High-throughput evaluation of half-metallicity of Co 2 MnSi Heusler alloys using composition-spread films and spin-integrated hard X-ray photoelectron spectroscopy
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Toyama, Ryo [Magnetic Functional Device Group, Res↗
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RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models
Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the available structural landscape. Rapid growth of both experimental and computational structures has increased the need for powerful yet accessible search tools that serve a broad and diverse scientific community. Herein, we describe a redesigned RCSB Protein Data Bank RCSB.org Advanced Search capability that supports intuitive discovery of 3D structures through a unified interface. This interface integrates annotation‐, sequence‐, and 3D structure‐based searches, embeds an interactive 3D viewer, and incorporates curated biological knowledge, such as catalytic site definitions from Mechanism and Catalytic Site Atlas and ligand‐guided structural motifs, for constructing geometry‐driven queries. A new Chemical Search tool allows definition of chemical queries via an integrated drawing tool or standard identifiers, seamlessly combining them with annotation filters. By allowing query definition directly within spatial and chemical contexts, these search interfaces reduce the need for detailed knowledge of residue numbering, chain identifiers, or external cheminformatics software. This capability enables efficient exploration of structures, chemical diversity, and structure–function relationships across all life domains. The redesigned interfaces can be accessed directly at rcsb.org/search/advanced for Advanced Search and rcsb.org/search/chemical for Chemical Search.
Rose, Yana [Research Collaboratory for Structural ↗
Impact of Changes in ENDF/B-VII.1 and ENDF/B-VIII.0 235U Nuclear Data Indicated by NDSE Studies on LLNL Pulsed Sphere Simulations
A recent journal article by J.A. Gomez et al. measured gamma-ray die-off curves of three subcritical static highly-enriched uranium (HEU) assemblies driven by an external neutron source with a new detector system. This new detector system was developed for being used in dynamically driven subcritical assemblies as part of the Neutron Diagnosed Subcritical Experiments (NDSE) program. Simulations of these die-off curves with various nuclear data and comparison to experimental data indicated that a decrease of the ENDF/B-VII.1 235 U(n,inl) cross section by a factor 0.8 and 0.85 for ENDF/B-VIII.0 would lead to better predictions of experimental data. Here, we test the proposed changes with another type of measurement response, namely neutron-leakage spectra emitted in LLNL pulsed sphere measurements. These spheres were pulsed by 14-MeV neutrons produced via the D+T reaction in their center. The proposed changes in nuclear data have a distinctly smaller impact on predicting pulsed-sphere neutron-leakage spectra than for the die-off curves; they lead to a worsened prediction of the inelastic valley of LLNL pulsed-sphere neutron spectra indicating that the proposed change could constitute a compensating error. Changes in the inelastic angular distributions along with the cross section might be worthwhile to study
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
AmeriFlux FLUXNET-1F US-xUN NEON University of Notre Dame Environmental Research Center (UNDE)
This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xUN NEON University of Notre Dame Environmental Research Center (UNDE). This is the FLUXNET version of the carbon flux data for the site US-xUN NEON University of Notre Dame Environmental Research Center (UNDE) produced by applying the standard ONEFlux (1F) software. Site Description - NEON's Domain 5 core site is located at the University of Notre Dame Environmental Research Center (UNDERC) East. Straddling the border between Northern Wisconsin and Michigan’s Upper Peninsula, the UNDERC property comprises approximately 7500 acres and is maintained as an environmental education and research facility. UNDERC also has 30 lakes comprising 1350 acres, including Crampton Lake, a NEON aquatics site. Region-wide logging for pine in the late 1800s and early to mid-1900's led to clear cutting of most forested areas on the property. The main parcel was donated to the University in the 1930s. Timber harvest continued into the 1950s and later, leaving a mixture of successional forest regrowth. Since the 1970s, the site has been minimally managed to maintain access for recreational, educational and research goals.
