drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory
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The electrochemical reduction of nitrate (NO 3 R) to ammonia is a bold yet conceivable way of producing ammonia using renewable electricity. However, serious challenges remain in finding optimal electrocatalysts for the process. An atomistic understanding of the surface energetics behind the NO 3 R is needed in order to design an efficient catalyst. Herein, we combine energetics from density functional theory and microkinetic modeling to demonstrate how surface descriptors can help simplify the search for efficient NO 3 R electrocatalysts. We illustrate the strong correlations between transition-state energetics and O* binding energies for adsorbed nitrate and nitrite on transition metals. For intermediates from NO* and beyond, we compare the benefits of using either the N* or H* binding energies to predict reduction onset potentials. These insights enable us to develop a simple microkinetic model that elucidates the surface coverages of intermediates and the product selectivity of NO 3 R across a range of potentials and transition metals. As a result, we show that the model adequately corroborates with quasi-steady-state rates observed experimentally.
Proton exchange membrane water electrolyzers (PEMWEs) have emerged as one of the most promising technologies for the large-scale production of clean hydrogen. Gigawatt scale deployment of PEMWEs requires substantial reduction in the loading of iridium (Ir), which is one of the most expensive and rarest elements. Substantial reduction in Ir loading calls for the development of innovative Ir-based anodes, which requires a clear understanding of how iridium oxides accelerate the sluggish oxygen evolution reaction (OER) in acidic media. Herein, we studied the structure and OER electrocatalysis of three representative iridium oxides ─ hydrous, amorphous, and rutile ─ by employing a combination of physicochemical and electrochemical characterization. Additionally, we found that the hydrous iridium oxide had a different local structure of IrO 6 octahedra and a superior OER intrinsic activity compared with the other two, and that the OER activities of all three types decreased with decreasing pH of acidic solution. We proposed that the OER process of these iridium oxides is limited by water nucleophilic attack on the OER intermediate oxygenated adsorbates. Based on this mechanism, we attributed the superior OER activity of hydrous iridium oxides to their longer Ir–O bonds and the pH-dependent OER activity of iridium oxides to the pH-dependent oxidation of Ir.
Abstract Below‐ground urban stormwater networks (BUSNs) significantly influence urban flood dynamics, yet their representation at the watershed or larger scales remains challenging. We introduce a scalable urban hydrologic framework that centers on a novel network‐level BUSN representation, balancing the needs for physical basis, parameter parsimony, and computational efficiency. Our framework conceptualizes an urban watershed into four interacting zones: hillslopes (natural), storm‐sewersheds (urban), a sub‐network channel (tributaries), and a main channel. We develop an innovative Graph Theory‐based algorithm to derive network‐level BUSN parameters from publicly available datasets, enabling efficient, scalable parameterization. We demonstrate this framework's applicability at nine representative watersheds in the Houston metropolitan region, USA, with urban imperviousness ranging from 0% to 64% and drainage areas ranging from 24 to 302 . Our model achieves satisfying computational efficiency, completing hourly time step simulations for 18 years in less than 5 sec per watershed on a standard PC. Validation against observed daily streamflow confirms that the model can capture small‐to‐large flood peaks and seasonal and annual water balance over these watersheds. Comparisons with the National Water Model show better performance in predicting flood peaks and overall water balance, underscoring the promises of our new framework for urban hydrologic modeling at large scales. Furthermore, analysis reveals nonlinear relationships between BUSNs' designed capacities and flood reduction effects. Our approach bridges the gap between detailed hydraulic and large‐scale hydrologic models, providing a valuable tool for urban flood prediction and management across broader spatial and temporal scales.
Water availability plays a critical role in shaping terrestrial ecosystems, particularly in low- and mid-latitude regions. The sensitivity of vegetation growth to precipitation strongly regulates global vegetation dynamics and their responses to drought, yet sensitivity changes in response to climate change remain poorly understood. Here we use long-term satellite observations combined with a dynamic statistical learning approach to examine changes in the sensitivity of vegetation greenness to precipitation over the past four decades. We observe a robust increase in precipitation sensitivity (0.624% yr –1 ) for drylands, and a decrease (–0.618% yr –1 ) for wet regions. Using model simulations, we show that the contrasting trends between dry and wet regions are caused by elevated atmospheric CO 2 (eCO 2 ). eCO 2 universally decreases the precipitation sensitivity by reducing leaf-level transpiration, particularly in wet regions. However, in drylands, this leaf-level transpiration reduction is overridden at the canopy scale by a large proportional increase in leaf area. The increased sensitivity for global drylands implies a potential decrease in ecosystem stability and greater impacts of droughts in these vulnerable ecosystems under continued global change.
