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At least 127 records · Page 7

Impurity gas detection for SNF canisters using probabilistic deep learning and acoustic sensing *

Abstract Monitoring impurity gases in spent nuclear fuel (SNF) canisters is a novel structural health monitoring approach for SNF in dry storage. The SNF canisters are sealed containers that do not facilitate visual access to the inside. Acoustic sensing can be deployed by taking advantage of the pathways unobstructed by internal hardware. Although the ultrasonic time-of-flight measurement can provide valuable information, it is limited in its ability to discern the concentration of only one impurity gas. As such, deep learning algorithms, particularly convolutional neural networks (CNNs), offer a promising solution. In this study, CNN-based probabilistic deep learning models were implemented to detect and quantify multiple impurity gases in helium. An experimental platform was established to simulate canister conditions, and ultrasonic test data were collected. The presence of argon and air in helium at concentrations ranging from 0% to 1.2% at increments of 0.05% was considered. The multi-layer perceptron, decision tree, and logistic regression classifiers achieved high accuracies when distinguishing pure helium from helium with impurities. CNN with dropout layers and CNN using maximum likelihood estimation showed a similar performance, indicating their ability to capture uncertainties. The ensemble CNN model exhibited improved predictions and the ability to balance individual gas concentration by integrating 1D- and 2D-CNN models. These findings contribute probabilistic deep learning solutions for impurity gas detection and analysis within SNF canisters, thus ensuring safe storage and management of SNFs.

47 OTHER INSTRUMENTATION↗

Mapping variations of redshift distributions with probability integral transforms

We present a method for mapping variations between probability distribution functions and apply this method within the context of measuring galaxy redshift distributions from imaging survey data. This method, which we name PITPZ for the probability integral transformations it relies on, uses a difference in curves between distribution functions in an ensemble as a transformation to apply to another distribution function, thus transferring the variation in the ensemble to the latter distribution function. This procedure is broadly applicable to the problem of uncertainty propagation. In the context of redshift distributions, for example, the uncertainty contribution due to certain effects can be studied effectively only in simulations, thus necessitating a transfer of variation measured in simulations to the redshift distributions measured from data. We illustrate the use of PITPZ by using the method to propagate photometric calibration uncertainty to redshift distributions of the Dark Energy Survey Year 3 weak lensing source galaxies. For this test case, we find that PITPZ yields a lensing amplitude uncertainty estimate due to photometric calibration error within 1 per cent of the truth, compared to as much as a 30 per cent underestimate when using traditional methods.

79 ASTRONOMY AND ASTROPHYSICS↗

Dataset for manuscript "Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein"

Previously, we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step dt that is less than or equal to 0.5 fs to ensure equipartition between translational and rotational modes. We extended that study in the NVT ensemble to NpT conditions and to an aqueous protein. We study neat liquid water with the rigid, SPC/E model and the protein BBA (PDB ID: 1FME) solvated in the rigid, TIP3P model. We examined integration time-steps ranging from 0.5 fs to 4.0 fs for various thermostat plus barostat combinations. We find that a small time-step, dt, is necessary to ensure consistent prediction of the simulation volume. Hydrogen mass repartitioning alleviates the problem somewhat, but is ineffective for the typical time-step used with this approach. The compressibility, a measure of volume fluctuations, is seen to be sensitive to dt. Using the mean volume estimated from the NpT simulation, we examined the electrostatic and van der Waals contribution to the hydration free energy of the protein in the NVT ensemble. These contributions are also sensitive to dt. In going from a time-step of 2 fs to a time-step of 0.5 fs, the change in the net electrostatic plus van der Waals contribution to the hydration of BBA is already in excess of the folding free energy reported for this protein. The data-set contains the simulation metadata and log files that support the claims noted above.

