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DOE OSTI2021

A Spatiotemporal Prediction Model for Regional Scheduling of Shared Bicycles Based on the INLA Method

Dock-less bicycle-sharing programs have been widely accepted as an efficient mode to benefit health and reduce congestions. And modeling and prediction has always been a core proposition in the field of transportation. Most of the existing demand prediction models for shared bikes take regions as research objects; therefore, a POI-based method can be a beneficial complement to existing research, including zone-level, OD-level, and station-level techniques. Point of interest (POI) is the location description of spatial entities, which can reflect the cycling route characteristics for both commuting and noncommuting trips to a certain extent, and is also the main generating point and attraction point of shared-bike travel flow. In this study, we make an effort to model a POI-level cycling demand with a Bayesian hierarchical method. The proposed model combines the integrated nested Laplace approximation (INLA) and random partial differential equation (SPDE) to cope with the huge computation in the modeling process. In particular, we have adopted the dock-less bicycle-sharing rental records of Mobike as a case study to validate our method; the study area was one of the fastest growing urban districts in Shanghai in August 2016. The operation results show that the method can help better understand, measure, and characterize spatiotemporal patterns of bike-share ridership at the POI level and quantify the impact of the spatiotemporal effect on bicycle-sharing use.

Yu, Zhuoran↗

DOE OSTI2023

Search for Isoscalar Resonances in yp ¿ wnp AT GLUEX

The GlueX experiment has produced the world?s largest statistics for peripheral photoproduction of mesons with a goal to search for exotic mesons. This document presents results on the search for possible intermediate resonances which decay to ??. Little is known for the states seen in this decay channel such as the ?(1420) and ?(1650). This channel also allows to search for the never seen exotics JPC = 0??, 2+?, and the elusive 2??. The ?, in this reaction, is identified via the ?+???0 decay mode and the ? and ?0 are identified via the decay to 2?. Data from the GlueX Phase I was analyzed. This data was obtained at the Thomas Jefferson National Accelerator Facility utilizing the GlueX detector and a tagged linearly polarized photon beam incident on a liquid hydrogen target. A model using the expected major wave contributors, 1+? and 1??, shows two structure in the region where the ?(1420) and ?(1650) are expected. A third structure is seen at threshold with the quantum numbers of an h1 resonance, however, more studies are needed to assert the nature of this structure. Instabilities on the m = ±1 were shown to come from mathematical ambiguities. This only occurs between the m = 1 and m = ?1 projections when both reflectivities are present in close amount. Expanding the intensity equation for a single wave allows to extract coefficients that can help describe the data. A tangent study is also presented in this document which consists on a direct fit to the lineshape of an isolated N(1535). This baryonic resonance is well established, but its Breit-Wigner parameters have only been obtained from partial wave analysis. In contrast, this study obtained the Breit-Wigner parameters using a direct fit and finds the value of the width to be 70.5± 9.2 MeV; this is half of the accepted value.

Barriga, Edmundo↗

DOE OSTI2025

Evaluation of E3SM Simulated Aerosols and Aerosol‐Cloud Interactions Across GCM and Convection‐Permitting Scales

This paper introduces an Earth system modeling testbed for predicting aerosols and aerosol‐cloud interactions (ACIs) at convection‐permitting scales. Using the Energy Exascale Earth System Model (E3SM) version 2 with a four‐mode Modal Aerosol Module, we conduct simulations at 3.25 km resolution on a regionally refined mesh (RRM) across four regions with distinct aerosol and cloud regimes. Results are compared with the standard 100 km E3SM configuration and evaluated against satellite, aircraft, and ground‐based observations. We find that increasing model resolution improves heavy precipitation simulation but amplifies positive bias in light drizzle at coarse resolution. These resolution‐induced changes affect cloud and aerosol properties to varying degrees across regions. Generally, cloud cover and liquid water path (LWP) show better agreement with satellite retrievals at 3.25 km, though surface‐based comparisons suggest otherwise. Aerosol composition remains poorly represented at both resolutions. The RRM increases Aitken mode aerosol number concentrations via enhanced new particle formation. However, accumulation mode aerosols are decreased at higher resolution as aerosol removals become more efficient. This partially contributes to fewer cloud condensation nuclei (CCN) and lower cloud droplet number concentrations (N d ), which produces larger model biases in some scenarios. These findings suggest that solely increasing horizontal resolution to kilometer scales is insufficient to broadly improve aerosol and cloud predictions without concurrent advancements in physical and chemical process representations. Nonetheless, the RRM moderately improves key ACI relationships such as CCN‐N d correlation, reflecting enhanced aerosol activation representation. The LWP‐N d relationship is also better captured by RRM, suggesting a better characterization of LWP adjustment.