Network), NEON (National Ecological Observatory↗
How Bayesian methods can improve R -matrix analyses of data: The example of the d t reaction
The 3 H(d, n) 4 He reaction is of significant interest in nuclear astrophysics and nuclear applications. It is an important, early step in big-bang nucleosynthesis and a key process in nuclear fusion reactors. We use one- and two-level R-matrix approximations to analyze data on the cross section for this reaction at center-of-mass energies below 215 keV. We critically examine the data sets using a Bayesian statistical model that allows for both common-mode and additional point-to-point un- certainties. We use Markov Chain Monte Carlo sampling to evaluate this R-matrix-plus-statistical model and find two-level R-matrix results that are stable with respect to variations in the channel radii. The S factor at 40 keV evaluates to 25.36(19) MeV b (68% credibility interval). We discuss our Bayesian analysis in detail and provide guidance for future applications of Bayesian methods to R-matrix analyses. We also discuss possible paths to further reduction of the S-factor uncertainty.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
COnTORT: COmprehensive Transcriptomic ORganizational Tool for Simultaneously Retrieving and Organizing Numerous Gene Expression Data Sets from the NCBI Gene Expression Omnibus Database
We introduce COnTORT ( CO mprehensive T ranscriptomic OR ganizational T ool), a publicly available program that retrieves all available gene expression data and associated metadata for an organism from the National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) database. The data are compiled into text files that can be used for downstream bioinformatic applications.
Myers, Kevin S.↗
Nonperturbative Guiding Center Model for Magnetized Plasmas
Perturbative guiding center theory adequately describes the slow drift motion of charged particles in the strongly magnetized regime characteristic of thermal particle populations in various magnetic fusion devices. However, it breaks down for particles with large-enough energy. Here, we report on a data-driven method for learning a nonperturbative guiding center model from full-orbit particle simulation data. We show the data-driven model significantly outperforms traditional asymptotic theory in magnetization regimes appropriate for fusion-born α particles in stellarators, thus opening the door to nonperturbative guiding center calculations.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NuSTAR broad-band X-ray observation campaign of energetic pulsar wind nebulae in synergy with VERITAS, HAWC and Fermi gamma-ray telescopes
We report recent progress on the on-going NuSTAR observation campaign of 8 TeV-detected middle-aged pulsar wind nebulae (PWNe). This campaign constitutes a major part of our NuSTAR study of some of the most energetic TeV sources in our Galaxy detected by VERITAS and HAWC. NuSTAR is the first focusing X-ray telescope operating above 10 keV in space with sub-arcminute angular resolution. Broad-band X-ray imaging and spectroscopy data, obtained by NuSTAR, allow us to probe sub-PeV electron populations through detecting synchrotron X-ray radiation. Our targets include PeVatron candidates detected by HAWC, the Boomerang nebula, PWNe crushed by supernova remnant shocks (or relic PWNe) and G0.9‚0.1 in the Galactic Center. Combined with Fermi-LAT data and available TeV data, we aim to provide a complete, multi-wavelength view of a diverse class of middle-aged (~10–100 kyrs old) PWNe. Our NuSTAR analysis detected hard X-ray emission from the Eel and Boomerang PWNe and characterized their broad-band X-ray spectra most accurately. We plan to apply both time-evolution and multi-zone PWNe models to multi-wavelength spectral energy distribution (SED) data over the radio, X-ray, GeV and TeV bands. In this proceeding, we will review our observation campaign and discuss the preliminary results for some PWNe.
