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At least 181 records · Page 10

Solar–Driven CO 2 Conversion via Optimized Photothermal Catalysis in a Lotus Pod Structure

Photothermal CO 2 reduction is one of the most promising routes to efficiently utilize solar energy for fuel production at high rates. However, this reaction is currently limited by underdeveloped catalysts with low photothermal conversion efficiency, insufficient exposure of active sites, low active material loading, and high material cost. Herein, we report a potassium-modified carbon-supported cobalt (K + –Co–C) catalyst mimicking the structure of a lotus pod that addresses these challenges. As a result of the designed lotus-pod structure which features an efficient photothermal C substrate with hierarchical pores, an intimate Co/C interface with covalent bonding, and exposed Co catalytic sites with optimized CO binding strength, the K + –Co–C catalyst shows a record-high photothermal CO 2 hydrogenation rate of 758 mmol gcat –1 h –1 (2871 mmol gCo –1 h –1 ) with a 99.8 % selectivity for CO, three orders of magnitude higher than typical photochemical CO 2 reduction reactions. Here, we further demonstrate with this catalyst effective CO 2 conversion under natural sunlight one hour before sunset during the winter season, putting forward an important step towards practical solar fuel production.

36 MATERIALS SCIENCE↗

Modeling of particle transport, neutrals and radiation in magnetically-confined plasmas with Aurora

In this work, we present Aurora, an open-source package for particle transport, neutrals and radiation modeling in magnetic confinement fusion plasmas. Aurora's modern multi-language interface enables simulations of 1.5D impurity transport within high-performance computing frameworks, particularly for the inference of particle transport coefficients. A user-friendly Python library allows simple interaction with atomic rates from the Atomic Data and Atomic Structure database as well as other sources. This enables a range of radiation predictions, both for power balance and spectroscopic analysis. We discuss here the superstaging approximation for complex ions, as a way to group charge states and reduce computational cost, demonstrating its wide applicability within the Aurora forward model and beyond. Aurora also facilitates neutral particle analysis, both from experimental spectroscopic data and other simulation codes. Leveraging Aurora's capabilities to interface SOLPS-ITER results, we demonstrate that charge exchange is unlikely to affect the total radiated power from the ITER core during high performance operation. Finally, we describe the ImpRad module in the one modeling framework for integrated task framework, developed to enable experimental analysis and transport inferences on multiple devices using Aurora.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

LiG Metrology, Correlated Error, and the Integrity of the Global Surface Air-Temperature Record

The published 95% uncertainty of the global surface air-temperature anomaly (GSATA) record through 1980 is impossibly less than the 2σ = ±0.25 °C lower limit of laboratory resolution of 1 °C/division liquid-in-glass (LiG) thermometers. The ~0.7 °C/century Joule-drift of lead- and soft-glass thermometer bulbs renders unreliable the entire historical air-temperature record through the 19th century. A circa 1900 Baudin meteorological spirit thermometer bulb exhibited intense Pb X-ray emission lines (10.55, 12.66, and 14.76 keV). Uncorrected LiG thermometer non-linearity leaves 1σ = ±0.27 °C uncertainty in land-surface air temperatures prior to 1981. The 2σ = ±0.43 °C from LiG resolution and non-linearity obscures most of the 20th century GSATA trend. Systematic sensor-measurement errors are highly pair-wise correlated, possibly across hundreds of km. Non-normal distributions of bucket and engine-intake difference SSTs disconfirm the assumption of random measurement error. Semivariogram analysis of ship SST measurements yields half the error difference mean, ±½Δε 1,2, not the error mean. Transfer-function adjustment following a change of land station air-temperature sensor eliminates measurement independence and forward-propagates the antecedent uncertainty. LiG resolution limits, non-linearity, and sensor field calibrations yield GSATA mean ±2σ RMS uncertainties of, 1900–1945, ±1.7 °C; 1946–1980, ±2.1 °C; 1981–2004, ±2.0 °C; and 2005–2010, ±1.6 °C. Finally, the 20th century (1900–1999) GSATA, 0.74 ± 1.94 °C, does not convey any information about rate or magnitude of temperature change.

