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At least 181 records · Page 10

Crack formation in strained β-(AlxGa 1−x ) 2 O 3 films grown on (010) β-Ga 2 O 3 substrates

The cracking and local strain relaxation in (010) (Al x Ga 1−x ) 2 O 3 films grown on Ga 2 O 3 substrates are assessed in terms of film composition and thickness. We utilize x-ray diffraction and electron microscopy techniques combined with simulation and modeling to investigate that film cracking on curvature (flatness) has a directly proportional relationship with film thickness and/or aluminum content. Cross section transmission electron microscopy reveals that cracks along both the (001) and (100) cleavage planes penetrate into the substrate. The diffuse scattered intensity observed in reciprocal space maps (RSMs) is directly correlated with the tilt that is introduced due to the change in the deformation conditions near the cracks. While asymmetric RSMs show that the layers are fully strained, the diffuse scattering distribution in reciprocal space can be interpreted to show that the cracking relaxes and locally tilts the lattice ∼350 nm from the crack edges, which is consistent with the larger radius of curvature associated with the films with higher crack densities. For example, a 200 nm (Al 0.13 Ga 0.87 ) 2 O 3 thick film has an average inter-crack spacing of 3.3 µm, so most of the epitaxial layer is fully strained except near the cracks where it deforms elastically and is consistent with the gallium oxide Poisson ratio. A reciprocal space model was developed, which imports the strain and tilt distributions (based on finite element modeling) to match the features observed in the experimental maps. We also note that previous studies involving (Al x Ga 1−x ) 2 O 3 films may show evidence of cracking as observed in their symmetric and asymmetric RSMs.

36 MATERIALS SCIENCE

Study on ammonia and dimethyl ether oxidation and kinetic interaction up to 100 atm

NH 3 and DME dual fuel oxidation and kinetic coupling are experimentally studied by using a supercritical pressure jet-stirred reactor (SP-JSR) at 20 and 100 atm, over a temperature range of 500–900 K, and at fuel-lean and stoichiometric conditions with NH 3 to DME molar ratios of 4 and 0.62, respectively. An HP-Mech model for high-pressure NH3/DME oxidation is developed based on our previous studies and it shows generally better performance than other models in the literature on high-pressure oxidation experiments. Due to DME’s strong low-temperature reactivity, it dramatically enhances the oxidation of NH3 at low temperature. However, the effect of NH 3 on DME oxidation varies with temperature. At low temperatures, NH 3 inhibits low-temperature reactivity by consuming OH radicals. In addition, the NH 2 and NO x formation from NH 3 further suppresses the low-temperature DME reactivity by reducing alkylperoxyl and O 2 QOOH radicals via RO 2 + NH 2 = RO + H 2 NO, RO 2 + NO = RO + NO 2 and O 2 QOOH + NO = 2CH 2 O + HO 2 + NO 2 . At intermediate temperatures, due to enhanced kinetic coupling of NH 2 /NO x /HO 2 chemistry, DME oxidation is significantly promoted. It is found that there are two major NH 2 /NO x /HO 2 coupling pathways for OH radical production brought by NH 3 : (1) NH 2 + HO 2 = H 2 NO + OH and (2) NH 2 + NO 2 = H 2 NO + NO with NO + HO 2 = OH + NO 2 . Moreover, the resulting H 2 NO will further contribute to OH production via the H 2 NO/NO x /HONO coupling pathways: H 2 NO + NO 2 = HNO + HONO, HNO + NO 2 = HONO + NO, and HONO (+M) = OH + NO (+M). These new NH 2 /NO x /HO 2 and H 2 NO/NO x /HONO pathways play a critical role in promoting DME oxidation at intermediate temperatures. Novelty and Significance Statement: Blending NH 3 with DME can significantly enhance the reactivity of NH 3 and facilitate its practical application in advanced internal combustion engines. NH 3 /DME oxidation is studied in a novel supercritical pressure jet-stirred reactor up to 100 atm, a much higher pressure than previous studies. An interesting non-monotonic effect of NH3 addition on fuel oxidation has been found. Unique kinetic couplings of NH2/HO2/NOx and H2NO/NOx/HONO brough by NH3 and DME blending are identified to play important roles in radical generation and reactivity promotion. The valuable experimental data and key kinetics revealed in the current work can tremendously improve our understanding of NH 3 /DME oxidation via NO x /RO 2 and NH 2 / H 2 NO/HO 2 /NO x kinetic couplings at low to intermediate temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Improving the Transportability of a Deep Learning Denoising Model Using Transfer Learning Techniques