Huang, Meng [Pacific Northwest National Laboratory↗

DOE OSTI2025

Non-equilibrium simulations of hydraulic permeation: Role of mechanical boundary conditions in dense membranes

Understanding the mechanisms of water transport in reverse osmosis membranes is critical for improving membrane performance and guiding material design. While classical models describe transport as either solution-diffusion (SD)—involving concentration-driven diffusion through a homogeneous medium—or pore-flow (PF)—involving pressure-driven convection through percolated water channels—their applicability to crosslinked polyamide membranes remains debated. Here, using non-equilibrium molecular dynamics simulations, we investigate the impact of mechanical support conditions on pressure-driven water transport in polyamide membranes across varying crosslink densities and pressure differentials (1000–5000 bar). Two support conditions are considered: graphene-restrained, representing experimentally relevant supported membranes, and freeze-restrained, mimicking a self-supported structure. In graphene-restrained systems, water concentration gradients and constant pressure profiles emerge, consistent with SD theory and incompatible with PF assumptions due to the absence of percolated pores and sub-nanometer voids. In contrast, freeze-restrained systems display uniform water concentration and linearly decreasing pressure at 1000 bar, and exhibit compressibility-induced water gradients and partial percolation at 5000 bar, resembling PF-like behavior. However, the underlying assumptions of PF theory—continuous solvent pathways and pressure transmission through water-filled pores—are not met under most conditions. Our results demonstrate that accurate modeling of reverse osmosis membranes must incorporate realistic mechanical boundary conditions to distinguish between transport mechanisms. For dense polyamide membranes supported by porous substrates, graphene-restrained simulations best reflect experimental setups and support the SD model as the dominant mechanism of water permeation.

molecular dynamics↗

DOE OSTI2024

Formation and retrieval of cell assemblies in a biologically realistic spiking neural network model of area CA3 in the mouse hippocampus

The hippocampal formation is critical for episodic memory, with area Cornu Ammonis 3 (CA3) a necessary substrate for auto-associative pattern completion. Recent theoretical and experimental evidence suggests that the formation and retrieval of cell assemblies enable these functions. Yet, how cell assemblies are formed and retrieved in a full-scale spiking neural network (SNN) of CA3 that incorporates the observed diversity of neurons and connections within this circuit is not well understood. Here, we demonstrate that a data-driven SNN model quantitatively reflecting the neuron type-specific population sizes, intrinsic electrophysiology, connectivity statistics, synaptic signaling, and long-term plasticity of the mouse CA3 is capable of robust auto-association and pattern completion via cell assemblies. Our results show that a broad range of assembly sizes could successfully and systematically retrieve patterns from heavily incomplete or corrupted cues after a limited number of presentations. Furthermore, performance was robust with respect to partial overlap of assemblies through shared cells, substantially enhancing memory capacity. These novel findings provide computational evidence that the specific biological properties of the CA3 circuit produce an effective neural substrate for associative learning in the mammalian brain.

hetero-association↗

DOE OSTI2020

Impact of climate change on adaptive management decisions in the face of water scarcity