54 ENVIRONMENTAL SCIENCES↗

Solar‐Driven CO 2 Conversion via Optimized Photothermal Catalysis in a Lotus Pod Structure

Abstract Photothermal CO 2 reduction is one of the most promising routes to efficiently utilize solar energy for fuel production at high rates. However, this reaction is currently limited by underdeveloped catalysts with low photothermal conversion efficiency, insufficient exposure of active sites, low active material loading, and high material cost. Herein, we report a potassium‐modified carbon‐supported cobalt (K + −Co−C) catalyst mimicking the structure of a lotus pod that addresses these challenges. As a result of the designed lotus‐pod structure which features an efficient photothermal C substrate with hierarchical pores, an intimate Co/C interface with covalent bonding, and exposed Co catalytic sites with optimized CO binding strength, the K + −Co−C catalyst shows a record‐high photothermal CO 2 hydrogenation rate of 758 mmol g cat −1 h −1 (2871 mmol g Co −1 h −1 ) with a 99.8 % selectivity for CO, three orders of magnitude higher than typical photochemical CO 2 reduction reactions. We further demonstrate with this catalyst effective CO 2 conversion under natural sunlight one hour before sunset during the winter season, putting forward an important step towards practical solar fuel production.

Wang, Hongmin↗

Preservation of kinetics parameters generated by Monte Carlo calculations in two-step deterministic calculations

The generation of accurate kinetic parameters such as mean generation time Λ and effective delayed neutron fraction β eff via Monte Carlo codes is established. Employing these in downstream deterministic codes warrants another step to ensure no additional error is introduced by the low-order transport operator when computing forward and adjoint fluxes for bilinear weighting of these parameters. Another complexity stems from applying superhomogenization (SPH) equivalence in non-fundamental mode approximations, where reference and low-order calculations rely on a 3D full core model. In these cases, SPH factors can optionally be computed for only part of the geometry while preserving reaction rates and K-effective, but the impact of such approximations on kinetics parameters has not been thoroughly studied. This paper aims at studying the preservation of bilinearly-weighted quantities in the Serpent–Griffin calculation procedure. Diffusion and transport evaluations of IPEN/MB-01, Godiva, and Flattop were carried out with the Griffin reactor physics code, testing available modeling options using Serpent-generated multigroup cross sections and equivalence data. Verifying Griffin against Serpent indicates sensitivities to multigroup energy grid selection and regional application of SPH equivalence, introducing significant errors; these were demonstrated to be reduced through the use of a transport method together with a finer energy grid.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

How directed evolution reshapes the energy landscape in an enzyme to boost catalysis

Two steps forward—now look back Whether designed computationally or uncovered in activity screening, enzymes repurposed for biocatalysis rarely start at the peak of proficiency. However, directed evolution can in some cases increase catalytic efficiency of a poor enzyme by many orders of magnitude. Otten et al. used a suite of biochemical techniques to investigate the origins of rate enhancement in a previously evolved model enzyme. Two conformational states are present in the initial, computationally designed enzyme, but only one is active. Shifting the population toward the active state is one factor in increasing catalytic efficiency during evolution. Single mutations do not greatly increase activity, but the synergistic combination of just two out of 17 substitutions can provide most of the rate enhancement seen in the final, evolved enzyme. Science , this issue p. 1442

Science & Technology - Other Topics↗

Forward rapidity $J/ψ$ production as a function of charged-particle multiplicity in pp collisions at $\sqrt{s}$ = 5.02 and 13 TeV

