The composition and the microstructure of the alloy are currently well optimized for wrought components made using conventional manufacturing processes such as rolling, forging, extrusion, etc. The attractive mechanical properties of the alloy result from the underlying austenitic matrix with fine equiaxed grains, and a high density and uniform distribution of the precipitation hardening phase, γ". Heat treatment steps such as homogenization, solutioning and aging are well documented for the wrought alloy. However, when the same wrought alloy compositions are used for the additive manufacturing (AM) processes, the asprocessed microstructure is significantly different, because of the different thermal history associated with LBPF, including rapid solidification and multiple temperature excursions that lead to multiple re-melting and reheating in the solid state. Rapid solidification introduces potential non-equilibrium effects at the moving solid-liquid interfaces that impact the extent of solute segregation, as well as the morphology of the dendritic grains that form. In order to recover the target mechanical properties, AM components have to undergo post-process heat treatments. However, such heat treatments have to be custom designed for the AM process and the component geometry because of the expected vast differences in the microstructure at various locations of a component with complex geometry. The homogenization and precipitation steps should be optimized for the component so that target mechanical properties can be obtained throughout the part. The objective of this research is to utilize High Performance Computing in phase field simulations of microstructure evolution during post-processing of AM components. The physics-based modeling will be beneficial in reducing the experimental effort required for heat treatment process selection, optimization, and certification, thus leading to a significant reduction in energy consumption for AM and post-processing heat treatment. The optimization study will help identify heat treatments steps that are critical for development of a final desired microstructure with the minimum energy input. This combined with shortening of the production cycle (time-to-market) by reducing the number of failed parts (property targets), and reduction in the number of iterations for process optimization, will enable 30-40% savings in the energy costs. Phase field simulations of the degree of homogenization and the effect of local matrix composition on the nucleation and growth of competing precipitating phases were performed using the Microstructure Evolution Using Massively Parallel Phase Field Simulations code developed in-house at the Oak Ridge National Laboratory. The simulations were able to successfully capture the kinetics of nucleation and growth, and morphologies of various precipitating phases as a function of local matrix compositions and composition gradients characteristic of local microstructures arising from location-dependent variations in the thermal conditions. Future work will involve extending the simulations to a length scale consisting of multiple dendrites, so that the effect of homogenization on the coarsening of the dendrites can be simulated and used as an additional input to the optimization of the heat treatment process.

36 MATERIALS SCIENCE↗

The Open Cluster Chemical Abundances and Mapping Survey. V. Chemical Abundances of CTIO/Hydra Clusters Using The Cannon

Open clusters are key chemical and age tracers of Milky Way evolution. While open clusters provide significant constraints on galaxy evolution, their use has been limited due to discrepancies in measuring abundances from different studies. We analyze medium-resolution ( R ~ 19,000) Cerro Tololo Inter-American Observatory/Hydra spectra of giant stars in 58 open clusters using The Cannon to determine [Fe/H], [Mg/Fe], [Si/Fe], [Al/Fe], and [O/Fe]. This work adds an additional 55 primarily southern hemisphere open clusters calibrated to the Sloan Digital Sky Survey/Apache Point Observatory Galactic Evolution Experiment DR16 metallicity system. This uniform analysis is compared to previous studies [Fe/H] measurements for 23 clusters and we present spectroscopic metallicities for the first time for 35 open clusters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Opportunities to Update the Model of Tank Closure Grout Aging (SRNL-STI-2012-00404) Based on Experimental Results by the Savannah River Ecology Laboratory

The purpose of this report was to review the results of experiments on evolution of tank grout pore fluids performed by the Savannah River Ecology Laboratory (SREL) and reported in Seaman et al. (2020) and highlight opportunities for updating the model of tank grout degradation presented in Denham and Millings (2012). The SREL experimental results validate some assumptions used in the 2012 grout degradation model and provide information useful for updating the model. All experiments on tank grout degradation have limitations because of reaction rates and the enormous disparity between duration of the experiments and the duration of the degradation of the real tank grout system. Given these limitations, the experimental results form the basis for several recommendations for updating the grout degradation model described in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Suppressing Structural Relaxation in Nanoscale Antimony to Enable Ultralow‐Drift Phase‐Change Memory Applications