Scanning Electron Microscopes (SEMs) are widely used in experimental science laboratories, often requiring cumbersome and repetitive user analysis. Automating SEM image analysis processes is highly desirable to address this challenge. In particle sample analysis, Machine Learning (ML) has emerged as the most effective approach for particle segmentation. However, the time-intensive process of manually annotating thousands of SEM images limits the applicability of supervised learning approaches. Self-Supervised Learning (SSL) offers a promising alternative by enabling knowledge extraction from raw, unlabeled data. This study presents a framework for evaluating SSL techniques in SEM image analysis, focusing on novel methods leveraging the ConvNeXtV2 architecture for particle detection. A dataset comprising 25,000 SEM images is curated to benchmark these proposed SSL methods. The results demonstrate that ConvNeXtV2 models, with varying parameter counts, consistently outperform other techniques in particle detection across different length scales, achieving up to a 34% reduction in relative error compared to established SSL methods. Furthermore, an ablation study explores the relationship between dataset size and SSL performance, providing actionable insights for practitioners regarding model selection and resource efficiency. This research advances the integration of SSL into autonomous analysis pipelines and supports its application in accelerating materials science discovery.
Solar photovoltaics (PV) is entering a new era of multi-terawatt deployment, with 2 TW already in service and more than 75 TW predicted in many scenarios by 2050. This next era has been enabled by over five decades of cumulative advances in PV module cost reduction, performance and reliability. The current scale of deployment also introduces new needs, opportunities and challenges. In this Perspective we frame a path forwards based on learning, broadly defined as a combination of expansion of knowledge and advances through research and development, experience and collaboration. We discuss historical topics where learning has driven PV deployment until now, and emerging areas that are required to sustain high levels of future deployment. We expect progress to continue in terms of module price, performance and reliability, driven by advances in PV cell and module design, the emergence of tandem devices and increased focus on extending module lifetimes. Large-scale deployment also means large-scale sustainability and responsibility. We therefore posit that additional metrics, such as the impact on global CO2 emissions, resource consumption and design for reuse and recycling, will become increasingly important to the PV industry and provide opportunities for further learning.
CEA has been studying the advantages of a conductor based on an assembly of CORC cables in the high field zone of a hybrid Central Solenoid (CS) magnet for EU-DEMO. To this end, the detailed study of geometrical and electrical parameters of a CORC structure are studied in order to evaluate the cable’s electrical performance as well as to determine a number of important parameters (crossing points, contact surface etc…) as function of the cable structure. The paper first presents these geometrical and performance analyses. It will then try to introduce smeared models in order to reduce the cable’s performance to 1D tape scaling law using effective parameters. That reduction is of importance for use in thermohydraulic models. Finally, the paper will present the case study of a particular CORC conductor that is being procured and is foreseen to be tested in SULTAN in 2025. The paper also will try to give some predictive estimate of the cable performance and identify some of the unknowns related to current redistribution and joint resistance.
Extreme-size wind turbines face logistical challenges due to their sheer size. A solution, segmentation, is examined for an extreme-scale 50 MW wind turbine with 250 m blades using a systematic approach. Segmentation poses challenges regarding minimizing joint mass, transferring loads between segments and logistics. We investigate the feasibility of segmenting a 250 m blade by developing design methods and analyzing the impact of segmentation on the blade mass and blade frequencies. This investigation considers various variables such as joint types (bolted and bonded), adhesive materials, joint locations, number of joints and taper ratios (ply dropping). Segmentation increases blade mass by 4.1%–62% with bolted joints and by 0.4%–3.6% with bonded joints for taper ratios up to 1:10. Cases with large mass growth significantly reduce blade frequencies potentially challenging the control design. We show that segmentation of an extreme-scale blade is possible but mass reduction is necessary to improve its feasibility.
Decades of wind turbine research, development and installation have demonstrated reductions in levelized cost of energy (LCOE) resulting from turbines with larger rotor diameters and increased hub heights. Further reductions in LCOE by up-scaling turbine size can be challenged by practical limitations such as the square-cube law: where the power scales with the square of the blade length and the added mass scales with the volume (the cube). Active blade load control can disrupt this trend, allowing longer blades with less mass. This paper presents the details of the development of a robust load control system to reduce blade fatigue loads. The control system, which we coined sectional lift control or SLC, uses a lift actuator model to emulate an active flow control device. The main contributions of this paper are: (1) Methodology for SLC design to reduce dynamic blade root moments in a neighborhood of the rotor angular frequency (1P). (2) Analysis and numerical evidence supporting the use of a single robust SLC for all wind speeds, without the need for scheduling on wind speed or readily available measurements such as collective pitch or generator angular speed. (3) Intuition and numerical evidence to demonstrate that the SLC and the turbine controller do not interact. (4) Evaluation of the SLC using a full suite of fatigue and turbine performance metrics.
