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At least 217 records · Page 12

Dependence of wind-farm-induced gravity waves and wind farm performance on non-dimensional atmospheric parameters and simulation configuration

This large-eddy simulation (LES) study examines how wind-farm-induced atmospheric gravity waves (AGWs) and wind farm performance depend on non-dimensional atmospheric parameters and simulation configuration. A hypothetical aligned wind farm of actuator disks is simulated under neutral surface conditions, with a stable capping inversion and a mildly stable free atmosphere, to assess the effects of stratification beyond the atmospheric boundary layer (ABL) on ABL flow. Simulation set-ups fully resolving AGWs are validated to minimize spurious wave generation and reflection from the domain boundaries. The validated set-up is then used to analyze AGW types and characteristics, as well as stratification impacts under conventionally neutral boundary layer (CNBL) conditions. These conditions are governed by four non-dimensional parameters: the Froude numbers of the free atmosphere and capping inversion (Fr, Fr i ), and the aspect ratios of the ABL and wind farm (H̃ i , S h ). Simulation configurations that fully resolve AGWs – capturing at least one wavelength both horizontally and vertically – yield the most realistic stratification effects on ABL flow, whereas partial or unresolved configurations produce non-physical, channel-like behavior. A coherent description of the AGW phenomena is provided, highlighting the central role of capping inversion displacement in linking ABL fluctuations with AGWs. Trapped waves are confined within the capping inversion, while interfacial and internal waves aloft are identified as the AGW types most relevant to wind farm performance. The wavy inversion, analogous to an interfacial wave, forms converging and diverging zones that drive power fluctuations across the farm. The interfacial wavelength, measured over the wind farm, corresponds to one diverging, one converging, and one mildly diverging zone. As the interfacial wavelength decreases with Fr i , multiple convergence–divergence zones develop under sub-critical conditions (Fr i <1.0), while for super-critical conditions (Fr i > 1.0), the wavelength approaches the farm length. Wave amplitude increases with decreasing H̃ i (i.e., shallower capping inversions). Wind farm performance is most sensitive to H̃ i : shallow boundary layers increase blockage and reduce efficiency, while deeper layers enhance efficiency. Increasing Fr and Fr i mitigates blockage, and increasing S h mainly improves wake recovery. Although local power fluctuations arise from AGWs, overall wind farm efficiency remains nearly constant with Fr and Fr i , improving primarily with larger H̃ i and S h .

17 WIND ENERGY↗

NPFTURBULENCE: Turbulent Parameters by airborne measurements

The original data were collected during the field campaign of “Turbulent layers promoting New Particle Formation” experiment (NPFTURBULENCE; https://www.arm.gov/research/campaigns/aaf2024npfturbulence) over the Atmospheric Radiation Measurement (ARM) user facility's Southern Great Plains (SGP) atmospheric observatory (https://www.arm.gov/capabilities/observatories/sgp ) in north-central Oklahoma. The ARM Aerial Facility ArcticShark uncrewed aerial system (UAS, https://www.arm.gov/capabilities/observatories/aaf/uas) was based at Blackwell–Tonkawa Municipal Airport (IATA: BWL, ICAO: KBKN, FAA LID: BKN, 36.74475° N, 97.34918° W, 313.9 m MSL), for the field campaign from May 5 through May 29, 2024. The ArcticShark UAS performed 11 flights, including 10 research flights over the Central Facility of the ARM SGP to measure atmospheric state, turbulence, surface IR temperature and imagery, and aerosol number concentration and size distribution. The current data set presents a comprehensive collection of turbulent parameters in the atmospheric boundary layer or lower free troposphere based on airborne measurement throughout the field campaign. The primary instruments used to create the current data set were the Aircraft Integrated Meteorological Measurement System (AIMMS-30) and the fine-wire thermocouple probe. For user convenience, the current data set includes several parameters commonly used in turbulent research for normalization and/or scaling: atmospheric boundary-layer height, surface conditions, convective scales for temperature, and velocity, etc.