The adoption of machine learning techniques in the seismology community has led to great performance improvements in several areas, including signal processing. Specifically, the development of deep learning–based seismic waveform denoising models has the potential to yield improvements in signal detection capabilities for networks operating in particularly noisy environments. Recent advancements in the design of these deep learning denoising models have included the incorporation of continuous and discrete wavelet transform functions into the network architecture to improve the learning capabilities and efficiency of said models. These wavelet transform–based seismic denoising models have shown improved denoising capabilities in regions where there is good agreement between the data features present in the training and evaluation datasets. However, questions remain about the overall transportability of these models to other monitoring regions. Here, in this study, we will determine the baseline transportability of a newly developed multilevel wavelet‐transform convolutional neural network (MWCNN) seismic denoising model. We accomplish this by taking a version of the MWCNN denoising model trained on data collected from the Utah region and evaluating its denoising performance on datasets collected from the neighboring Nevada region, which differ with regard to monitoring sensor types and event histories. We find that there is a notable variability in denoising performance related to the degree of similarity between the initial and new target datasets. The most notable difference in denoising performance is the ability of the denoising model to preserve accurate amplitude information associated with the signal energy present in the waveform data. Finally, we evaluate the ability of transfer learning techniques to improve the transportability of the MWCNN denoising model. We find that although there is still a performance gap present in the denoising results of the MWCNN model, transfer learning did yield improved results.

Quinones, Louis [Sandia National Laboratories (SNL

Generative Electrolyte Solvent and Formulation Discovery

Molecular mixtures and/or formulations are of great importance in fields ranging from materials science to pharmaceuticals to chemistry. In batteries, electrolytes are complex molecular mixtures consisting of multiple salts and solvents and additives at different concentrations that dictate battery capacity, safety, and cycle life, among others. Unfortunately, due to the complex composition and infinite design space as well as the conflicting property requirements, electrolyte design is the rate-determining step in the design of next generation battery chemistries. In this work, we develop a transformer-based generative AI model − ElectrolyteGPT − capable of generating solvents and electrolyte formulations to satisfy a wide range of desired property requirements. First, we curate an electrolyte-relevant database and develop a new line notation for formulations. Then, we show that ElectrolyteGPT can generate solvents and formulations conditioned on a wide range of important electrolyte properties such as ionic conductivity, oxidative stability, Coulombic efficiency, viscosity, and more. Finally, we experimentally synthesize the generated solvents and fabricate the electrolyte formulations and show that they can meet the desired property requirements and enable longterm cycling in energy-dense anode-free lithium metal batteries. Our work showcases the ability of generative models to address challenges in molecular mixture design for next generation batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Cyclic loading–unloading impacts on geomechanical stability of multiple salt caverns for underground hydrogen storage

Underground caverns in a salt dome are promising geologic features to store hydrogen because of salt’s extremely low permeability and self-healing behavior. The salt cavern storage community, however, has not fully understood the geomechanical behaviors of salt rock driven by quick operation cycles of injection–production, which may significantly impact the cost-effective storage-recovery performance of multiple caverns. Our field-scale generic model captures the impact of cyclic loading–unloading on the salt creep behavior and deformation under different cycle frequencies, operating pressure, and spatial order of operating cavern(s). This systematic simulation study indicates that the initial operation cycle and arrangement of multiple caverns play a significant role in the creep-driven loss of cavern volumes and cavern deformation. Finally, our future study will develop a new salt constitutive model based on geomechanical tests of site-specific salt rock to probe the cyclic behaviors of salt precisely both beneath and above the dilatancy boundary, including reverse (inverse transient) creep, the Bauschinger effect, and damage-healing mechanism.