The production of J/ψ is measured as a function of charged-particle multiplicity at forward rapidity in proton-proton (pp) collisions at center-of-mass energies $\sqrt{s}$ = 5.02 and 13 TeV. The J/ψ mesons are reconstructed via their decay into dimuons in the rapidity interval (2.5 < y < 4.0), whereas the charged-particle multiplicity density (dN ch /dη) is measured at midrapidity (|η| <; 1). The production rate as a function of multiplicity is reported as the ratio of the yield in a given multiplicity interval to the multiplicity-integrated one. This observable shows a linear increase with charged-particle multiplicity normalized to the corresponding average value for inelastic events (dN ch /dη/$\langle$dN ch /dη$\rangle$), at both the colliding energies. Measurements are compared with available ALICE results at midrapidity and theoretical model calculations. First measurement of the mean transverse momentum ($\langle$p T $\rangle$) of J/ψ in pp collisions exhibits an increasing trend as a function of dN ch /dη/$\langle$dN ch /dη$\rangle$ showing a saturation towards high charged-particle multiplicities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Mahakala: A Python-based Modular Ray-tracing and Radiative Transfer Algorithm for Curved Spacetimes

We introduce Mahakala, a Python-based, modular, radiative ray-tracing code for curved spacetimes. We employ Google's JAX framework for accelerated automatic differentiation, which can efficiently compute Christoffel symbols directly from the metric, allowing the user to easily and quickly simulate photon trajectories through non-Kerr spacetimes. JAX also enables Mahakala to run in parallel on both CPUs and GPUs. Mahakala natively uses the Cartesian Kerr–Schild coordinate system, which avoids numerical issues caused by the pole in spherical coordinate systems. We demonstrate Mahakala's capabilities by simulating 1.3 mm wavelength images (the wavelength of Event Horizon Telescope observations) of general relativistic magnetohydrodynamic simulations of low-accretion rate supermassive black holes. The modular nature of Mahakala allows us to quantitatively explore how different regions of the flow influence different image features. We show that most of the emission seen in 1.3 mm images originates close to the black hole and peaks near the photon orbit. We also quantify the relative contribution of the disk, forward jet, and counterjet to 1.3 mm images.

79 ASTRONOMY AND ASTROPHYSICS↗

Groundwater Circulation Within the Mountain Block: Combining Flow and Transport Models With Magnetotelluric Observations to Untangle Its Nested Nature

Abstract Mountains are vital water sources for humans and ecosystems, continuously replenishing lowland aquifers through surface runoff and mountain recharge. Quantifying these fluxes and their relative importance is essential for sustainable water resource management. However, our mechanistic understanding of the flow and transport processes determining the connection between the mountain block and the basin aquifer remains limited. Traditional conceptualizations assume groundwater circulation within the mountain block is predominantly shallow. This view neglects the role of deep groundwater flowpaths significantly contributing to the water, solute, and energy budgets. Overcoming these limitations requires a holistic characterization of the multiscale nature of groundwater flow along the mountain‐to‐valley continuum. As a proof‐of‐concept, we use a coupled groundwater flow and transport model to design a series of numerical experiments that explore the role of geology, topography, and weathering rates in groundwater circulation and their resulting resistivity patterns. Our results show that accumulating solutes near stagnation zones create contrasting electrical resistivity patterns that separate local, intermediate, and regional flow cells, presenting a target for magnetotelluric observations. To demonstrate the sensitivity of magnetotelluric data to features in our resistivity models, we use the MARE2DEM electromagnetic modeling code to perform forward and inverse simulations. This study highlights the potential of magnetotelluric surveys to image the resistivity structure resulting from multiscale groundwater circulation through relatively impervious crystalline basement rocks in mountainous terrains. This capability could change our understanding of the critical zone, offering a holistic perspective that includes deep groundwater circulation and its role in conveying solutes and energy.