54 ENVIRONMENTAL SCIENCES↗

Practical Considerations for Understanding Surface Reaction Mechanisms Involved in Heterogeneous Catalysis

Acquiring useful knowledge about the active site(s) of a catalyst, nature of reactant–catalyst interactions, nature of reactive intermediates, rate-determining step, reaction rate orders that affect various process parameters, and reaction mechanism as a whole is exceedingly challenging. This is especially true in the case of heterogeneous catalysts due to the complexity of the nature of surface active sites and their nonstatic behavior. Here, we present our perspective on differentiating between various surface reaction mechanisms in light of pioneering studies by leaders in the field, with the aim of clarifying some of the confusion associated with these complex mechanisms, especially the Eley–Rideal mechanism. Using bibliometric analysis, we identify and discuss the following four reactions that most commonly invoke the Eley– Rideal mechanism: H 2 activation, CO oxidation, esterification of alcohols by acids, and selective catalytic reduction (SCR) of NO x with NH 3 . Our analysis of studies utilizing well-suited experimental and computational methodologies for differentiating surface reaction mechanisms suggests that the above-mentioned four reactions do not occur via the Eley–Rideal mechanism. Instead, each reaction occurs via the Langmuir–Hinshelwood mechanism with nonidealities present. Lastly, we highlight practical considerations regarding select experimental (characterization methods and differential kinetics) and computational modeling that we believe can provide useful insights to accurately discern between the various possible reaction mechanisms in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

OpenCRUMS USA: An Open Machine Learning Framework for Characterizing Variability in Aerosol Reanalysis Data

Advances in artificial intelligence (AI) have called for exploring how these techniques can be used for exploring patterns in large climate datasets. To that regard, the U.S. Department of Energy AI for Earth System Predictability (AI4ESP) supported a pilot initiative called the Open Classification of Regimes in the Southeast USA (OpenCRUMS USA) project to explore how AI can be used to characterize modes of spatial variability in large climate datasets. For this study, we focus on comparing two methods for characterizing the modes of spatial variability of surface aerosol concentration over the Houston region: empirical orthogonal functions (EOFs) and layerwise relevance propagation (LRP) applied to a convolutional neural network (CNN) classifier. We show that EOF analysis typically attributes spatial variability modes that span all of southeast Texas, prohibiting the attribution of spatial variability to localized regions. However, using LRP on the CNN classifier resolves the explanatory parameters at a finer spatial resolution than EOFs. This allows for the attribution of the spatial variability of surface aerosols to local regions of organic carbon which was not possible using EOFs. In addition, the LRP analysis also suggests that synoptic-scale transport of dust is most prevalent during anticyclonic and pretrough synoptic conditions as categorized by self-organizing maps.

54 ENVIRONMENTAL SCIENCES↗

Morphological Modulation of TiO 2 Nanotube via Optimal Anodization Condition for Solar Water Oxidation

With the depletion of fossil fuels and the rising global demand for energy, photoelectrochemical (PEC) water splitting presents a promising solution to avert an energy crisis. Titanium dioxide (TiO 2 ), an n -type semiconductor, has gained popularity as a photoanode due to its remarkable PEC properties. Nevertheless, inherent challenges such as a wide band gap (~3.2 eV), charge recombination, and slow oxygen evolution reaction (OER) rates at the surface limit its practical application by constraining light absorption. To overcome these limitations, we have developed TiO 2 nanotubes (NTs) using a facile anodization method. This study examines the impact of anodization growth parameters on solar water oxidation performance. Specifically, TiO 2 NTs with modified anodization time (referred to as TiO 2 -6) showed a 3.5-fold increase in photocurrent density compared to the as-grown TiO 2 NTs. Furthermore, electrochemical analyses, such as electrochemical impedance spectroscopy (EIS), indicated a significant decrease in charge transfer resistance following the adjustment of on-off anodization time. Additionally, the TiO 2 -6 photoanode demonstrated a higher electrochemically active surface area (ECSA) than other samples. Therefore, optimal nanostructuring parameters are crucial for enhancing the PEC properties of TiO 2 NTs. Overall, our findings offer valuable insights for fabricating high-quality TiO 2 NTs photoanodes, contributing to developing efficient PEC systems for sustainable energy production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fouling behavior of zwitterionic membranes compared to polyamide membranes