59 BASIC BIOLOGICAL SCIENCES↗

WTK-LED: The WIND Toolkit Long-Term Ensemble Dataset

To satisfy a wide group of stakeholders across various wind energy disciplines, including but not limited to stakeholders in the distributed and utility scale wind industry, the new emerging airborne wind energy field, grid integration, power systems modeling, environmental modeling, and researchers in academia, and to close some of the gaps that current public datasets have, we aimed at developing an updated version of the meteorological WIND Toolkit, named WIND Toolkit Long-term Ensemble Dataset (WTK-LED), which is a meteorological dataset providing time series every 5 min and 2 km, including model uncertainty of wind speed at every modeling grid point so that users are provided with a range of possible wind speeds every 2 km. The data were produced using the Weather Research and Forecasting Model (WRF). The vertical grid used in WTK-LED includes many vertical layers in the atmospheric boundary layer to provide information of atmospheric quantities across the rotor layer of utility scale and distributed wind turbines. The WTK-LED includes: 1) Numerical simulations covering the continental United States, Alaska, and Hawaii, with high-resolution data being available for 3 years (2018-2020). 2) Climate simulations from Argonne National Laboratories covering the North American continent, including Alaska, Canada, and most of Mexico and the Caribbean Islands. These simulations complement the new WTK-LED to offer a 4-km dataset covering 20 years, from 2001-2020. 3) Specific long-term,high-resolution offshore simulations have been conducted separately for the US coasts, Hawaii, and the Great Lakes, leading to the 2023 National Offshore Wind data set. This report focuses on a description of the land-based WTK-LED for CONUS, Hawaii, and Alaska, for the 3-year 2-km/5-min dataset and the 20-year 4-km/hourly dataset, as well as the uncertainty quantification method. We also provide limited validation results. Based on our results to date, we suggest use cases and applications for each dataset of the WTK-LED.

17 WIND ENERGY↗

Old-Aged groundwater contributes to mountain hillslope hydrologic dynamics

Understanding connectivity between the soil and deeper bedrock groundwater is needed to accurately predict a watershed’s response to perturbation, such as drought. Yet, the bedrock groundwater dynamics in mountainous environments are typically under-constrained and excluded from watershed hydrologic models. Here, we investigate the role of groundwater characterized with decadal and longer water ages on the hydrologic and mass-transport processes within a steep snow-dominated mountain hillslope in the Central Rocky Mountains (USA). We quantify subsurface and surface water mass-balance, groundwater flowpaths, and age distributions using the ParFlow-CLM integrated hydrologic and EcoSLIM particle tracking models, which are compared to hydrometric and environmental tracer observations. An ensemble of models with varied soil and hydrogeologic parameters reproduces observed groundwater levels and century-scale mean ages inferred from environmental tracers. The numerical models suggest soil water near the toe of the hillslope contains considerable (>60 % of the mass-flux) contributions from bedrock flowpaths characterized with water ages >10 years. Flowpath connectivity between the deeper bedrock and soil systems is present throughout the year, highlighting the potentially critical role of groundwater with old ages on processes such as evapotranspiration and streamflow generation. The coupled numerical model and groundwater age observations show the bedrock groundwater system influences the hillslope hydrodynamics and should be considered in mountain watershed conceptual and numerical models.

54 ENVIRONMENTAL SCIENCES↗

Shock ignition and deflagration growth in plastic-bonded TATB (1, 3, 5-trinitro-2, 4, 6-triaminobenzene) microstructures

TATB (1,3,5-triamino-2,4,6-trinitrobenzene) plastic-bonded explosives (PBX) were shocked with laser-launched flyer plates. The spectral radiance of the emitted light from a small portion of the microstructure (a “microenvironment”) containing a small number of TATB particles with an estimated mass of 150 ng was measured every 0.8 ns from 1 ns to 200 μs and was analyzed to give radiance and time-dependent graybody temperatures. By fabricating an array with 186 PBX charges, we could obtain ≥15 shots at each of 12 velocities between 1.8 and 4.7 km/s. We found that every microenvironment generated a unique radiance fingerprint. Some of these microenvironments were much more reactive than average. The radiance has two peaks around 20 ns and 5 μs, associated with shock ignition and deflagration growth. In our interpretation, the shock creates an ensemble of hot spots of various sizes and temperatures. Of those hot spots that ignite, only a small portion, at about 2200 K, was large enough and hot enough to survive long enough (>100 ns) to ignite individual TATB particles, leading to deflagration. Integrating various time intervals of the radiance can quantify the strength of the shock–PBX interaction, and the decay and growth of the hot spot ensemble and the deflagration.

Akhtar, Meysam (ORCID:0000000243897837)↗

Bridging Structural and Chemical Insights: Integrating In Situ Electron Microscopy and X-ray Spectroscopy for Catalysis Research

Environmental transmission electron microscopy probes the local structure, composition, and chemistry of materials under gas environments, while ambient-pressure X-ray photoelectron spectroscopy provides ensemble chemical and electronic structure information in gaseous conditions. Both techniques utilize similar differential pumping schemes to mitigate electron scattering by the gas phase, allowing for unique opportunities to correlate gas–surface interactions across comparable pressure ranges. Their integration has advanced the understanding of various catalytic reactions, including the water–gas-shift reaction, CO oxidation, and surface passivation dynamics. In conclusion, this Mini-Review discusses their methodological advancements, challenges, and potential for further integration with other in situ techniques to address complex catalytic phenomena and guide catalyst design.