Abstract Phase‐change random‐access memory (PCRAM) devices suffer from pronounced resistance drift originating from considerable structural relaxation of phase‐change materials (PCMs), which hinders current developments of high‐capacity memory and high‐parallelism computing that both need reliable multibit programming. This work realizes that compositional simplification and geometrical miniaturization of traditional GeSbTe‐like PCMs are feasible routes to suppress relaxation. While to date, the aging mechanisms of the simplest PCM, Sb, at nanoscale, have not yet been unveiled. Here, this work demonstrates that in an optimal thickness of only 4 nm, the thin Sb film can enable a precise multilevel programming with ultralow resistance drift coefficients, in a regime of ≈10 −4 –10 −3 . This advancement is mainly owed to the slightly changed Peierls distortion in Sb and the less‐distorted octahedral‐like atomic configurations across the Sb/SiO 2 interfaces. This work highlights a new indispensable approach, interfacial regulation of nanoscale PCMs, for pursuing ultimately reliable resistance control in aggressively‐miniaturized PCRAM devices, to boost the storage and computing efficiencies substantially.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a MOOSE thermal model of the MPC-32 canister and HI-STORM overpack

Nuclear power is a significant source of electricity in the United States, but the average age of nuclear power plants is around 40 years old. Safe management of spent nuclear fuel (SNF) is a key aspect of the back end of the nuclear fuel cycle, and SNF dry storage systems are becoming a popular, effective solution in this area, given the absence of a final disposal system. The spent fuel cask system (dry cask method) provides a feasible solution for maintaining SNF (~60 years) prior to final disposal. This project aims to develop a thermal model of the MPC-32 canister and HI-STORM overpack, using the Multiphysics Object-Oriented Simulation Environment (MOOSE). MOOSE is an open-source framework developed by Idaho National Laboratory (INL) for multiscale, multiphysics simulations. This study will investigate and demonstrate the thermal-hydraulics capabilities of the MOOSE framework, including natural circulation, heat transfer, porous flows, etc. The ultimate goal of the project is to verify whether MOOSE tools (including Pronghorn) can be used to study the thermal performance of the SNF dry cask storage system. This study provides reliable and inclusive solving strategy for dry cask problems. The detailed information about the solving scheme and the governing equations related to the physics of the system is provided in the report. The results for thermal-hydraulic analysis of the HI-STORM system is produced with using open source modules of the MOOSE framework. This results highlights the flexibility and modularity of the MOOSE which makes it a unique candidate for the frameworks and code packages. Therefore, integration of the MOOSE to UNF ST&DARDS will improve the thermal-hydraulic capability of the system while providing distinctive features to users.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Cepheids with giant companions: II. Spectroscopic confirmation of nine new double-lined binary systems composed of two Cepheids

Context.Binary Cepheids with giant companions are crucial for studying the physical properties of Cepheid variables, in particular providing the best means to measure their masses. Systems composed of two Cepheids are even more important, but to date, only one such system has been identified, in the Large Magellanic Cloud (LMC). Aims.Our current aim is to increase the number of these systems known tenfold and to provide their basic characteristics. The final goal is to obtain the physical properties of the component Cepheids, including their masses and radii, and to learn about their evolution in the multiple systems, also revealing their origin. Methods.We started a spectroscopic monitoring campaign of nine unresolved pairs of Cepheids from the OGLE catalog to check if they are gravitationally bound. Two of these so-called double Cepheids are located in the LMC, five are in the Small Magellanic Cloud (SMC), and two are in the Milky Way (MW). Results.We report a spectroscopic detection of the binarity of all nine of these double Cepheids with orbital periods ranging from 2 to 18 years. This increases the number of known binary double (BIND) Cepheids from 1 to 10 and triples the number of all confirmed double-lined binary (SB2) Cepheids. For five BIND Cepheids, the disentangled pulsational light curves of the components show anti-correlated phase shifts due to orbital motion. We show the first empirical evidence that typical period–luminosity relations (PLRs) are rather binary Cepheid PLRs, as they include light of the companion. Conclusions.The statistics of pulsation period ratios of BIND Cepheids do not agree with those expected for pairs of Cepheids of the same age. These ratios together with the determined mass ratios far from unity suggest a merger origin of at least one component for about half of the systems. The SMC and MW objects are the first found in SB2 systems composed of giants in their host galaxies. The Milky Way BIND Cepheids are also the closest such systems, being located at about 11 and 26 kpc.