08 HYDROGEN

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Modeling Large Dust Aerosols in the Community Earth System Model Version 2 (CESM2)

Dust aerosols have a wide size distribution from less than 0.1 to over 100 μm and dominate Earth's atmospheric aerosol mass. However, most Earth system models (ESMs) inadequately represent dust aerosols larger than 10 μm in diameter, limiting the accuracy of the simulated dust cycle and climate impacts. Here, we introduce a new modeling framework that captures the full observed size distribution of dust aerosols, incorporating recent advances into a mineral-resolved version of the Community ESM, while addressing known issues in previous versions. Comprehensive evaluation against diverse observations of bulk dust and component minerals demonstrates that the model reproduces the observed dust cycle across particle sizes. Incorporating the previously unrepresented large-dust fractions substantially alters dust budget estimates, highlighting potential changes in simulated climate impacts and underscoring the importance of comprehensive size-resolved dust modeling. Despite these advancements, uncertainties persist. Our results indicate that a size-dependent reduction in settling velocity is required to reproduce the observed dust size distribution downwind of source regions. Specifically, in the new model, the gravitational settling velocity of dust particles larger than 10 μm in diameter must be reduced by as much as 85% to achieve agreement with observations. This empirical reduction serves as a constraint on physics-based models of dust settling. Future developments should address misrepresented physical processes that hinder accurate modeling of the large dust aerosol transport. Expanding observational data sets covering the full-size distribution is also essential to better constrain the dust cycle and improve the representation of dust optical properties and climate effects.

Li, Longlei [Cornell Univ., Ithaca, NY (United Sta

Life Cycle Cost Analysis of Prestressed Concrete Poles Subjected to Wind, Surges, and Waves

Prestressed concrete (PC) poles are becoming popular choices to support coastal power transmission systems. However, the existing literature does not offer a detailed analysis of the effectiveness of PC poles in terms of long-term vulnerabilities and the direct and indirect costs. This is due to (1) lack of fragility models for PC poles and (2) lack of probabilistic wind, storm surge, and wave models in coastal settings. In this study, we address these gaps through a series of Monte Carlo simulations to estimate fragility of PC poles as a function of age and hazard (wind, surges, and waves) intensity, and the development of a probabilistic hazard model based on 10,000 years of synthetic tropical cyclone data. The probabilistic hazard model is used in conjunction with high-resolution hydrodynamic models to generate realizations of coastal wind, storm surges, and waves for the Louisiana and Mississippi coasts. A comprehensive life cycle cost analysis for a service life of 70 years considering direct and indirect losses is conducted to compare the performance of a transmission line located in Pascagoula, Mississippi, when wood poles are replaced by PC poles. Results showed that aging has a minor effect on the reliability of PC poles, highlighting the advantages of replacing wood poles with PC poles, especially in coastal areas. In addition, PC poles are significantly more cost-effective compared with wood poles over their life cycle, leading to an estimated saving of $11.55 million (68.17% reduction). The results of this study provide key insight to inform decision-making processes to keep the coastal power grids resilient and cost-effective against future storm hazards.

natural disasters

A Morphological Model to Separate Resolved–Unresolved Sources in the DESI Legacy Surveys: Application in the LS4 Alert Stream