36 MATERIALS SCIENCE↗

Identifying Robust Decarbonization Pathways for the Western U.S. Electric Power System Under Deep Climate Uncertainty

Climate change threatens the resource adequacy of future power systems. Existing research and practice lack frameworks for identifying decarbonization pathways that are robust to climate-related uncertainty. We create such an analytical framework, then use it to assess the robustness of alternative pathways to achieving 60% emissions reductions from 2022 levels by 2040 for the Western U.S. power system. Our framework integrates power system planning and resource adequacy models with 100 climate realizations from a large climate ensemble. Climate realizations drive electricity demand; thermal plant availability; and wind, solar, and hydropower generation. Among five initial decarbonization pathways, all exhibit modest to significant resource adequacy failures under climate realizations in 2040, but certain pathways experience significantly less resource adequacy failures at little additional cost relative to other pathways. By identifying and planning for an extreme climate realization that drives the largest resource adequacy failures across our pathways, we produce a new decarbonization pathway that has no resource adequacy failures under any climate realizations. This new pathway is roughly 5% more expensive than other pathways due to greater capacity investment, and shifts investment from wind to solar and natural gas generators. Our analysis suggests modest increases in investment costs can add significant robustness against climate change in decarbonizing power systems. Our framework can help power system planners adapt to climate change by stress testing future plans to potential climate realizations, and offers a unique bridge between energy system and climate modeling.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Characterization of Extremes and Compound Impacts: Applications of Machine Learning and Interpretable Neural Networks

Focal Area: This white paper responds to Focal area III by exploring data fusion, learning and explainable AI methods in characterizing hydrological extremes and interconnections. It also addresses Focal area II by using probabilistic AI and ensemble ML for predicting extremes and compound extremes. Science Challenge: A key question associated with the integrated water (or hydrological) cycle grand challenge in the Earth and Environmental Systems Sciences Division (EESSD) strategic plan, is how the frequency and intensity of hydrological events will change. Prediction of the tail behavior (extremes) of the hydrological cycle is especially challenging, because of their stochasticity and low probability. These extreme events and their compound impacts have significant societal and economic consequences. It is anticipated for the next-generation Earth System models (ESMs), that model predictability of the water cycle will improve with increased resolution (e.g., regionally refined E3SM), advanced software and computational architectures, and improved model physics based on the data from ARM measurements and high-fidelity models. However, the challenges for predictability of low-probability high-impact extreme events will unlikely be alleviated with conventional modeling and data-driven approaches, as ESMs are calibrated largely for capturing the high-frequency mean climate states. Recent AI and ML applications have shown great potential in quantifying well-defined climate extremes (e.g., supervised learning of tropical cyclones/atmospheric rivers by ClimateNet1) but few efforts are dedicated to compound events, extreme drivers and uncertainty estimation. We envision the opportunity to develop and apply ML and interpretable AI methods extended on the existing efforts, specifically, for: (1) identification of compound extremes, (2) diagnosing drivers of extremes, (3) bias correction in extreme predictions and (4) probabilistic modeling of extremes.

54 ENVIRONMENTAL SCIENCES↗

CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Here, we present an updated version of the Computation-Ready, Experimental (CoRE) Metal-Organic Framework (MOF) database, which includes a curated set of computation-ready MOF crystal structures designed for high-throughput computational materials discovery. Data collection and curation procedures were improved from the previous version to enable more frequent updates in the future. Machine-learning-predicted properties, such as stability metrics and heat capacities, are included in the dataset to streamline screening activities. An updated version of MOFid was developed to provide detailed information on metal nodes, organic linkers, and topologies of an MOF structure. DDEC6 partial atomic charges of MOFs were assigned based on a machine-learning model. Gibbs ensemble Monte Carlo simulations were used to classify the hydrophobicity of MOFs. The finalized dataset was subsequently used to perform integrated material-process screening for various carbon-capture conditions using high-fidelity temperature-swing adsorption (TSA) simulations. Our workflow identified multiple MOF candidates that are predicted to outperform CALF-20 for these applications.