Reoccurring drought through the early 2000s has caused a serious water scarcity issue in the Colorado River Basin. Previous modeling studies have focused on the impact of climate change without considering the adaptive behaviors of farmers and under-utilized Indian water rights. Here, we use a coupled agent-based water resource model (ABM) to investigate how the adaptive decisions of farmers can affect water resource management under both climate change impacts and fully utilized Indian water right conditions. We used five General Circulation Model projections with RCP8.5 scenarios for the study. The results of farm-level decision-making showed different responses in irrigated areas that were changing due to climate change impact. While winter precipitation changes might partially explain the behavior changes, no specific pattern could be concluded based on their location. Also, farmers’ responses about annual water diversion showed more significant inter-year variation compared to irrigated areas. Basin-level metrics showed that climate change impacts will generally worsen water scarcity issues as measured in Navajo Reservoir storage, flow to Lake Powell, and instream flow requirement. But these basin-level water scarcity metrics cannot reflect individual farm-level impacts under climate change, which is why modeling the bottom-up management actions is necessary. When the under-utilized Indian water rights are fully used, it is more likely to trigger the shortage sharing agreement due to the higher tribal water depletion. Evaluation of model uncertainty and a more realistic setup for adaptive actions under drought contingency plans are suggested for future research.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Mechanistic Understanding of Methane Combustion over Ni/CeO 2 : A Combined Experimental and Theoretical Approach

Catalytic oxidation of methane (CH 4 ) over nonprecious Ni/CeO 2 catalysts has received a lot of attention due to the large natural gas reserves found in North America and the prohibitive cost of palladium-based catalysts, commonly used for CH 4 oxidation. However, the catalytic mechanism of CH 4 oxidation over Ni/CeO 2 still remains unclear. Moreover, the parameters affecting the reaction rates, the interaction between nickel and CeO 2 , and the reaction intermediates are still not well understood. In this study, kinetic model fitting, CH 4 temperature-programmed reduction-mass spectroscopy (CH 4 TPR-MS), in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), and density functional theory (DFT) calculations were combined to elucidate the mechanism of complete oxidation of CH 4 over Ni/CeO 2 . CH 4 TPR-MS showed that the complete oxidation of CH 4 over Ni/CeO 2 requires 55–120 °C lower compared to bare CeO 2 or Ni/quartz sand; complete oxidation of CH 4 took place when the surface oxygen species were abundant, while partial oxidation products (CO, H 2 ) were formed when the oxygen species were depleted. In situ DRIFTS showed that CH 3 , CH 2 , CO, and CO 2 were formed after CH 4 activation over Ni/CeO 2 , while CH 3 O species were not observed. Combining those findings with kinetic model fitting, a redox Mars–van Krevelen (MvK) mechanism showed the best description of the experimental observations. The MvK mechanism involves the reaction of dissociated oxygen species with gas-phase CH 4 while water inhibits the reaction rate by adsorbing on the oxidized sites. Moreover, CH 4 activation leads to the reduction of the active sites and oxygen vacancy formation followed by reoxidation of the active sites by gas-phase O 2 . A CH 4 oxidation reaction pathway over Ni/CeO 2 is proposed by DFT calculations. In summary, the findings shown here suggest that CH 4 oxidation over Ni/CeO 2 follows a redox MvK mechanism and provides guidance for the rational design of non-precious-metal catalysts for CH 4 oxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Thermal Characterization and Exhumation of Northwest San Juan Basin Area, NM

The San Juan Basin (SJB), located in southwestern Colorado northwestern New Mexico, containing Paleozoic through middle Cenozoic strata, formed as a partitioned basin approximately 80 Ma in response to the Laramide orogeny. The SJB is a commercially mature, petroleum-producing basin, and currently being explored for CCUS and geothermal resources. Modern heat flow within the SJB is spatially variable with higher geothermal gradients in its northern and eastern portions. The temporal history of the basin thermal history is essential for understanding capacity for carbon storage and geothermal exploration. We present thermochronometric analyses of two surface and two subsurface samples to constrain spatial-temporal thermal evolution of the northwestern San Juan Basin. Apatite (U-Th)/He thermochronometric analyses were conducted on Cliff House and Kirtland Formation outcrops and subsurface samples of the Ojo Alamo and Pictured Cliffs Formations from a DOE funded, CCUS project pilot-well. In addition, vitrinite reflectance data and 1D basin modelling constrain possible time-temperature pathways of the samples in an area where no previous studies have constrained the uplift/exhumation of the Hogback Monocline using thermochronometry. Modeling suggests that elevated subsurface temperatures developed simultaneously with regional late Oligiocene volcanism in the San Juan Volcanic field and timing of maximum burial in the SJB. Late Miocene to Pliocene cooling/exhumation through the apatite (U-Th)/He partial retention zone support stratigraphic evidence of the Colorado Plateau uplift, possibly regional epeirogenic uplift driven by mantle processes.