Separating resolved and unresolved sources in large imaging surveys is a fundamental step to enable downstream science, such as searching for extragalactic transients in wide-field time-domain surveys. Here we present our method to effectively separate point sources from the resolved, extended sources in the Dark Energy Spectroscopic Instrument (DESI) Legacy Surveys (LS). We develop a supervised machine learning model based on the Gradient Boosting algorithm XGBoost. The features input to the model are purely morphological and are derived from the tabulated LS data products. We train the model using ∼2 × 10 5 LS sources in the COSMOS field with HST morphological labels and evaluate the model performance on LS sources with spectroscopic classification from the DESI Data Release 1 (∼2 × 10 7 objects) and the Sloan Digital Sky Survey Data Release 17 (∼3 × 10 6 objects), as well as on ∼2 × 10 8 Gaia stars. A significant fraction of LS sources are not observed in every LS filter, and we therefore build a “Hybrid” model as a linear combination of two XGBoost models, each containing features combining aperture flux measurements from the “blue” (gr) and “red” (iz) filters. The Hybrid model shows a reasonable balance between sensitivity and robustness, and achieves higher accuracy and flexibility compared to the LS morphological typing. With the Hybrid model, we provide classification scores for ∼3 × 10 9 LS sources, making this the largest ever machine learning catalog separating resolved and unresolved sources. The catalog has been incorporated into the real-time pipeline of the La Silla Schmidt Southern Survey (LS4), enabling the identification of extragalactic transients within the LS4 alert stream.

astrostatistics

Continual Load Modelling

Lack of harmonic rich datasets limits the ability to have fine grained load models at grid edge. We aim to develop mathematical models for power electronic based load combinations at grid edge to help replicate current and future evolving load conditions

Vasios, Orestis

Widening of Wind Stress Anomalies Amplifies ENSO in a Warming Climate

Abstract Climate change simulations generally indicate the strengthening of El Niño–Southern Oscillation (ENSO) sea surface temperature (SST) variability through the twenty-first century, yet a robust physical mechanism explaining this change across different models is still lacking, and the projections for ENSO amplitude exhibit a large spread. Most commonly, changes in the background state of the tropical Pacific are invoked to explain these changes of ENSO. Here, we show that changes in the structure of wind stress anomalies associated with ENSO are potentially as important as these background state changes. Specifically, changes in the magnitude, meridional width, and zonal structure of wind stress anomalies can explain approximately 53% of the intermodel variance in the projected change of ENSO magnitude through the twenty-first century as well as 43% in ENSO periodicity changes. Among these changes in the wind structure, the meridional widening of wind anomalies plays the most important role. To demonstrate that these changes are indeed critical, we develop a hybrid model of ENSO based on the Community Earth System Model, version 2, which incorporates a dynamical ocean coupled to a simplified statistical atmosphere within the tropical Pacific. In the absence of external forcing and corresponding mean-state changes, the imposed changes in wind stress anomalies in this hybrid model result in an increase of ENSO amplitudes of nearly 10% along the equator. Our results are also theoretically supported by a recharge-oscillator model that incorporates the meridional wind structure. Thus, changes in the structure of wind stress anomalies, together with changes in the mean state, likely play a critical role in the projected strengthening of ENSO.