Membrane fouling remains a critical bottleneck for reverse osmosis (RO) desalination, driving energy consumption and reducing membrane lifetime. Here, we employ all-atom molecular dynamics simulations to investigate the antifouling behavior of random zwitterionic amphiphilic copolymer (r-ZAC) membranes composed of sulfobetaine methacrylate (SBMA) and allyl methacrylate (AMA), benchmarked against conventional polyamide (PA) RO membranes. Structural and dynamical analyses—including radial distribution functions, coordination numbers, tetrahedral order parameters, vector orientation, and residence-time correlation functions—reveal that r-ZAC surfaces sustain tightly bound, long-lived hydration layers with preserved tetrahedrality and anisotropic water orientation, in sharp contrast to the weak and disordered hydration of PA. Steered molecular dynamics simulations demonstrate that r-ZAC membranes impose substantial free-energy barriers to foulant approach (alginate ≈ 90 kcal/mol, sucrose ≈ 35 kcal/mol, humic acid ≈ 15 kcal/mol), whereas PA membranes exhibit negligible barriers (< 1 kcal/mol) and thermodynamically favorable adsorption. Detailed foulant–surface interaction analyses show that zwitterionic hydration and electrostatic heterogeneity in r-ZAC suppress adhesion, except in the case of amphiphilic humic acid, which exploits multiple binding modes. Together, these results establish molecular-level design principles for antifouling membranes: the combination of zwitterionic hydration, structured interfacial water, and controlled amphiphilic balance in r-ZAC membranes provides superior resistance to organic fouling relative to PA.

Cross-linked polyamide↗

Ultrastable cathodes enabled by compositional and structural dual-gradient design

Cathodes for next-generation batteries are pressed for higher voltage operation (≥4.5 V) to achieve high capacity with long cyclability and thermal tolerance. Current cathodes fail to meet these requirements owing to structural and electrochemical strains at high voltages, leading to fast capacity fading. Here, in this work, we present a cathode with a coherent architecture ranging from ordered to disordered frameworks with concentration gradient and controllable Ni oxidation activities, which can overcome voltage ceilings imposed by existing cathodes. This design enables simultaneous high-capacity and high-voltage operation at 4.5 V without capacity fading, and up to 4.7 V with negligible capacity decay. Multiscale diffraction and imaging techniques reveal the disordered surface is electrochemically and structurally indestructible, preventing surface parasitic reactions and phase transitions. Structural coherence from ordering to disordering limits lattice parameter changes, mitigating lattice strain and enhancing morphological integrity. The dual-gradient design also notably improves thermal stability, driving the advancement of high-performance cathode materials.

36 MATERIALS SCIENCE↗

Systematics of the chemical freeze-out line in the high baryon density regime explored at SIS100

The systematic uncertainties of chemical freeze-out fits at SIS100 energies (Au+Au reactions at $\sqrt{s_{NN}}$ = 3 – 5 GeV) are studied using UrQMD simulations. Although hadron production in UrQMD does not occur on a sharp chemical freeze-out hyper-surface, the extracted fit quality is shown to be very good. The extracted chemical parameters depend on the selected hadron species as well as the underlying equation of state (EoS) of the matter. Including light nuclei and anti-protons in the fit increases the expected freeze-out temperature, while a stiffer EoS increases the obtained chemical potential. Similarly, the baryon densities extracted by the thermal fits depend on the choice of hadrons as well as the underlying equation of state. These results are important for the upcoming CBM@FAIR physics program and highlight that a degree of caution is advised when one relates the chemical freeze-out curve to features on the QCD phase diagram like the critical endpoint or a possible phase transition.