02 PETROLEUM↗

DOE OSTI2022

Mobility Energy Productivity Evaluation of Prediction-Based Vehicle Powertrain Control Combined with Optimal Traffic Management

Transportation vehicle and network system efficiency can be defined in two ways: 1) reduction of travel times across all the vehicles in the system, and 2) reduction in total energy consumed by all the vehicles in the system. The mechanisms to realize these efficiencies are treated as independent (i.e., vehicle and network domains) and, when combined, they have not been adequately studied to date. This research aims to integrate previously developed and published research on Predictive Optimal Energy Management Strategies (POEMS) and Intelligent Traffic Systems (ITS), to address the need for quantifying improvement in system efficiency resulting from simultaneous vehicle and network optimization. POEMS and ITS are partially independent methods which do not require each other to function but whose individual effectiveness may be affected by the presence of the other. In order to evaluate the system level efficiency improvements, the Mobility Energy Productivity (MEP) metric is used. MEP specifically measures the connectedness of a system while accounting for time and energy externalities of modes that provide mobility in a given location. A SUMO model is developed to reflect real traffic patterns in Fort Collins, Colorado and data is collected by a probe SUMO vehicle which is validated against data collected on a real vehicle driving the same routes through the city. Individual vehicle and system level efficiencies are calculated using SUMO outputs for scenarios which integrate POEMS and ITS independently as well as jointly. Results from application of POEMS and ITS show improvement in energy consumption and travel times respectively when compared to the respective baseline scenarios. Our conclusion is that there are promising synergistic benefits to travel time and energy efficiency when POEMS and ITS are combined.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Macroscale and Nanoscale Photoelectrochemical Behavior of p-Type Si(111) Covered by a Single Layer of Graphene or Hexagonal Boron Nitride

Two-dimensional (2D) materials may enable a general approach to the introduction of a dipole at a semiconductor surface as well as control over other properties of the double layer at a semiconductor/liquid interface. Vastly different properties can be found in the 2D materials currently studied due in part to the range of the distribution of density-of-states. In this work, the open-circuit voltage (V oc ) of p-Si–H, p-Si/Gr (graphene), and p-Si/h-BN (hexagonal boron nitride) in contact with a series of one-electron outer-sphere redox couples was investigated by macroscale measurements as well as by scanning electrochemical cell microscopy (SECCM). The band gaps of Gr and h-BN (0–5.97 eV) encompass the wide range of band gaps for 2D materials, so these interfaces (p-Si/Gr and p-Si/h-BN) serve as useful references to understand the behavior of 2D materials more generally. The value of Voc shifted with respect to the effective potential of the contacting solution, with slopes (ΔV oc /ΔE Eff ) of -0.27 and -0.38 for p-Si/Gr and p-Si/h-BN, respectively, indicating that band bending at the p-Si/h-BN and p-Si/Gr interfaces responds at least partially to changes in the electrochemical potential of the contacting liquid electrolyte. Additionally, SECCM is shown to be an effective method to interrogate the nanoscale photoelectrochemical behavior of an interface, showing little spatial variance over scales exceeding the grain size of the CVD-grown 2D materials in this work. The measurements demonstrated that the polycrystalline nature of the 2D materials had little effect on the results and confirmed that the macroscale measurements reflected the junction behavior at the nanoscale.