Stuivenvolt-Allen, Jacob [Yale University, New Hav

Denoising Seismograms in the Time Domain Using a Deep Learning Model

Deep learning has emerged as a transformative tool for enhancing the extraction of reliable information from seismograms, addressing the increasing demand for precise and efficient seismic data analysis. We introduce an innovative encoder–decoder deep learning model, named WaveDenoiser, designed for noise reduction in the time domain, thereby eliminating the need for spectrogram computations that have been used for existing deep learning tools and significantly improving processing speed. Utilizing the benchmark dataset that is Stanford Earthquake Dataset, we developed three models of varying sizes: base, medium, and large. Notably, the large (referred to as WaveDenoiser) model demonstrated superior performance, achieving a median signal‐to‐noise ratio improvement of 8.8 dB on in‐distribution unseen data (in the same geographic region) and 7.7 dB on out‐distribution unseen data (in a new geographic region), outpacing both the base and medium models. Further evaluation of the WaveDenoiser model revealed a reduction in median arrival‐time errors by 0.02 s for P waves and 0.01 s for S waves when processing waveforms prior to phase picking using PhaseNet on in‐distribution unseen data. When tested on out‐distribution unseen data, the model also effectively reduced the P‐wave median arrival‐time error by 0.02 and 0.01 s in median arrival‐time error for S waves. Importantly, the application of WaveDenoiser resulted in a significant reduction of phase picking outliers by 1.1% to 3.6% for both P and S waves. In addition, we achieved over five times acceleration in processing speed compared with the seisBench implementation of DeepDenoiser. Our findings underscore the potential of WaveDenoiser as a powerful tool for improving seismic data analysis and processing efficiency.

P-waves

Predicting initial trans-membrane pressure across cycles in the ultrafiltration process using random forest

With growing freshwater scarcity, direct potable reuse (DPR) systems that reclaim wastewater for drinking are becoming increasingly important for sustainable water supply. Reliable operation requires minimizing downtime in ultrafiltration (UF) units, where membrane fouling leads to elevated trans-membrane pressure (TMP). This study develops data-driven regression models based on random forest (RF) and autoregressive (AR) approaches to forecast the initial TMP at the start of each UF filtration cycle in a pilot-scale DPR system. The RF model consistently outperforms baseline methods, including historical mean, last observation carried forward, and AR models, across multiple forecast horizons, achieving the lowest root mean square error. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent input variables across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is assessed for both direct and recursive RF modelling approaches. The proposed RF framework establishes a robust foundation for predictive monitoring and real-time optimization of UF operations, supporting sustainable and reliable water reuse.

direct potable reuse

Closure and transport theory for plasmas with multiple ion species

This report summarizes a DOE-funded research project on closure and transport theory for plasmas with multiple ion species. The work developed accurate moment-based closure models across the full range of collisionality, incorporating both kinetic and collisional effects. Key contributions include high-fidelity closure relations, multi-temperature models, and transport coefficients applicable to fusion, space, and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Moving beyond post hoc explainable artificial intelligence: a perspective paper on lessons learned from dynamical climate modeling

AI models are criticized as being black boxes, potentially subjecting climate science to greater uncertainty. Explainable artificial intelligence (XAI) has been proposed to probe AI models and increase trust. In this review and perspective paper, we suggest that, in addition to using XAI methods, AI researchers in climate science can learn from past successes in the development of physics-based dynamical climate models. Dynamical models are complex but have gained trust because their successes and failures can sometimes be attributed to specific components or sub-models, such as when model bias is explained by pointing to a particular parameterization. We propose three types of understanding as a basis to evaluate trust in dynamical and AI models alike: (1) instrumental understanding, which is obtained when a model has passed a functional test; (2) statistical understanding, obtained when researchers can make sense of the modeling results using statistical techniques to identify input–output relationships; and (3) component-level understanding, which refers to modelers' ability to point to specific model components or parts in the model architecture as the culprit for erratic model behaviors or as the crucial reason why the model functions well. We demonstrate how component-level understanding has been sought and achieved via climate model intercomparison projects over the past several decades. Such component-level understanding routinely leads to model improvements and may also serve as a template for thinking about AI-driven climate science. Currently, XAI methods can help explain the behaviors of AI models by focusing on the mapping between input and output, thereby increasing the statistical understanding of AI models. Yet, to further increase our understanding of AI models, we will have to build AI models that have interpretable components amenable to component-level understanding. We give recent examples from the AI climate science literature to highlight some recent, albeit limited, successes in achieving component-level understanding and thereby explaining model behavior. The merit of such interpretable AI models is that they serve as a stronger basis for trust in climate modeling and, by extension, downstream uses of climate model data.