Hofmann, Emma Lilith [GSI Helmholtzzentrum für Sch↗

A State-Space Model for Stability Boundary Analysis of Grid-Following Voltage Source Converters Considering Grid Conditions

With the growing significance of renewable energy resources and energy storage systems, the number of grid-connected inverters has been rising at an increasingly rapid pace. Generally, these inverters are directly integrated with the distribution network by synchronizing with the grid voltage at the point of common coupling. However, the low grid strength and varying R/X ratios, as the common characteristics of most distribution networks or weak grids, can lead to dynamic interactions that comprise stability and limit the power transfer capacity of grid-connected inverters. To ensure stable operation of the inverters, researchers must determine the stability boundary, described as the maximum power transfer capacity of grid-connected inverters under the premise of maintaining system small-signal stability. For this purpose, we propose to formulate a state-space model of the system in the synchronously rotating dq-frame of reference and perform eigenvalue analysis to determine the stability boundary. With a detailed model of the control structure and parameters of the grid-connected inverters, the stability boundary is identified as a surface with respect to different grid strengths and R/X ratios. Case study results of proposed eigenvalue analysis are compared with those of admittance model-based stability analysis as well as time-domain simulation using a switching model in Matlab/Simulink, validating the effectiveness and accuracy of the proposed eigenvalue analysis for stability boundary identification.

grid-connected inverters↗

High-speed X-ray imaging of droplet-powder interaction in binder jet additive manufacturing

Binder jetting (BJ) is an additive manufacturing process that uses a powder feedstock in a layer wise process to print parts by selectively depositing a liquid binder into the powder bed using inkjet technology. This study presents findings from high-speed synchrotron imaging of binder droplet-interaction during the BJ printing process. A custom laboratory-scale BJ test platform was used for testing which enabled control of relevant process parameters including powder material, print geometry, spacing between droplets, powder bed density, and powder moisture content. Powder ejection was observed above the powder bed surface and powder relocation due to droplet impact was observed below the powder bed surface. Powder relocation was observed to be sensitive to powder material, powder bed density, powder bed moisture, droplet spacing, and print geometry. Increasing powder bed density was found to increase particle ejection velocity but reduce the total number of particles ejected. Process parameters that increase binder / moisture content in the powder bed were found to reduce powder ejection. The number of ejected powder particles was reduced for lower droplet spacings. Both powder ejection and powder relocation below the powder bed were reduced by treating the surface of the powder bed with a water/triethylene glycol (TEG) mixture before printing. In conclusion, results from this study help to build understanding of the physical mechanisms in the BJ printing process that may contribute to formation of defects observed in final parts.

36 MATERIALS SCIENCE↗

Characterizing How Meteorological Forcing Selection and Parameter Uncertainty Influence Community Land Model Version 5 Hydrological Applications in the United States

Despite the increasing use of large-scale Land Surface Models (LSMs) in predicting hydrological responses in extreme conditions, there's a critical gap in understanding the uncertainties in these predictions. This study addresses this gap through a detailed diagnostic evaluation of the uncertainties arising from meteorological forcing selection and model parametrization in hydrological simulations of the Community Land Model version 5 (CLM5). CLM5 is configured at a spatial scale of about 12-km to simulate runoff processes for 464 headwater watersheds, selected from the Catchment Attributes for Large-Sample Studies (CAMELS) dataset to be representative of physiographic and climatic gradients across the conterminous United States. For each watershed, CLM5 is driven by five commonly used gridded forcing datasets in combination with a large ensemble (> 1200) of key CLM5 hydrologic parameters. Our results suggest that uncertainty in CLM5 runoff simulations resulting from both forcing and parametric sources is markedly higher in arid regions, e.g., Great Plains and Midwest regions. Uncertainty in low flow is dominated by parametric uncertainty, while the selection of meteorological forcing contributes more dominantly to high flow and seasonal flows during fall and spring. Our analysis also demonstrates that the selection of forcing datasets and the metrics used to calibrate CLM5 significantly impact the model’s predictive accuracy in extreme event severity for both floods and droughts. Overall, the results from this study highlight the need to understand and account for forcing and parametric uncertainties in CLM5 simulations, particularly for hazard and risk assessments addressing hydrologic extremes.