2D material↗

DOE OSTI2024

Towards non-contact pollution monitoring in sewers with hyperspectral imaging

Monitoring water quality in sewers is challenging, particularly because state-of-the-art technologies require contact with the raw wastewater. The presence of fat, oil, grease, and solids makes automated grab sampling difficult and causes sensor fouling. To overcome these limitations, non-contact methods based on light reflectance, such as hyperspectral imaging (HSI), are gaining attention. However, HSI has never been tested for raw wastewater. To assess its accuracy for measuring pollution, we developed a laboratory setup and performed targeted experiments with a combination of raw and diluted wastewater, as well as synthetic turbidity stock solutions. We measured seven pollution variables: chemical oxygen demand, turbidity, dissolved organic compounds, ammonium, total nitrogen, phosphate, and sulphates. We used automated pixel selection and partial least squares regression to retrieve pollution information from the hyperspectral images. Our results, based on 144 samples, suggest that HSI can estimate pollution levels with a precision in the range of state-of-the-art absorbance spectrophotometric methods. Additionally, we found that the combination of pixel and wavelength selection, enabled by the hyperspectral data structure, significantly influences the performance of partial least square modelling. Overall, our findings indicate that HSI is a promising technology for non-contact monitoring of water quality in raw wastewater.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Unveiling the star formation history of the Upper Scorpius association through its kinematics

ABSTRACT Stellar associations can be discerned as overdensities of sources not only in the physical space but also in the velocity space. The common motion of their members, gradually eroded by the galactic tidal field, is partially reminiscent of the initial kinematic structure. Using recent data from Gaia EDR3, combined with radial velocities from GALAH and APOGEE, we traced back the present positions of stars belonging to Upper Scorpius (USCO), a subgroup of Scorpius–Centaurus, the nearest OB association. About one half of the subgroup (the ‘clustered’ population) appears composed of many smaller entities, which were in a more compact configuration in the past. The presence of a kinematic duality is reflected into an age spread between this younger clustered population and an older diffuse population, in turn confirmed by a different fraction fD of disc-bearing stars (fD = 0.24 ± 0.02 versus fD = 0.10 ± 0.01). Star formation in USCO appears to have lasted more than 10 Myr and proceeded in small groups that, after a few Myr, dissolve in the field of the older population but retain for some time memory of their initial structure. The difference of ages inferred through isochrones and kinematics, in this regard, could provide a powerful tool to quantify the time-scale of gas removal.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Heterogeneous and Framework-Bound Copper Species Contribute to Catalytic Partial Methane Oxidation in Cu–Chabazite Zeolites

The relationship between continuous partial methane oxidation (PMO) rates and Cu site speciation in Cu-CHA zeolite catalysts is explored through differential rate measurements across a series of samples of varying compositions combined with density functional theory, first-principles thermodynamics, and statistical models that characterize Cu speciation. Under continuous PMO conditions (573 K, 0.07 kPa O 2 , 3 kPa H 2 O), Cu ions are shown to anchor to the CHA framework in both monomeric (Z 2 Cu and Z 2 CuH 2 O) and dimeric (O- and OH-bridged Cu) forms that are sensitive to the identity of the local framework anchoring site. Consequently, across the studied compositional range, Cu-CHA catalysts are predicted to contain a mixture of monomeric and dimeric Cu sites. Cu-normalized CH 3 OH formation rates extrapolated to zero conversion reflect contributions from multiple site types. Predicted CH 3 OH formation rates indicate that the Cu site reactivity toward CH 4 is influenced by zeolite composition and is likely limited by the reduction half-cycle.

03 NATURAL GAS↗

DOE OSTI2025

Dehydration of Methyl Lactate on Alkali Cation-Exchanged Faujasite: Effects of Metal Cation Identity and Water Pressure