Astronomy & Astrophysics↗

Examining a hadronic γ-ray scenario for the radiative shell and molecular clouds of the old GeV supernova remnant G298.6−0.0

Abstract Based on the 13.7 yr Fermi-LAT data, Yeung, Bamba, and Sano (2023, PASJ, 75, 384) claimed detection of two γ-ray sources (namely Src-NE and Src-NW) associated with the supernova remnant (SNR) G298.6−0.0, and interpreted it as an old GeV SNR interacting with molecular clouds (MCs). In this follow-up study, we refine the flux measurements below 2 GeV with Fermi-LAT event types of better angular reconstruction. Then, we report our γ-ray spectral fittings and cosmic-ray phenomenology in a hadronic scenario, considering both the shell and MC regions of SNR G298.6−0.0. We confirm that the γ-ray spectra of both Src-NE and Src-NW exhibit spectral breaks, at $1.50_{-0.50}^{+0.60}$ and $0.68_{-0.11}^{+0.32}\:$GeV, respectively. Src-NW has a harder broad-band photon index than Src-NE, suggesting an appreciable difference between the physical separations of their respective emission sites from SNR G298.6−0.0. The cosmic-ray spectrum responsible for Src-NE starts with a minimum energy $E_\mathrm{CR,min}=1.38_{-0.16}^{+0.47}\:$GeV, and has a proton index $\Gamma _\mathrm{CR}=2.57_{-0.21}^{+0.18}$ below the exponential cutoff energy $E_\mathrm{CR,max}=240_{-150}^{+240}\:$GeV. Accordingly, we argue that Src-NE is dominated by the SNR shell, while only a minor portion of lower-energy emission is contributed by the MCs interacting with the SNR. The cosmic-ray population for Src-NW starts at a higher energy such that the ECR, min ratio of Src-NW to Src-NE is ≳2. The high ECR, min, as well as the high cosmic-ray energy density required (∼26 eV cm−3), supports the interpretation that Src-NW is predominantly the γ-ray emission from the farther MCs being bombarded by protons that had earlier escaped from SNR G298.6−0.0. By comparing the high-energy features of G298.6−0.0 with those of analogical SNRs, especially SNR W 28 and SNR W 44, we further constrain the age of SNR G298.6−0.0 to be 10–30 kyr, under the assumption of a purely hadronic scenario.

Astronomy & Astrophysics↗

“Figure‐of‐Eight” Suture‐Button Technique for Fixation of Displaced Anterior Cruciate Ligament Avulsion Fracture