54 ENVIRONMENTAL SCIENCES↗

Times (and the Grid) are A-Changin'

<p style="text-align: left;"><span style="background-color: rgb(255, 255, 255); font-family: &quot;Neue Plak&quot;, -apple-system, BlinkMacSystemFont, Roboto, &quot;Helvetica Neue&quot;, Helvetica, Tahoma, Arial, sans-serif; font-size: 16px; color: rgb(111, 114, 135);">This webinar highlighted two datasets that provide forward-looking projections of electric grid GHG emissions for the United States. These data sets were created to help present-day analyses and decision-support tools incorporate what we know about the ongoing evolution of the U.S. electric grid.</span><p style="text-align: left;"><br><p style="text-align: left;"><span style="background-color: rgb(255, 255, 255); font-family: &quot;Neue Plak&quot;, -apple-system, BlinkMacSystemFont, Roboto, &quot;Helvetica Neue&quot;, Helvetica, Tahoma, Arial, sans-serif; font-size: 16px; color: rgb(111, 114, 135);">Additionally, the webinar compared these two databases to other data sources to summarize differences (i.e., attributional versus consequential emissions rates, age and source of underlying data, regionalization approach, and boundary conditions) and highlighted the value and need for expert guidance when an analyst or developer is choosing how to represent electric-sector GHG emissions.</span><p style="text-align: left;"><br><p style="text-align: left;"><span style="background-color: rgb(255, 255, 255); font-family: &quot;Neue Plak&quot;, -apple-system, BlinkMacSystemFont, Roboto, &quot;Helvetica Neue&quot;, Helvetica, Tahoma, Arial, sans-serif; font-size: 16px; color: rgb(111, 114, 135);">This webinar was intended to set the stage for ACLCA roundtable events to further discuss these issues.</span>

Jamieson, Matthew↗

Fast Kinetics Design for Solid‐State Battery Device

Abstract Fast kinetics of solid‐state batteries at the device level is not adequately explored to achieve fast charging and discharging. In this work, a leap forward is achieved for fast kinetics in full cells with high cathode loading and areal capacity. This kinetic improvement is achieved by designing a hierarchical structure of electrode composites. In the cathode, the authors’ design enables high areal capacities above 3 mAh cm −2 to be stably cycled at high current densities of ≈13–40 mA cm −2 , yielding a C‐rate from 5 to 10 C. In the anode, the authors’ design breaks the common rule of the negative correlation between critical C‐rate and the discharge voltage that is observed in most other anodes. The overall design enables the fast cycling of such batteries for over 4000 cycles at room temperature and 5 C charge‐rate. The design principles unveiled by this work help to understand critical kinetic processes in battery devices that limit the fast cycling at high cathode loading and speed up the design of high‐performance solid‐state batteries.

Wang, Yichao↗

Strong constraints on the b → sγ photon polarisation from B0 → K*0e+e-decays

An angular analysis of the B 0 → K* 0 e + e - decay is performed using a data sample corresponding to an integrated luminosity of 9 fb - 1 of pp collisions collected with the LHCb experiment. The analysis is conducted in the very low dielectron mass squared ( q 2 ) interval between 0 . 0008 and 0 . 257 GeV 2 , where the rate is dominated by the B 0 → K * 0 γ transition with a virtual photon. The fraction of longitudinal polarisation of the K * 0 meson, F L , is measured to be F L = (4 . 4 ± 2 . 6 ± 1 . 4)%, where the first uncertainty is statistical and the second systematic. The \( {A}_{\mathrm{T}}^{\mathrm{Re}} \) observable, which is related to the lepton forward-backward asymmetry, is measured to be \( {A}_{\mathrm{T}}^{\mathrm{Re}} \) = - 0 . 06 ± 0 . 08 ± 0 . 02. The \( {A}_{\mathrm{T}}^{(2)} \) and \( {A}_{\mathrm{T}}^{\mathrm{Im}} \) transverse asymmetries, which are sensitive to the virtual photon polarisation, are found to be \( {A}_{\mathrm{T}}^{(2)} \) = 0 . 11 ± 0 . 10 ± 0 . 02 and \( {A}_{\mathrm{T}}^{\mathrm{Im}} \) = 0 . 02 ± 0 . 10 ± 0 . 01. The results are consistent with Standard Model predictions and provide the world’s best constraint on the b → sγ photon polarisation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modeling and mitigating airborne pathogen risk factors in school buses