79 ASTRONOMY AND ASTROPHYSICS↗
UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary
This data was collected between October 12 and December 15 of 2021 at the University of New Hampshire (UNH) and Atlantic Marine Energy Center (AMEC) turbine deployment platform (TDP). This data set includes over 29 days of grid connected turbine operation during this 65 day time frame. The priority for this measurement campaign was to collect data while the turbine was electrically connected to the grid by means of a rectifier and inverter. The Fall_2021_UNH_Measurement_Timeline.png highlights when each instrument was functioning and the Fall_2021_UNH_Test_Log.jpg indicates the four main regions for analysis available from this measurement campaign. The TDP is a floating structure moored on the Portsmouth facing side of Memorial Bridge pier #2, which spans the Piscataqua River between Portsmouth, NH and Kittery, ME. The Piscataqua River connects the Great Bay Estuary to the Gulf of Maine and the river currents are dominated by tidal forcing with water velocities exceeding 2.5 m/s during spring ebb tides at this site which were previously characterized by Kaelin Chancey (Assessment Of The Localized Flow And Tidal Energy Conversion System At An Estuarine Bridge - UNH MS Thesis 2019). The turbine under test was a modified New Energy Corporation (Calgary, CA) model EVG-025 4-blade H-Darrius type vertical axis cross flow turbine that rotates in the clockwise direction with a rotor diameter of 3.2m and blade length of 1.7m. The hydro-foil profile was a NACA 0021 with a 10 inch chord length and a blade preset pitch angle of +4deg with a positive angle corresponding with the toe in direction. The standard EVG-025 has a rotor diameter of 3.4m and its rated power output is 25kW at 3 m/s. The rotor diameter was reduced to accommodate the size of the existing TDP moon-pool. This project was pursued to quantify device performance for cross flow turbines operating in a marine environment. Accurate physical models, to characterize cross flow turbine performance, require real operational data sets due to the complexity of blade fluid interactions. This data can help support model development which will help predict turbine performance when analyzing perspective project locations in the future. Instrumentation was deployed to measure; water speed/direction, electrical power output, turbine shaft speed, turbine thrust force, and platform motion. Concurrent measurements of these parameters allow for correlations (cause and affect) to be inferred, allowing for characterization of device performance over a range of operating conditions. Water currents were measured using Acoustic Doppler Current Profilers (ADCP's) and Acoustic Doppler Velocimeters (ADV's) directly upstream and downstream of the turbine for inflow, wake and turbulence measurements. Electrical power output was measured using the Voltsys rectifier and the Shark power meter. Shaft speed was calculated based on the Voltsys measurements of the permanent magnet three phase generator AC generation frequency, coupled directly to the cross flow turbine under test (i.e., no gear box). Platform motions were captured using a Yost IMU (inertial measurement unit). Turbine thrust loading was measured using a reaction arm about the turbine deployment platform spanning beam, where two bi-directional load cells were connected to the system via a pinned connection. This submission includes zipped folders for each instrument containing quality controlled (QC'd) data in daily .csv files for the relevant duration specific to each instrument, along with separate .csv file that contains the units for each variable. Some instrument daily files are quite large and can pose a challenge for a visual spreadsheet editor to open. A processing software like MATLAB or Python is recommended. Note the degree of QC varied between each instrument due to time constraints. Particular time and attention was given to perform quality control tests on the acoustic based instruments that are particularly suscep...
16 TIDAL AND WAVE POWER↗
DE-FE0029488 - North Dakota Integrated Carbon Capture and Storage Complex Feasibility Study Public Data
Data from award DE-FE0029488 - North Dakota Integrated Carbon Capture and Storage Complex Feasibility Study performed by the Energy & Environmental Research Center including the following: - 2D Seismic {Input data, sgy files, maps, logs, and descriptors} - Core Petrophysics {Core analysis of plugs from the two stratigraphic test wells (Flemmer-1 [API 33-057-00039] and BNI-1 [API 33-065-00018])} - North Dakota Oil and Gas File No 37380 Files - North Dakota Oil and Gas File No 37672 Files - Well Testing Data {Summary of well testing methods and results from the stratigraphic test wells (Flemmer-1 and BNI-1)} Additional References: https://www.netl.doe.gov/sites/default/files/2017-12/Wesley-Peck-_Mastering-the-Subsurface_CarbonSAFE-Phase-II_August-2017-final.pdf Peck, W.D., Ayash, S.C., Klapperich, R.J., Gorecki, C.D. (2019) The North Dakota integrated carbon storage complex feasibility study, International Journal of Greenhouse Gas Control, Volume 84, 2019, Pages 47-53, https://doi.org/10.1016/j.ijggc.2019.03.001
Carbon Storage↗
New H erwig7 underlying event tune: From RHIC to LHC energies
We present parameter sets corresponding to new underlying event tunes for the H erwig7.3 Monte Carlo event generator. The existing H erwig tunes are in good agreement with LHC data, however, they are not typically designed for center-of-mass energies below $\sqrt{𝑠}$ = 300 GeV. The tunes presented in this study can describe midrapidity data collected at the nominal RHIC energy of $\sqrt{𝑠}$ = 200 GeV as well as higher center-of-mass energies utilized by experiments at the LHC and Tevatron. The base “New Haven” tune is developed by fitting minimum-bias simulations of proton-proton ($𝑝𝑝$) collisions to midrapidity identified hadron and jet data from the STAR experiment. The “Nashville” tune includes a separate set of parameters developed by tuning to Tevatron proton-antiproton ($𝑝\bar{𝑝}$) data at $\sqrt{𝑠}$ = 300, 900 and 1960 GeV from CDF, and LHC $𝑝𝑝$ measurements from CMS at $\sqrt{𝑠}$ =7 TeV, in addition to the STAR measurements. Both new tunes demonstrate significant improvements over the recommended default tune currently included in the latest version of H erwig for minimum bias production. As such, we advocate using these tunes for future simulation studies at midrapidity by experimental collaborations at RHIC (STAR and sPHENIX) and the LHC (ALICE, ATLAS, and CMS).