Driven by increasing greenhouse gas (GHG) concentrations in the atmosphere, extreme weather events have become more frequent and their impacts on human lives have become more severe. Therefore, the need for short-term GHG mitigations is urgent. Recently, methane has been recognized as an important mitigation target due to its high global warming potential (GWP). However, methane’s low concentration in the atmosphere and stable molecular structure make its removal from the air highly challenging. This review first discusses the fundamental aspects of the challenges in atmospheric methane removal and then briefly reviews the existing research strategies following the mechanisms of natural methane sinks. Although still in its infancy, recent research on methane removal from the air holds great potential for slowing down global warming. At the same time, it is important to carefully examine the energy consumption of these methane removal strategies and whether they will be able to achieve net GHG reduction. In addition, due to the scale of methane removal from the air, any potential solution’s environmental impacts must be carefully evaluated before it can be implemented in practice.
Concatenated bosonic-stabilizer codes have recently gained prominence as promising candidates for achieving low-overhead fault-tolerant quantum computing in the long term. In such systems, analog information obtained from the syndrome measurements of an inner bosonic code is used to inform decoding for an outer code layer consisting of a discrete-variable stabilizer code such as a surface code. The use of Quantum Low-Density Parity Check (QLDPC) codes as an outer code is of particular interest due to the significantly higher encoding rates offered by these code families, leading to a further reduction in overhead for large-scale quantum computing. Recent works have investigated the performance of QLDPC-GKP codes in detail, and the use of analog information from the inner code significantly boosts decoder performance. However, the noise models assumed in these works are typically limited to depolarizing or phenomenological noise. In this paper, we investigate the performance of QLDPC-GKP concatenated codes under circuit-level noise, based on a model introduced by Noh et al. in the context of the surface-GKP code. To demonstrate the performance boost from analog information, we investigate three scenarios: (a) decoding without soft information, (b) decoding with precomputed error probabilities but without real-time soft information, and (c) decoding with real-time soft information obtained from round-to-round decoding of the inner GKP code. Results show minimal improvement between (a) and (b), but a significant boost in (c), indicating that real-time soft information is critical for concatenated decoding under circuit-level noise. We also study the effect of measurement schedules with varying depths and show that using a schedule with minimum depth is essential for obtaining reliable soft information from the inner code.
The global reduction in shipping fuel sulphur that culminated in 2020 with an ∼ 80 % reduction has created a large-scale natural experiment on the role of aerosol-cloud interaction (ACI) in the climate system. We compare observations from the Atmospheric Radiation Measurement program's Eastern North Atlantic site (ARM-ENA; 39.1° N, 28.0° W) during two June to September periods: 2016–2018 (pre-2020) and 2021–2023 (post-2020). We find a significant (∼ 15 %) decrease in cloud condensation nuclei concentrations post-2020, which resulted in a decrease in cloud droplet number (N d ) and an increase in effective radius (r e ) of marine boundary layer clouds. However, cloud liquid water path (LWP) increased post-2020. The increase in LWP offset the increase in r e , resulting in insignificant changes to optical depth. MODIS and CERES data in the vicinity of ENA during these periods produce similar results also with negligible change in albedo and optical depth. Regional cloud occurrence declined in line with changes in the large-scale meteorology. Our results highlight the complex interplay of factors that modulate cloud feedbacks in the Eastern North Atlantic.
Hybrid analysis techniques and a problem adaptive computational algorithm are presented for predicting the nonlinear steady state temperature distribution in structures and solids. In the proposed techniques, the structure is discretized by using the finite element method. The vector of nodal temperatures is then expressed as a linear combination of a small number of global temperature modes (or basis vectors), and the Bubnov Galerkin technique is used to compute the amplitudes of the global modes. The global temperature modes (or basis vectors) are chosen to include the various order derivatives of the nodal temperature vector with respect to preselected path parameter(s). The potential of the proposed reduction methods for solution of large scale, nonlinear thermal problems is discussed and the effectiveness of the methods is demonstrated by means of numerical examples, including steady state conduction, convection, and radiation modes of heat transfer.
Flow quality studies in the Langley 14- by 22-Foot Subsonic Tunnel indicated periodic flow pulsation at discrete frequencies in the test section when the tunnel operated in an open-jet configuration. To alleviate this problem, experiments were conducted in a 1/24-scale model of the full-scale tunnel to evaluate the turbulence reduction potential of six collector configurations. As a result of these studies, the original bell-mouth collector of the 14- by 22-Foot Subsonic Tunnel was replaced by a collector with straight walls, and a slot was incorporated between the trailing edge of the collector and the entrance of the diffuser.