Computational fluid dynamics (CFD) models were developed to simulate the impact of different ventilation scenarios on airborne exposure risks in a 72-passenger school bus. Here, scenarios and factors that were investigated included a moving vs. stationary bus, impacts of a heating unit within the bus, and impacts of alternative ventilation scenarios with different combinations of openings (e.g., windows, door, emergency hatch). Results of the simulations showed that when the bus was stationary, use of the heater increased receptor concentrations unless there was another opening. When the bus was moving, simulations with at least two sets of openings separated from each other in the forward and aft directions produced a through-flow condition that reduced concentrations via dilution from outside air by a factor of ten or more. A single opening in a moving bus generally increased concentrations throughout the cabin due to increased mixing with minimal ventilation. The cumulative exposure risk (time-averaged concentrations) was found to be inversely correlated to the air exchange rate. Stationary and moving-bus scenarios that yielded above ~20 air changes per hour resulted in the lowest cumulative exposures. Recommendations from this study were implemented in new safety and operating procedures by the Albuquerque Public Schools Transportation Center.

60 APPLIED LIFE SCIENCES↗

Understanding the impact of nuclear-data covariances on various integral responses using adjustment

The EUCLID (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) project created a library of sensitivities for nine different integral responses with respect to nuclear data. These integral responses were obtained from measurements at LLNL (Lawrence Livermore National Laboratory) pulsed spheres, critical and sub-critical assemblies. At the same time, covariances for ENDF/B-VIII.0 were processed at LANL (Los Alamos National Laboratory). The combination of these data allow us to study the impact of nuclear-data covariances on various integral responses, either by forward-propagating covariances via sensitivities, or by using nuclear data, integral responses, and sensitivities for adjustment. Here, we will present: the impact of 1 H, 9 Be, 12 C, 27 Al, 56 Fe, 235,238 U, and 239,240 Pu ENDF/B-VIII.0 covariances on simulated bounds of the following integral responses: LLNL pulsed-spheres neutron-leakage spectra, the effective neutron multiplication factor, reaction rates, and reactivity coefficients of ICSBEP critical assemblies. Also, adjustment results with the same nuclear-data covariances and responses will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evaluation of PBR Spent Fuel Criticality and Dose Rate Compliance for Storage and Transportation