Objective To assess the clinical results of the “figure‐of‐eight” suture‐button technique in the arthroscopic treatment of anterior cruciate ligament (ACL) tibial avulsion fractures. Methods This was a retrospective study reviewing data from September 2013 to June 2019. A total of 27 patients (13 males and 14 females) who underwent arthroscopic “figure‐of‐eight” suture‐button fixation for displaced ACL avulsion fractures were analyzed. The mean age of the patients in the sample was 15.8 years (10–29 years), with a mean follow‐up of 24 months (6–48 months). According to Meyers–McKeever classification, 11 patients were classified as type III and 16 as type IV. All patients were evaluated following the guidelines of the radiological union, the Lysholm knee scoring scale, and the International Knee Documentation Committee (IKDC). Results Fractures were united within 3 months after surgery in all 27 cases. During the last follow‐up, all the anterior drawer and Lachman tests were negative, except in 1 patient whose anterior drawer test was 1° positive. The range of motion was improved from 72.22° ± 27.92° before surgery to 137.78° ± 7.38° at the last follow‐up ( P < 0.05); the Lysholm score was improved from 45.81 ± 10.94 before surgery to 93.04 ± 5.66 at the last follow‐up ( P < 0.05); and the IKDC score was increased from 43.89 ± 11.16 before surgery to 90.26 ± 5.86 at the last follow‐up ( P < 0.05). In 1 patient, an inflammatory reaction was observed at the medial incision of the tibial tubercle; the symptoms disappeared with administration of antibiotics for 1 week. All patients returned to their preinjury physical activities at the last follow‐up. Conclusion The “figure‐of‐eight” suture‐button technique achieves a satisfactory clinical outcome and provides an effective method for the treatment of displaced ACL avulsion fractures.

Kuang, Shi‐da↗

APOGEE Net: Improving the Derived Spectral Parameters for Young Stars through Deep Learning

Machine learning allows for efficient extraction of physical properties from stellar spectra that have been obtained by large surveys. The viability of machine-learning approaches has been demonstrated for spectra covering a variety of wavelengths and spectral resolutions, but most often for main-sequence (MS) or evolved stars, where reliable synthetic spectra provide labels and data for training. Spectral models of young stellar objects (YSOs) and low-mass MS stars are less well-matched to their empirical counterparts, however, posing barriers to previous approaches to classify spectra of such stars. In this work, we generate labels for YSOs and low-mass MS stars through their photometry. We then use these labels to train a deep convolutional neural network to predict logg, T {sub eff}, and Fe/H for stars with Apache Point Observatory Galactic Evolution Experiment (APOGEE) spectra in the DR14 data set. This “APOGEE Net” has produced reliable predictions of logg for YSOs, with uncertainties of within 0.1 dex and a good agreement with the structure indicated by pre-MS evolutionary tracks, and it correlates well with independently derived stellar radii. These values will be useful for studying pre-MS stellar populations to accurately diagnose membership and ages.

79 ASTRONOMY AND ASTROPHYSICS↗

Metastable piezoelectric group-IV monochalcogenide monolayers with a buckled honeycomb structure

Multiple two-dimensional materials are being naïvely termed stable on the grounds of displaying phonon dispersions with no negative frequencies and of not collapsing on molecular dynamics calculations at fixed volume. But, if these phases do not possess the smallest possible structural energy, how does one understand and establish their actual meta stability? To answer this question, twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure—belonging to symmetry group P3m1—displaying an out-of-plane intrinsic electric polarization are shown to be metastable by three independent methods. First, we uncover a coordination-preserving structural transformation from the low-buckled honeycomb structure onto the lower-energy Pnm2 1 (or Pmmn for PbS, PbSe, and PbTe) phase to estimate energy barriers E B that must be overcome during such structural transformation. Using the curvature of the local minima and E B as inputs to Kramers escape formula, large escape times are found, implying the structural metastability of the buckled honeycomb phase (with the exception of PbS and PbSe, these phases display escape times ranging from 700 years to multiple times the age of the universe and can be considered “stable” for practical purposes in that relative sense). The second demonstration is provided by phonon dispersion relations that include the effect of long-range Coulomb forces and display no negative vibrational modes. The third and final demonstration of structural metastability is furnished by room-temperature ab initio molecular dynamics for selected compounds. Here, the magnitude of the electronic band gap evolves with chemical composition. Different from other binary two-dimensional compounds such as transition metal dichalcogenide monolayers and hexagonal boron nitride monolayers which only develop an in-plane piezoelectric response, the twelve group-IV monochalcogenide monolayers with a buckled honeycomb structure also display out-of-plane piezoelectric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Resolving the Circumstellar Environment of the Galactic B[e] Supergiant Star MWC 137.II. Nebular Kinematics and Stellar Variability