54 ENVIRONMENTAL SCIENCES

Developing a robust strength model using physically-informed genetic programming

The strength of materials is influenced by a range of external conditions, such as temperature and deformation rate. Consequently, materials that demonstrate substantial variations in their mechanical behavior due to fluctuations in temperature and strain rate require complex strength models to accurately predict material performance in real-world applications. To predict such complex behavior, a robust and flexible strength model is necessary. In this work, we utilize genetic programming-based symbolic regression (GPSR) to develop data-driven strength models that accurately represent the measured stress–strain responses of tin across a wide range of strain, strain rate and temperature regimes. The GPSR models are constrained by physically-informed conditions, which leads to significant improvement in extrapolation. The best model is integrated into a multi-physics code to perform Taylor impact simulations, validating the model’s accuracy and robustness. In conclusion, the model predictions showed excellent agreement with experimental results, particularly when compared to predictions using traditional strength models.

Genetic programming

Data-driven closure modeling for hypersonic turbulent flows

The Reynolds-averaged Navier–Stokes (RANS) equations remain a workhorse technology for simulating compressible fluid flows of practical interest. Due to model-form errors, however, RANS models can yield erroneous predictions that preclude their use on mission-critical problems. This report summarizes work performed from FY22-FY24 focused on improving RANS models for hypersonic flows using data-driven modeling and scientific machine learning. In this work we: 1. Investigate the current capabilities of RANS models in Sandia’s parallel aerodynamics and re-entry code (SPARC) for hypersonic flows with a focus on shock boundary layer interactions (SBLIs), 2. Assess several established corrections that exist in the literature aimed at improving predictions for SBLIs, 3. Develop improved models for the Reynolds stress tensor using tensor-basis neural networks, 4. Develop a neural-network-based variable turbulent Prandtl number model to reduce errors in wall heating in SBLIs. 5. Begin future investigations including employing the LIFE framework to improve wall heating predictions in SBLIs as well as the ensemble Kalman filter. We find that current RANS models in SPARC are deficient for complex SBLI flows. In particular, no current model jointly predicts wall heat flux, wall shear stress, and wall pressure with reasonable accuracy. Existing corrections help, but do not alleviate this issue altogether. The development of improved models for the Reynolds stress tensor via tensor-basis neural networks results in more predictive RANS models across a suite of low-speed and high-speed cases. For hypersonic boundary layers, the inclusion of the wall-normal Reynolds stress via TBNNs has an appreciable impact on the wall-normal momentum balance and wall quantities. However, we find that improvements to the Reynolds stress tensor do not address the over-prediction in wall heat flux in SBLIs. We find that a neural-network-based variable turbulent Prandtl number model systematically and substantially improves wall heating predictions for a range of SBLI cases.

97 MATHEMATICS AND COMPUTING

Modeling and Analysis of Polarization Losses in Solid Oxide Fuel Cells with Siloxane Contamination

In this study, the degradation of the solid-oxide fuel cell (SOFC) nickel-yttria stabilized zirconia anode under decamethyltetrasiloxane (L4) contamination is examined with experiments and modeling. A model is developed for the polarization losses based on the charge transfer coefficient,α, and diffusion layer thickness,δ, and fitted to the experimental data to understand how the siloxane degrades the SOFC performance with time. The results of the model indicate that the total polarization losses increase approximately 44% over the course of the 180 min experiment at 350 mA cm −2 . Activation losses dominate the polarization losses initially but decrease in their total contribution while concentration losses increase. Scanning electron microscopy (SEM) with wavelength dispersive X-ray spectroscopy (WDS) elemental mapping indicates that silicon deposition is highest at the outer edge of the anode and forms a barrier layer to fuel diffusion, increasing concentration losses. When the model is applied to other previous D4 and L4 siloxane experiments conducted over a period of 40 h, similar trends in polarization losses are observed. Polarization losses increase more rapidly with D4 compared to L4 siloxane contamination, with concentration losses increasing the fastest with both types of siloxane.

Electrochemistry