Turnover rates for the catalytic dehydration of methyl lactate (ML) over ion-exchanged faujasite (FAU) catalysts depend on the identity of alkali metal cations (Na + , K + , Cs + ) and local solvation effects. Analysis of rate measurements and in situ infrared spectroscopy gives evidence that the reaction involves kinetically relevant dissociation of adsorbed methyl lactate upon alkali metal cations. This process involves concerted methyl transfer to the surface and dissociation of the alkali metal from the framework, which occurs at cationic active sites that remain predominantly unoccupied under relevant conditions (0.5–10 kPa ML, 0.5–15 kPa H 2 O, 563–583 K). Despite the mechanistic similarities, apparent activation enthalpies (ΔH app ‡ ) decrease linearly (47 kJ mol –1 from Na + to Cs + ) with ionization energy and cationic radius, and apparent activation entropies (ΔS app ‡ ) decrease 74 J mol –1 K –1 . These trends reflect electrostatic interactions that stabilize the cations to the anionic sites on the zeolite: stronger association between these charges leads to increasingly endothermic processes to displace the alkali metal to form a cationic methoxy and an intrapore metal lactate intermediate. Water physisorption measurements suggest alkali metal ions bind superstoichiometric quantities of water within FAU pores, and in situ infrared spectra suggest the concerted adsorption of ML requires reorganization of this water. Consequently, these processes introduce entropic gains that partially offset entropy losses associated with ML adsorption. Hence, turnover rates differ only by a factor of 2 among Na-, K-, and Cs-FAU at 573 K (ΔΔG app ‡ = 5 kJ mol –1 ). These findings demonstrate the interplay of alkali metal ions with zeolite active sites and intrapore water clusters for ML dehydration, indicating that these interactions can be leveraged to deliver optimal performance under different reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Lithological controls on soil geochemistry and clay mineralogy across Spodosols in the coastal temperate rainforest of southeast Alaska

The interaction of similar soil forming factors with different parent materials determines soil chemical weathering, influencing soil processes and properties. In the coastal temperate rainforests of southeast Alaska, Spodosols is the dominant soil order in well-drained parent materials regardless of the lithology. Yet, the role of lithology on chemical weathering, base cation depletion, and mineral transformation during pedogenesis remains elusive. Here, we established a lithosequence comprised of soils derived from tonalite, phyllite, slate, and metavolcanic rocks to test the hypothesis that despite the soils in southeast Alaska presenting similar taxonomy and morphology, the influence of lithology in chemical weathering intensity and mineralogy can be detected. We evaluated physicochemical properties, clay mineralogy, Fe-Al oxides, chemical weathering, and elemental mass balance on eleven Spodosols sampled along the lithosequence. We also propose a new weathering index, the Weathering Index for Spodosols (WISP), suitable to evaluate the weathering degree of soils with Al mobility and base-rich parent materials. This index fills a gap in traditional weathering indices that uses Al as an immobile element and/or does not evaluate the leaching of main base cations. We found the pedons across the lithosequence expressed similar physicochemical properties, with predominantly thick profiles, presenting andic properties, relatively thick spodic horizons, and thin E horizons. Podzolization imposed similar mineral transformation trends, mainly dissolution of chlorite, mica alteration to interstratified mica-vermiculite, and formation of smectite in E horizons. Kaolinite was detected in the soils from all lithologies, but only in trace amounts in phyllite soils. Fe oxides depth distribution was similar but with a higher concentration in the slate (44.5 ± 4.2 g/kg), followed by metavolcanic (31.6 ± 4.0 g/kg), phyllite (27.9 ± 3.8 g/kg), and tonalite soils (19.9 ± 5.7 g/kg) and predominantly as organometallic complexes (extracted by Na-pyrophosphate). The stronger weathering of chlorite and mica in the E horizons was reflected in larger losses of Mg and K, while Ca and Na were more depleted in the spodic horizons, suggesting plagioclase weathering. Slate soils were the most depleted in base cations, followed by phyllite, tonalite, and metavolcanic soils. The more depleted status of slate soils was supported by the higher WISP values (WISP = 62), followed by phyllite (WISP = 55), tonalite (WISP = 53), and metavolcanic soils (WISP = 45). Our results demonstrated that lithology controlled elemental depletion intensities, Fe oxide concentrations, and partially the clay fraction mineralogy in addition to podzolization acting as a dominant pedogenic process across all sites. These findings advance our understanding of the role of lithology on soil mineralogy/geochemistry that impacts critical soil functions, such as the soil carbon cycle, elemental fluxes, organo-mineral interactions, and solid-solution reactions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Speculations on the W-mass measurement at CDF*