The Galactic B[e] supergiant MWC 137 is surrounded by a large-scale optical nebula. To shed light on the physical conditions and kinematics of the nebula, we analyze the optical forbidden emission lines [N ii] λ λ 6548,6583 and [S ii] λ λ 6716,6731 in long-slit spectra taken with ALFOSC at the Nordic Optical Telescope. The radial velocities display a complex behavior but, in general, the northern nebular features are predominantly approaching while the southern ones are mostly receding. The electron density shows strong variations across the nebula with values spreading from about zero to ~800 cm{sup -3}. Higher densities are found closer to MWC 137 and in regions of intense emission, whereas in regions with high radial velocities the density decreases significantly. We also observe the entire nebula in the two [S ii] lines with the scanning Fabry–Perot interferometer attached to the 6 m telescope of the Special Astrophysical Observatory. These data reveal a new bow-shaped feature at P.A. = 225°–245° and a distance 80" from MWC 137. A new Hα image has been taken with the Danish 1.54 m telescope on La Silla. No expansion or changes in the nebular morphology appear within 18.1 yr. We derive a mass of 37{sub -5}{sup +9} M{sub ⊙} and an age of 4.7 ± 0.8 Myr for MWC 137. Furthermore, we detect a period of 1.93 d in the time series photometry collected with the TESS satellite, which could suggest stellar pulsations. Other, low-frequency variability is seen as well. Whether these signals are caused by internal gravity waves in the early-type star or by variability in the wind and circumstellar matter currently cannot be distinguished.

47 OTHER INSTRUMENTATION↗

Impact of Mg on Pd-based Methane Oxidation Catalysts for Lean-burn Natural Gas Emissions Control

More efficient lean-burn, natural gas engines are limited by greenhouse gas emissions due to methane oxidation catalysts (MOC) that suffer from water inhibition and high temperature activation. Herein, we report that the addition of Mg to supported 1 wt.% Pd MOCs improved hydrothermal stability even after severe hydrothermal aging. The superior methane oxidation activity compared to the corresponding Mg-free catalyst was attributed to (1) influence of Mg during surface roughening and restructuring at 700 °C on metal-support interaction, (2) reducibility of PdOx sites and (3) preferential stabilization of active Pd (1 0 0) facets in the sample as was evidenced by H 2 TPR and CO TPD characterization experiments. Methane conversion under synthetic exhaust conditions relevant to natural gas, lean-burn engines were investigated. In conclusion, BET, TPR, CO pulse chemisorption followed by TPD provided valuable insights into the surface area, pore volume, reducibility, Pd dispersion and Pd particle size of the selected catalyst samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Utilizing coal-derived solid carbon materials towards next-generation smart and multifunction pavements

This project focused on developing an eco-friendly, multifunctional pavement system, called Coal-Derived Carbon Enabled Smart Pavement (CDC-SP), using coal-derived materials. The system utilizes coal-derived pyrolyzed char as a key component to create electrically conductive asphalt concrete for smart pavements that offer self-heating, self-sensing, and self-healing capabilities. These functions are made possible by the conductive properties of coal-char, which enable Ohmic heating for snow and ice deicing, piezoresistivity for self-sensing, and induction heating for self-healing of cracks caused by stress or aging. The team successfully created CDC-SP samples with over 50% coal char composition, demonstrating desirable mechanical properties such as rutting resistance, moisture susceptibility, and cracking resistance. These samples also exhibited strong electrical and thermal conductivity, making them ideal for heating applications. Extensive tests confirmed the pavement’s effectiveness in melting ice and snow and maintaining durability under environmental conditions. The CDC-SP presents a promising approach to integrating U.S. domestic coal resources into infrastructure projects, providing environmental and economic benefits by enhancing pavement performance while utilizing low-cost coal-derived materials. Further research and compliance with industry standards are recommended before commercial scaling.