54 ENVIRONMENTAL SCIENCES↗

Adsorption Thermodynamics for Process Simulation

Adsorption has rapidly evolved in recent decades and is an established separation technology extensively practiced in gas separation industries and others. However, rigorous thermodynamic modeling of multicomponent adsorption equilibrium remains elusive, and industrial practitioners rely heavily on expensive and time-consuming trial-and-error pilot studies to develop adsorption units. Here, this article highlights the need for rigorous adsorption thermodynamic models and the limitations and deficiencies of existing models such as the extended Langmuir isotherm, dual-process Langmuir isotherm, and adsorbed solution theory. It further presents a series of recent advances in the generalization of the classical Langmuir isotherm of single-component adsorption by deriving an activity coefficient model to account for the adsorbed phase adsorbate–adsorbent interactions, substituting adsorbed phase adsorbate and vacant site concentrations with activities, and extending to multicomponent competitive adsorption equilibrium, both monolayer and multilayer. Requiring a minimum set of physically meaningful model parameters, the generalized Langmuir isotherm for monolayer adsorption and the generalized Brunauer–Emmett–Teller isotherm for multilayer adsorption address various thermodynamic modeling challenges including adsorbent surface heterogeneity, isosteric enthalpies of adsorption, BET surface areas, adsorbed phase nonideality, adsorption azeotrope formation, and multilayer adsorption. Also discussed is the importance of quality adsorption data that cover sufficient temperature, pressure, and composition ranges for reliable determination of the model parameters to support adsorption process simulation, design, and optimization.

09 BIOMASS FUELS↗

Parameter-Varying Hydrodynamic Model of a Single Vane in a Variable-Geometry Oscillating Surge Wave Energy Converter

This paper presents a preliminary study on the parameter-varying hydrodynamic modeling of an individual vane of a variable-geometry oscillating surge wave energy converter (VGOSWEC). The WEC design incorporates controlled surfaces that can modify their orientation relative to the wave motion, reducing hydrodynamic pressure and related loads. This research focuses on characterizing the behavior of the oscillating WEC using a simplified model and three methods for achieving a continuous parameter-varying model: coarse hydrodynamic parameters, interpolation of hydrodynamic parameters, and a fitting function. The results of this study contribute to the understanding of parameter-varying hydrodynamic effects in variable geometry oscillating WECs. The findings provide insights into the potential for reducing structural loads and improving the overall performance of such devices. Further research and development in this area could lead to advancements in WEC technologies, enabling their integration into the competitive energy market.

analytical models↗

Effect of cell compression on the performance and the structure of proton exchange membrane water electrolyzer (PEMWE) assembly

Here, in the field of water electrolysis, the proton exchange membrane water electrolyzer (PEMWE) is currently the most advanced technology for producing hydrogen without emitting CO 2 . Although PEMWE plants are already in operation, further research is needed to improve cell efficiency and reduce the use of rare materials, such as iridium oxide catalysts for the oxygen evolution reaction (OER). One of the main causes of performance loss in PEMWE is the relatively low electric conductivity of the porous transport layer (PTL) and of the anode catalyst layer, which results in ohmic losses and low catalyst utilization during high current density operation. The objective of this study is to investigate how optimization of the PTL and electrode interface can increase the cell performance. To this end, we tested different cell assemblies using fibrous and sintered PTLs, decreasing membrane thickness, reducing iridium loading, and inserting a microporous layer to increase contact surface area. Electrochemical characterization of each cell configuration was systematically performed at various compression levels as the pressure is a crucial parameter influencing the electrode/PTL contact area. In parallel, X-ray microcomputed tomography (micro-CT) was employed to investigate the effects of cell hydration and compression on the structure of PEMWE components. This study combining electrochemistry and micro-CT imaging presents how optimizing the electrode/PTL contact surface area, minimizes ohmic losses, and enables PEMWE operation with low iridium loading at high current densities.

Catalyst - PTL interface↗

Surface Observations From Atmospheric Radiation Measurement Sites Constrain the Anthropogenic Contribution to Cloud Droplet Number

Uncertainty in anthropogenic forcing driven by aerosol-cloud interactions (aci) limits our ability to infer the sensitivity of the Earth system to forcing from historical records. The driver of aci is the change in cloud droplet number concentration (N d ) due to changes in aerosol serving as cloud condensation nuclei (CCN). Here, we combine a perturbed parameter ensemble run in a global Earth system model with observations of CCN and single-layer-cloud N d at surface sites in the Azores, the Southern Great Plains, and Ascension Island to provide a constraint on the anthropogenic contribution to present-day N d . These observational lines of evidence constrain the preindustrial to present-day change in N d to be between 11 and 43 cm −3 . This is consistent with the upper end of some previous estimates but has a higher minimum perturbation, pointing to a stronger historical aerosol cooling.