Abstract The W mass determination at the Tevatron CDF experiment reported a deviation from the SM expectation at the 7 σ level. We discuss a few possible interpretations and their collider implications. We perform electroweak global fits under various frameworks and assumptions. We consider three types of electroweak global fits in the effective-field-theory framework: the S - T , S - T - , and eight-parameter flavor-universal one. We discuss the amounts of tensions between different measurements reflected in these fits and the corresponding shifts in central values of these parameters. With these electroweak fit pictures in hand, we present a few different classes of models and discuss their compatibility with these results. We find that while explaining the discrepancy, the single gauge boson extensions face strong LHC direct search constraints unless the is fermiophobic (leptophobic), which can be realized if extra vector fermions (leptons) mix with the SM fermions (leptons). Vector-like top partners can partially generate the needed shift to the electroweak observables. The compatibility with the top squark is also studied in detail. We find that the non-degenerate top squark soft masses enhance the needed operator coefficients, enabling an allowed explanation compatible with current LHC measurements. Overall, more theoretical and experimental developments are highly in demand to reveal the physics behind this discrepancy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

The dynamic restructuring of bimetallic catalysts plays a crucial role in their catalytic activity and selectivity. In particular, catalyst pretreatment with species such as carbon monoxide and oxygen has been shown to be an effective strategy for tuning the surface composition and morphology. Mechanistic and kinetic understanding of such restructuring are fundamental to the chemistry and engineering of surface active sites but have remained challenging due to the large structural, chemical, and temporal degrees of freedom. Here, we combine time-resolved temperature-programmed infrared reflection absorption spectroscopy, ab initio thermodynamics, and machine-learning molecular dynamics to uncover previously unidentified timescale and kinetic parameters of in situ restructuring in Pd/Au(111), a highly relevant model system for dilute Pd-in-Au nanoparticle catalysts. The key innovation lies in utilizing CO not only as a chemically sensitive probe of surface Pd, but also as an agent that induces restructuring of the surface. Upon annealing in vacuum, as-deposited Pd islands became encapsulated by Au and partially dissolved into the subsurface, leaving behind isolated Pd monomers on the surface. Subsequent exposure to 0.1 mbar CO enabled Pd monomers to repopulate the surface up to 373 K, above which complete Pd dissolution occurred by 473 K, with apparent activation energies of 0.14 and 0.48 eV, respectively. Furthermore, these restructuring processes occurred over the span of ~1000 s at a given temperature. Such a minute-timescale dynamics not only elucidates the fluxional nature of alloy catalysts but also presents an opportunity to fine-tune the surface at moderate temperature and pressure conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

CoSn-type NiIn1–xSbx (0 ≤ x ≤ 0.17): Site-Selective Substitution, Electronic Structure, Chemical Bonding, and Structural Transformation

CoSn-type intermetallic compounds have emerged as a model platform for Kagome-derived flat-band physics, where subtle chemical perturbations can strongly influence electronic structure and phase stability. Here, we present a combined experimental and theoretical study of Sb-substitution in CoSn-type NiIn1–xSbx (0 ≤ x ≤ 0.17) to elucidate the interplay between site selectivity, solubility limit, chemical bonding, and electronic structure. Rietveld refinements on Neutron powder diffraction data confirmed the selective Sb-substitution at the electron-rich In2 (2d) site forming the honeycomb substructure, while the In1 (1a) site within the Kagome layer remains exclusively occupied by In. Density functional theory (DFT) calculations revealed that pristine CoSn-type NiIn hosts Ni 3d-dominated flat bands near the Fermi level (EF), originating from the Kagome-like Ni substructure. Partial replacement of In by Sb within the honeycomb layer alters these flat-band features below EF, reducing the density of states and suppressing the flat-band topology near the Fermi level. Orbital-resolved electronic structure and chemical-bonding analyses show that Sb-substitution enhances Ni-p-block (In/Sb) covalency and optimizes charge compensation, stabilizing the CoSn-type structure up to the solubility limit x ≈ 0.17. Beyond the limit, the higher-Sb compositions show satellite reflections consistent with an incommensurately modulated phase. These results establish a link between site-selective chemical substitution, bonding optimization, and flat-band electronic structure evolution, providing fundamental insights into how chemical substitution influences the electronic properties of Kagome-based intermetallic compounds.

Roy, Nilanjan [National Institute of Technology Si↗