CoRE MOF database↗

Prediction of the development of islet autoantibodies through integration of environmental, genetic, and metabolic markers

The Environmental Determinants of the Diabetes in the Young (TEDDY) study has prospectively followed, from birth, children at increased genetic risk of type 1 diabetes. We evaluated the potential of machine learning to identify new biomarkers that predict imminent (within 6 months) development of persistent islet autoantibodies to insulin, GAD or IA-2 in TEDDY participants through integration of time-invariant risk factors with time-varying metabolomics. The predictive modeling was initiated with over 220 potential biomarkers; through ensemble-based feature evaluation, the optimal model included 42 biomarkers, returning a cross-validated receiver operating characteristic area under the curve of 0.74. The model identified a principal set of 20 time-invariant markers, including 16 single nucleotide polymorphisms and two HLA-DR genotypes, gestational age, and exposure to a prebiotic formula. Integration of the metabolome identified 22 high-priority metabolites and lipids, including adipic acid and ceramide d42:0, that predicted development of islet autoantibodies, dependent upon the time horizon. The majority (86%) of metabolites that predicted development of islet autoantibodies belonged to 3 pathways: lipid oxidation, phospholipase A2 signaling, and pentose phosphate pathway. TEDDY data suggest that these metabolic processes may play a role in triggering islet autoimmunity.

59 BASIC BIOLOGICAL SCIENCES↗

An ensemble data assimilation modeling system for operational outdoor microalgae growth forecasting

Microalgae have received increasing attention as a potential feedstock for biofuel or biobased products. Forecasting the microalgae growth is beneficial for managers in planning pond operations and harvesting decisions. This study proposed a biomass forecasting system comprised of the Huesemann Algae Biomass Growth Model (BGM), the Modular Aquatic Simulation System in Two Dimensions (MASS2), ensemble data assimilation (DA), and numerical weather prediction Global Ensemble Forecast System (GEFS) ensemble meteorological forecasts. The novelty of this study is to seek the use of ensemble DA to improve both BGM and MASS2 model initial conditions with the assimilation of biomass and water temperature measurements and consequently improve short-term biomass forecasting skills. This study introduces the theory behind the proposed integrated biomass forecasting system, with an application undertaken in pseudo-real-time in three outdoor ponds cultured with Chlorella sorokiniana in Delhi, California, United States. Results from all three case studies demonstrate that the biomass forecasting system improved the short-term (i.e., 7-day) biomass forecasting skills by about 60% on average, comparing to forecasts without using the ensemble DA method. Given the satisfactory performances achieved in this study, it is probable that the integrated BGM-MASS2-DA forecasting system can be used operationally to inform managers in making pond operation and harvesting planning decisions.

59 BASIC BIOLOGICAL SCIENCES↗

Novel Proposals for FAIR, Automated, Recommendable, and Robust Workflows

Lightning talks of the Workflows in Support of Large-Scale Science (WORKS) workshop are a venue where the workflow community (researchers, developers, and users) can discuss work in progress, emerging technologies and frameworks, and training and education materials. This paper summarizes the WORKS 2022 lightning talks, which cover five broad topics: data integrity of scientific workflows; a machine learning-based recommendation system; a Python toolkit for running dynamic ensembles of simulations; a cross-platform, high-performance computing utility for processing shell commands; and a meta(data) framework for reproducing hybrid workflows.

Abhinit, Ishan↗

FunMC^2: A Filter for Uncertainty Visualization of Marching Cubes on Multi-Core Devices

Visualization is an important tool for scientists to extract understanding from complex scientific data. Scientists need to understand the uncertainty inherent in all scientific data in order to interpret the data correctly. Uncertainty visualization has been an active and growing area of research to address this challenge. Algorithms for uncertainty visualization can be expensive, and research efforts have been focused mainly on structured grid types. Further, support for uncertainty visualization in production tools is limited. In this paper, we adapt an algorithm for computing key metrics for visualizing uncertainty in Marching Cubes (MC) to multi-core devices and present the design, implementation, and evaluation for a Filter for uncertainty visualization of Marching Cubes on Multi-Core devices (FunMC2). FunMC2 accelerates the uncertainty visualization of MC significantly, and it is portable across multi-core CPUs and GPUs. Evaluation results show that FunMC2 based on OpenMP runs around 11× to 41× faster on multi-core CPUs than the corresponding serial version using one CPU core. FunMC2 based on a single GPU is around 5× to 9× faster than FunMC2 running by OpenMP. Moreover, FunMC2 is flexible enough to process ensemble data with both structured and unstructured mesh types. Furthermore, we demonstrate that FunMC2 can be seamlessly integrated as a plugin into ParaView, a production visualization tool for post-processing.