01 COAL, LIGNITE, AND PEAT↗

Impact of Oxygen Storage Components in Prototype Pd-Based Three-Way Catalysts under Exhaust Conditions Relevant to Propane Engines

With increasing concerns about global warming, the push for sustainable and eco-friendly fuels is accelerating. Propane, recognized as liquefied petroleum gas or LPG, has garnered research interest as an alternative fuel due to its notable advantages, including a high-octane rating, reduced greenhouse gas emissions, and potential cost-effectiveness. However, to realize its full potential as an alternative fuel it is essential to develop catalysts that efficiently handle emissions at low temperatures. In our research, we investigated three distinct palladium (Pd)-based three-way catalyst (TWC) formulations (PdRh, Pd-only, and Pd-OSC) to investigate the influence of typical TWC components rhodium (Rh) and oxygen storage components (OSC) in exhaust scenarios relevant to propane-fueled engines. Among these, the formulation containing oxygen storage components (Pd-OSC) showed the highest reactivity for both NO and C 3 H 8 while minimizing performance degradation from hydrothermal aging (HTA). Notably, the temperature of 50% conversion (T50) for propane in the Pd-OSC fresh and HTA sample was lower by 30 °C and 13 °C, respectively, compared to the Pd-only sample, highlighting the role of oxygen storage materials in enhancing catalyst performance, even without dithering. Additionally, N 2 physisorption showed that the PdOSC sample has a higher surface area and increased pore volume. This underscores the idea that OSC materials not only augment the catalyst’s porosity but also optimize reactant accessibility to active sites, thus elevating catalytic efficiency. In addition to evaluating performance, we further explored the performance and characteristics of the catalysts using catalytic probe reactions, such as water–gas shift and steam reforming reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Circumstellar Gas of Phi Leonis in the UV

HST UV spectra were obtained to study whether the φ Leo system has one or more stellar companions, as shown for the A-star dwarf, HR10, stellar pulsation, or transiting exocomets. During five partial HST observation sets spread over 13 months, redshifted gas with radial velocities up to +245 km s{sup -1} was observed on one occasion, with lower velocity infalling material seen twice. Blueshifted gas features with velocities as high as -150 km s{sup -1} with up to three features in two spectra were also seen. Low-mass stellar companions to late A stars are coronal sources. Assuming an age of 450 Myr, G-K companions to φ Leo, and multiple M-star companions would have been detected in the ROSAT All-Sky Survey data, but are not seen. Further, the star shows only 1 major pulsation component, suggesting it is single, excluding an A- or early F-star companion. Low covering factor absorption features with |v| ≤ 200 km s{sup -1} have been reported in optical spectra with variation on timescales consistent with nonradial pulsation. However, the highest velocity infall feature has a broader, continuous absorption profile extending from the stellar velocity to +245 km s{sup -1}, with a covering factor of ~25% which is more consistent with a transit by a body on a star-grazing orbit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

What's Left for a Computational Chemist To Do in the Age of Machine Learning?

Machine learning (ML) has become a central focus of the computational chemistry community. In this paper, I will first discuss my personal history in the field. Then I will provide a broader view of how this resurgence in ML interest echoes and advances upon earlier efforts. Although numerous changes have brought about this latest wave, one of the most significant is the increased accuracy and efficiency of low-cost methods (e.g., density functional theory or DFT) that have made it possible to generate large data sets for ML models. ML has also been used to bypass, guide, or improve DFT. The field of computational chemistry thus finds itself at a crossroads as ML both augments and supersedes traditional efforts. I will present what I believe the role of the computational chemist will be in this evolving landscape, with specific focus on my experience in the development of autonomous workflows in computational materials discovery for open-shell transition-metal chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