Spent tri-structural isotropic (TRISO)–based fuels have a strong track record in storage and transportation without documented incidents. This work seeks to reduce uncertainty to aid in more informed spent fuel management of TRISO-based fuels by modeling both fresh and spent pebble bed reactor (PBR) fuel and comparing the results to the regulatory standards from 10 CFR 71. SCALE was used for all modeling due to it having fast and accurate methods for handling PBR fuel modeling, as well as having an efficient method for shielding calculations in monaco with automated variance reduction using importance calculations (MAVRIC), which utilizes the consistent adjoint-driven importance sampling (CADIS) and the forward-weighted consistent adjoint-driven importance sampling (FW-CADIS) methods. KENO-VI was used for all criticality calculations, TSUNAMI was used for uncertainty quantification on k-effective, TRITON and the Oak Ridge isotope generation code (ORIGEN) were both used for depletion of the fuel, and MAVRIC was used for shielding calculations. For criticality assessments, this study focused on the requirement that the value of the neutron multiplication factor, k-effective (k-eff), would not exceed a peak value of 0.95, including uncertainty, with 95% confidence. Criticality was initially examined by modeling fresh fuel from three different designs—HTR-10 fuel, PBMR-400 fuel, and demonstration fuel representative of a TRISO-fueled modern high-temperature gas reactor (HTGR) design, henceforth referred to as Demo HTGR—and placing them into various sized containers with conditions described in 10 CFR 71 to quantify the peak k-eff state. When the peak value of 0.95 k-eff was exceeded, mitigation methods were examined in those scenarios. Burnup credit, pebble displacement in areas of strong neutron multiplication, and random pebble replacement using pebbles of various compositions and replacement fractions were examined. In summary, the criticality of PBR fuels can be well accounted for by restricting container size, taking credit for burnup, or by displacing/replacing pebbles. Uncertainty of the k-eff due to nuclear data uncertainties was recorded at ~0.6644%Δk/k, or roughly 664% mil (pcm). The nuclear data–induced uncertainty was relatively small and should not require significant modification in the design to be accounted for. Revisions to the evaluated nuclear data file values have been shown to have a larger impact than nuclear data–induced uncertainty. For dose rate aspects, U.S. Nuclear Regulatory Commission regulations require a maximum dose rate of 10 millirem per hour (mrem/h) at 2 meters. In examining the dose rate behavior of spent PBR fuel, the representative Demo HTGR fuel was modeled exclusively due to it possessing the highest target burnup of the examined fuels. Equilibrium cycle modeling methods were used to produce a higher-fidelity discharge isotopic composition than simple assumptions, such as reflected pebbles. The discharge composition was used as a source term in the fixed-source transport shielding calculations, and dose rates were calculated at 2 m for the shortest possible cooling time. The low concentration of fuel material led to dose rates that were in line with regulatory limits, despite the high burnup when compared to traditional light water reactor fuels. In conclusion, the methods employed in this study would require more work to further verify and validate and are limited to the criticality and dose rate analyses performed.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Microemulsions: Breakthrough Electrolytes for Redox Flow Batteries

Aqueous and non-aqueous redox flow batteries (RFBs) have limited energy and current densities, respectively, due to the nature of the electrolytes. New approaches to electrolyte design are needed to improve the performance of RFBs. In this work, we combined a highly conductive aqueous phase and an organic redox-active phase in a microemulsion to formulate a novel RFB electrolyte. As a proof-of-concept, we demonstrate an RFB using this microemulsion electrolyte with maximum current density of 17.5 mA·cm −2 with a 0.19 M posolyte and 0.09 M negolyte at a flow rate of only ∼2.5 ml·min −1 , comparable to early vanadium electrolyte RFBs at similar flow rates on a per molar basis. The novel active negolyte component is an inexpensive oil-soluble vitamin (K 3 ). By combining aqueous and organic phases, the solvent potential window and energy density may be increased without sacrificing current density and new redox couples may be accessed. Microemulsion electrolytes show great promise for improved performance and increased energy densities in aqueous RFBs but the path forward is complex. We end with discussion of areas that need work to achieve the potential of these electrolytes.

25 ENERGY STORAGE↗

Forward Pixel Detector for the Phase 2 Upgrade of CMS And Module Testing at UIC

High-Luminosity Large Hadron Collider (HL-LHC) upgrade aims to increase performance. In order to efficiently handle the larger particle flux and increased radiation, an upgrade is planned for the inner Tracker of the Compact Muon Solenoid (CMS) detector, which is located at the innermost part of the CMS. To efficiently reconstruct and track particles, the existing pixel tracker will be upgraded with novel sensors, readout chips, and front-end electronics designed to handle increased data rates. These improvements will allow the detector to track particles more precisely. In the United States, we are working on assembling new sensor modules to be inserted into disks, referred to as TFPX, for installation in the CMS detector for the HL-LHC era. We are currently testing the prototype of TFPX modules to ensure the upgrade is carried out in the best way possible. The University of Ilinois Chicago has been tasked with testing the final versions of the TFPX sensor modules before they are sent to CERN to be installed into the CMS detector. This work is supported by NSF.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