ARM↗

Cross-Scale Catalyst Modeling Applied to H 2 Storage and Release via Formic Acid

Here, we propose the Systems-to-Atoms (S2A) modeling framework that integrates the kinetics of reaction chemistry and structural configurations across various length scales with the aim of establishing a versatile template for multiscale modeling of reactive flow problems and to predict the operando activity of catalyst materials. The approach encompasses a microkinetic model to analyze surface reactions on individual facets of catalyst nanoparticles coupled with the computation of average surface reaction rates for catalyst nanoparticles of specific size distributions. Macro-homogeneous surface reaction kinetics are derived as a function of catalyst loading and used as input parameters for the continuum-scale reactor model. The cross-scale framework enables the optimization of catalyst utilization through reactor design and operating strategy. To demonstrate the framework, we studied the storage and release of hydrogen from formic acid, a promising liquid organic hydrogen carrier (LOHC), over Pd, Pt, and Cu catalysts. The framework predicts observed trends in formic acid dehydrogenation activity for catalysts with comparable weight loadings and metal particle diameters, demonstrating satisfactory quantitative alignment. Finally, the seamless transmission of parameter uncertainties between scales is also discussed.

08 HYDROGEN↗

Comparative Study on the Photoelectrochemical Hydrogen Production from the Layout Optimization in a Unit Cell

Solar-driven water splitting is achieved by connecting photovoltaics with electrolysis. Recently, integrated approaches of the two configurations for photoelectrochemical reactions have shown great potential in a combined unit, but strategies to address further material and cell development face significant scientific challenges. Here, in this work, we present an experimental demonstration of photoelectrochemical (PEC) unit-cells with efficient separate dual compartments for oxygen evolution and hydrogen evolution reactions. The design and fabrication of cell architectures with various degrees of integration are investigated efficient and sustainable PEC processes. The effect of the nanostructured silicon (Si) photoelectrodes, including the adoption of layer architectures, surface protection layer deposition, and membrane electrode assembly is further studied to optimize the design parameters of the PEC unit-cells. This developed PEC cell with the Si photocathode achieved a photocurrent density of -4.8 mA cm –2 at -2.0 V cell and -2.87 mA cm –2 at -1.6 V cell . It clearly provides a critical milestone for unbiased solar water splitting. Practical solar to hydrogen (STH) can be directly estimated in investigating PEC performance in this unit-cell as assembled with a solar cell. It is a significantly meaningful step forward in practical solar fuel production.

08 HYDROGEN↗

Developing Robust Ceria-Supported Catalysts for Catalytic NO Reduction and CO/Hydrocarbon Oxidation

Synthesis of robust and hydrothermally stable PGM/ceria materials for NO, CO, and hydrocarbon abatement remains a formidable challenge, as ceria and PGMs are known to sinter severely >800 °C under hydrothermal conditions, leading to irreversible activity loss. In this work, we tackle this challenge by synthesizing well-defined catalysts with atomically dispersed rhodium supported on ceria with varying abundance of (100), (101), and (111) facets. Evaluation of these catalysts for NO reduction by CO as well as CO and propylene oxidation under model and industrially relevant conditions reveals pronounced reactivity and stability differences. Different modes of interaction of Rh ions with the ceria facets and their facile reducibility were shown to be the crucial parameters controlling reactivity, resulting in pronounced activity and stability variations. Facet-dependent poisoning of surfaces by nitrites was identified as the main reason for deactivation of the catalysts at low temperature, which is mitigated for (111) ceria facets. (111)-enriched ceria nanoparticles survive very harsh hydrothermal aging at 950 °C by maintaining and preserving (111) facets, unlike other ceria nanoparticles which sinter into poorly defined shapes. Thus, putting atomically dispersed PGM sites on (111) ceria facets lead to the catalytic material with the highest activity and stability for all studied reactions, providing the pathway to catalysts that can endure extremely harsh hydrothermal aging conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