Wang, Jay↗

Simulation of Compound Flooding Using River‐Ocean Two‐Way Coupled E3SM Ensemble on Variable‐Resolution Meshes

Abstract Coastal zone compound flooding (CF) can be caused by the interactive fluvial and oceanic processes, particularly when coastal backwater propagates upstream and interacts with high river discharge. The modeling of CF is limited in existing Earth System Models (ESMs) due to coarse mesh resolutions and one‐way coupled river‐ocean components. In this study, we present a novel multi‐scale coupling framework within the Energy Exascale Earth System Model (E3SM), integrating global atmosphere and land with interactively coupled river and ocean models using different meshes with refined resolutions near the coastline. To evaluate this framework, we conducted ensemble simulations of a CF event (Hurricane Irene in 2011) in a Mid‐Atlantic estuary. The results demonstrate that the novel E3SM configuration can reasonably reproduce river discharge and sea surface height variations. The two‐way river‐ocean coupling improves the representation of coastal backwater effects at the terrestrial‐aquatic interface that are caused by the combined actions of tide and storm surge during the CF event, thus providing a valuable modeling tool for better understanding the river‐estuary‐ocean dynamics in extreme events under climate change. Notably, our results show that the most significant CF impacts occur when the highest storm surge generated by a tropical cyclone meets with a moderate river discharge. This study highlights the state‐of‐the‐art advancements developed within E3SM for simulating multi‐scale coastal processes.

54 ENVIRONMENTAL SCIENCES↗

Protocol for applying a network-enabled gene discovery pipeline to non-model plant species

Identifying upstream regulators of key genes is essential for understanding gene regulatory mechanisms and translating these insights into functional targets. Here, we present a protocol for applying the network-enabled gene discovery pipeline (NEEDLE) to non-model plant species. We describe steps for environment setup, data preparation, computational analysis, expected outputs, and parameter considerations. NEEDLE integrates RNA sequencing (RNA-seq) processing, weighted gene co-expression analysis (WGCNA), Gene Network Inference with Ensemble of trees (GENIE3), and promoter conservation analysis to prioritize candidate transcriptional regulators.

Plant Sciences↗

AI Improves the Accuracy, Reliability, and Economic Value of Continental‐Scale Flood Predictions

Accurate flood early warnings are critical to minimize damage and loss of life. Current large‐scale operational forecasting systems, however, have limited accuracy, description of uncertainty, and computational efficiency. While Artificial intelligence (AI) can address these limitations in principle, the accuracy and reliability of AI forecasts have thus far proven insufficient. Here we present a novel hybrid framework that integrates AI‐based machinery termed Errorcastnet (ECN) with the National Water Model (NWM) to showcase the potential of ensemble AI flood forecasts over the contiguous U.S. ECN boosts prediction accuracy four‐ to six‐fold across lead times of 1–10 days, while providing uncertainty quantification. It also outperforms Google's state‐of‐the‐art global AI model. ECN‐based forecasts offer superior economic value (up to four‐fold) for decision‐making as compared to those from NWM alone. ECN performs well in varied ecoregions, physiography, and land management conditions. The framework is computationally efficient, enabling national‐scale ensemble forecasts in minutes.

artificial intelligence↗

An Integrated Hydroclimatic Assessment of Future Reservoir and Hydropower Operations in the U.S.

The engineering of rivers by dams is a formative feature of human-nature systems and the interconnectivity of water, energy, and the climate. Sufficient and broad-based representations of dams in large-scale hydrological models prove essential to mapping their extensive regulation of river flow and biogeochemistry and gauging climate-linked provisions, including freshwater supply and hydropower. We present an integrated modeling framework to investigate future streamflow and hydropower generation in the Contiguous U.S. (1990–2075), leveraging an ensemble of six downscaled and bias-corrected General Circulation Models (GCMs) from the high-end SSP585 scenario of the CMIP6. To achieve this, we develop a reservoir operations and parameterization scheme for 1,384 dams in a high-resolution river network, including simulated hydropower generation for 326 dams. For the GCM ensemble mean, we simulate a widespread increase in regulated streamflow into the late-century (11% annual and 17% in winter for the dam median) with region-specific changes in summer streamflow that feature prominent declines in the Northwest (−7%). Mediation by reservoirs is shown to dampen intra-annual streamflow changes, delivering additional summer releases that partially mitigate declining flows. Total hydropower generation is projected to increase modestly (+3%), with boosted generation in the winter (+9%) and spring (+5%) offsetting declined summer generation (−3.4%), suggesting strong adaptation potential for hydropower in the future energy portfolio. Further analysis reveals that the choice of GCM, particularly in western regions, has significant bearing on projected streamflow and hydropower changes.

13 HYDRO ENERGY↗