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Yield, chemistry, and TEA/LCA data for 84 switchgrass (Panicum virgatum L.) variants
Switchgrass yield, chemistry, technoeconomic assessment (TEA), and life cycle assessment (LCA) data referenced in the manuscript "Economics and Sustainability impacts of yield and composition variation in bioenergy crops: Panicum virgatum L.", Happs, et. al. (manuscript in revision at ACS Sustainable Chemistry & Engineering). These results are based on analysis of yield data generated from a set of switchgrass common garden experiments established by the Center for Bioenergy Innovation (CBI; https://cbi.ornl.gov/). These data include estimates of commercial-scale yields and characterization of biomass chemistry (fermentable carbohydrate fraction) for 84 different switchgrass variants from a genome-wide association study population, as well as estimates of minimum fuel selling price and various life-cycle footprint metrics for cellulosic ethanol produced from that switchgrass biomass.
switchgrass, biofuels↗
AI & Physics-Based Bad Command/Data Detection in Large Power Electronics Systems: Multi-Port Autonomous Reconfigurable Solar Power Plant (MARS)
Detection of bad data from measurement sensors and bad commands from control centers need to be carried out to avoid instabilities within large power electronics systems. Towards the same, in this paper, model and data driven methods are proposed to identify anomalies in measured data and commands received by large power electronics systems. The large power electronics system considered in this paper is a multi-port autonomous reconfigurable solar power plant (MARS), which consists of photovoltaic (PV) and energy storage systems (ESSs) that connect to high-voltage direct current (HVdc) system and transmission ac power grid. The proposed algorithms in the MARS power plant to detect bad data from measurements and bad commands from control centers are evaluated in simulations and hardware-in-the-loop (HIL) tests. Furthermore, it has been observed that the proposed algorithms are able to detect bad measurements and commands in all the use cases evaluated.
14 SOLAR ENERGY↗
Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts
Ammonia (NH 3 ) is one of the most important industrial chemicals. The conventional NH 3 synthesis method-the Haber–Bosch process-converts atmospheric nitrogen (N 2 ) into NH 3 using H 2 with an iron (Fe) catalyst. However, this process requires high pressures (100–200 atm) and temperatures (700–800 K) near thermal equilibrium. Recently, Fe-based nanocatalysts have been reported to produce promising NH 3 yields under atmospheric pressures and temperature-modulated nonequilibrium conditions. Understanding the mechanism of nonequilibrium catalysis with programmed temperature variation could help to optimize this fully electrified and less energy-intensive process. Although reactive molecular dynamics (RMD) simulations can be a useful tool to model nonequilibrium catalytic processes, they require the development of accurate force fields (i.e., interatomic potentials). Here, we present a machine-learned (ML) force field within the Deep Potential MD (DPMD) framework, trained using periodic density functional theory (DFT) calculations, to model NH 3 synthesis on Fe catalysts with various surface adsorbates such as *N, *H, *N 2 , *H 2 , *NH, *NH 2 , and *NH 3 . Here, we generated the DFT data from static models of elementary reactions on the most stable (110) surface of body-centered cubic Fe, which then were augmented by data from constant number of particles–volume–temperature (NVT) DFT-MD trajectories at various temperatures. Finally, we utilized the fully optimized ML force field to investigate reaction dynamics at an Fe(110) surface at linearly increasing temperatures using NVT-DPMD simulations. Our simulations indicate that pulsed temperature ramping could prove favorable for NH3 synthesis. For example, we conducted ramping under multiple sets of conditions: (i) from 900 to 1200 K over periods of 0.1–0.3 ns for Fe surfaces precovered with N or NH along with H; and (ii) from 300 to 600 K over 0.1–0.3 ns for Fe surfaces precovered with NH 3 . While our simulations so far are limited to short time scales (very rapid heating), these observations shed light on the mechanism of the high NH 3 synthesis rate achieved in a novel temperature-modulated nonequilibrium catalytic reactor using pulsed heating and cooling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NGEE Arctic Tram: Radiation and Environmental Measurements over Low- and High-Centered Polygon Vegetation Communities, Barrow, Alaska, 2014-2017