Recent developments at the NASA AMES Research Center's NAS Division have demonstrated that the new generation of NUMA based Symmetric Multi-Processing systems (SMPs), such as the Silicon Graphics Origin 2000, can successfully execute legacy vector oriented CFD production codes at sustained rates far exceeding processing rates possible on dedicated 16 CPU Cray C90 systems. This high level of performance is achieved via shared memory based Multi-Level Parallelism (MLP). This programming approach, developed at NAS and outlined below, is distinct from the message passing paradigm of MPI. It offers parallelism at both the fine and coarse grained level, with communication latencies that are approximately 50-100 times lower than typical MPI implementations on the same platform. Such latency reductions offer the promise of performance scaling to very large CPU counts. The method draws on, but is also distinct from, the newly defined OpenMP specification, which uses compiler directives to support a limited subset of multi-level parallel operations. The NAS MLP method is general, and applicable to a large class of NASA CFD codes.
Within NASA's Science Mission Directorate is a technological program dedicated to improving the cost, mass, and trip time of future scientific missions throughout the Solar System. The In-Space Propulsion Technology (ISPT) Program, established in 2001, is charged with advancing propulsion systems used in space from Technology Readiness Level (TRL) 3 to TRL6, and with planning activities leading to flight readiness. The program's content has changed considerably since inception, as the program has refocused its priorities. One of the technologies that has remained in the ISPT portfolio through these changes is Aerocapture. Aerocapture is the use of a planetary body's atmosphere to slow a vehicle from hyperbolic velocity to a low-energy orbit suitable for science. Prospective use of this technology has repeatedly shown huge mass savings for missions of interest in planetary exploration, at Titan, Neptune, Venus, and Mars. With launch vehicle costs rising, these savings could be the key to mission viability. This paper provides an update on the current state of the Aerocapture technology development effort, summarizes some recent key findings, and highlights hardware developments that are ready for application to Aerocapture vehicles and entry probes alike. Description of Investments: The Aerocapture technology area within the ISPT program has utilized the expertise around NASA to perform Phase A-level studies of future missions, to identify technology gaps that need to be filled to achieve flight readiness. A 2002 study of the Titan Explorer mission concept showed that the combination of Aerocapture and a Solar Electric Propulsion system could deliver a lander and orbiter to Titan in half the time and on a smaller, less expensive launch vehicle, compared to a mission using chemical propulsion for the interplanetary injection and orbit insertion. The study also identified no component technology breakthroughs necessary to implement Aerocapture on such a mission. Similar studies of Aerocapture applications at Neptune, Venus, and Mars were studied in 2003 through 2005. All showed significant performance improvements for the missions studied. Findings from these studies were used to guide the technology development tasks originally solicited in a 2002 NASA ROSS Research Announcement. The tasks are now in their final year and have provided numerous improvements in modeling and hardware, for use in proposals or new mission starts. Major Accomplishments: Since validation of the Aerocapture maneuver requires a space flight, ground developments have focused on modeling and environment prediction, materials, and sensors. Lockheed Martin has designed and built a 2-meter Carbon-Carbon aeroshell "hot structure." The article utilizes co-cured stiffening ribs and advanced insulation to achieve large scale, and up to a 40% reduction in areal density over the Genesis probe construction. This concept would be an efficient solution for probes that experience heat rates near 800-1000 W/cm(exp 2), such as at Venus and Earth. Applied Research Associates has extensively tested a family of efficient ablative TPS materials that provide solutions for a range of heating conditions. These materials are being applied to high-temperature structures built by ATK Space Systems, led by Langley Research Center. One-meter aeroshells will be thermally tested to validate construction and demonstrate higher bondline temperatures, which can lead to mass savings of up to 30% over traditional heatshields. Ames Research Center has developed aeroshell instrumentation that could measure environmental conditions and material performance during atmospheric entry. Instruments to measure TPS recession, heat flux, and catalycity could be combined with traditional sensors to provide a "plug-and-play" system for minimal mass and power, that would acquire flight data for model improvement and risk reduction on future missions. Improved atmospheric and aerothermodynamic models ha also been a major focus of the program. Next Steps: Aerocapture is one of five technologies in competition for a flight validation opportunity through the New Millennium Program. If selected, a fully autonomous vehicle will perform an Aerocapture at Earth in 2010, and flight data will be used to validate the guidance system and the TPS material for science mission infusion.
Single event upset effects from heavy ions are measured for Motorola and IBM silicon-on-insulator (SOI) microprocessors with different feature sizes, and core voltages. The results are compared with results for similar devices with build substrates. The cross sections of the SOI processors are lower than their bulk counterparts, but the threshold is about the same, even though the charge collections depth is more than an order of magnitude smaller in the SOI devices. The scaling of the cross section with reduction of feature size and core voltage dependence for SOI microprocessors discussed.