These data were generated from an observational platform (Tram), an automated cart carrying a suite of radiation and remote sensing instruments running on 68 meters of elevated track 1 to 1.5 meters above the surface of the vegetation communities of low- and high-centered polygon ground. The Tram is in the footprint of the NGEE Arctic/AmeriFlux eddy covariance flux tower (US-NGB) at the Barrow Environmental Observatory, Barrow, Alaska, and operated before, during, and after the growing seasons of 2014-2017. Dataset includes one user guide (*.pdf) with final and raw *.csv data files. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).
54 ENVIRONMENTAL SCIENCES↗
Search for e + e − → K + K − ψ ( 3770 ) at center-of-mass energies from 4.84 to 4.95 GeV
Using e + e − collision data, corresponding to an integrated luminosity of 892 pb − 1 collected at center-of-mass energies from 4.84 to 4.95 GeV with the BESIII detector, we search for the process e + e − → K + K − ψ ( 3770 ) by reconstructing two charged kaons and one D meson from ψ ( 3770 ) . No significant signal of e + e − → K + K − ψ ( 3770 ) is found and the upper limits of the Born cross sections are reported at 90% confidence level. Published by the American Physical Society 2024
Astronomy & Astrophysics↗
Search For Low-Mass Quark-Antiquark Resonances Produced With an Initial State Photon at 13 TeV Using the CMS Detector
We present a search for low-mass narrow qq̅ resonances. This search uses data from LHC pp collisions at a center of mass of 13 TeV in Run 2, and corresponds to an integrated luminosity of 137 fb^{-1}, currently using 10\% of data. Utilizing full Run 2 data allows the use of a lower photon pT threshold trigger than a previous analysis performed with only 2016 data, allowing this analysis to be more sensitive to resonances in the low mass region. We require an initial state photon recoiling against the narrow resonance, leading to the resonance having a high transverse momentum. The high pT decay products of the resonance collimate and are reconstructed as a single large jet with an internal two-pronged substructure. A two-pronged dijet score based on the ParticleNet tagger is used to select jets with two-pronged substructure. The background is estimated via a data-driven method using a transfer factor between the distributions which fail and pass the two-pronged substructure requirement. The new physics signal is searched for as a narrow peak excess above the Standard Model backgrounds in the jet mass spectrum.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Search For Low-Mass Quark-Antiquark Resonances Produced With an Initial State Photon at 13 TeV Using the CMS Detector
We present a search for low-mass narrow qq̅ resonances. This search uses data from LHC pp collisions at a center of mass of 13 TeV in Run 2, and corresponds to an integrated luminosity of 137 fb^{-1}, currently using 10\% of data. Utilizing full Run 2 data allows the use of a lower photon pT threshold trigger than a previous analysis performed with only 2016 data, allowing this analysis to be more sensitive to resonances in the low mass region. We require an initial state photon recoiling against the narrow resonance, leading to the resonance having a high transverse momentum. The high pT decay products of the resonance collimate and are reconstructed as a single large jet with an internal two-pronged substructure. A two-pronged dijet score based on the ParticleNet tagger is used to select jets with two-pronged substructure. The background is estimated via a data-driven method using a transfer factor between the distributions which fail and pass the two-pronged substructure requirement. The new physics signal is searched for as a narrow peak excess above the Standard Model backgrounds in the jet mass spectrum.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