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DOE OSTI2025

Multiscale ACI Satellite Database

The SATELLITE_EAGLES_PNNL NetCDF dataset contains a suite of satellite- and reanalysis-derived atmospheric and surface parameters on a regular latitude–longitude grid. The dataset includes core geophysical fields such as land fraction, aerosol optical depth at multiple wavelengths (465, 550, 667, and 865 nm), sea surface temperature, estimated inversion strength, and various thermodynamic and dynamic quantities (e.g., relative humidity, vertical velocity, boundary-layer height, and surface fluxes) from both MERRA and ERA reanalysis products, provided as daily-mean and instantaneous values. A major component of the dataset consists of MODIS-retrieved cloud microphysical properties, including cloud droplet number concentration, cloud effective radius, optical thickness, and liquid water path, provided for three compositing regimes (“All,” “Q06,” and “G18”). Corresponding cloud-top parameters—temperature, height, and pressure—along with total and domain-mean cloud fraction fields are also included. The file further integrates additional satellite data from AMSR-E (for cloud water, rain water, and surface precipitation retrievals) and CERES (for top-of-atmosphere radiative fluxes, cloud fractions, and albedo). This dataset is designed to evaluate aerosol–cloud interactions in warm clouds, emphasizing the use of MODIS for deriving cloud droplet number concentration and liquid water path statistics. The complementary satellite and reanalysis fields are co-located and time-matched to the same instantaneous MODIS observations, enabling consistent comparisons between cloud properties, aerosol loading, and large-scale meteorological conditions. The dataset is recently featured in Christensen et al. (2025), Machine Learning Reveals Strong Grid-Scale Dependence in the Satellite Nd–LWP Relationship, EGUsphere [preprint], https://doi.org/10.5194/egusphere-2025-3850, 2025.

Christensen, Matthew [Pacific Northwest National L↗

DOE OSTI2025

Multiscale ACI Satellite Database

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Sirepo : an open-source cloud-based software interface for X-ray source and optics simulations

Sirepo , a browser-based GUI for X-ray source and optics simulations, is presented. Such calculations can be performed using SRW ( Synchrotron Radiation Workshop ), which is a physical optics computer code, allowing simulation of entire experimental beamlines using the concept of a `virtual beamline' with accurate treatment of synchrotron radiation generation and propagation through the X-ray optical system. SRW is interfaced with Sirepo by means of a Python application programming interface. Sirepo supports most of the optical elements currently used at beamlines, including recent developments in SRW . In particular, support is provided for the simulation of state-of-the-art X-ray beamlines, exploiting the high coherence and brightness of modern light source facilities. New scientific visualization and reporting capabilities have been recently implemented within Sirepo , as well as automatic determination of electron beam and undulator parameters. Publicly available community databases can be dynamically queried for error-free access to material characteristics. These computational tools can be used for the development and commissioning of new X-ray beamlines and for testing feasibility and optimization of experiments. The same interface can guide simulation on a local computer, a remote server or a high-performance cluster. Sirepo is available online and also within the NSLS-II firewall, with a growing number of users at other light source facilities. Our open source code is available on GitHub.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

The Edge of Exploration: An Edge Storage and Computing Framework for Ambient Noise Seismic Interferometry Using Internet of Things Based Sensor Networks

Recent technological advances have reduced the complexity and cost of developing sensor networks for remote environmental monitoring. However, the challenges of acquiring, transmitting, storing, and processing remote environmental data remain significant. The transmission of large volumes of sensor data to a centralized location (i.e., the cloud) burdens network resources, introduces latency and jitter, and can ultimately impact user experience. Edge computing has emerged as a paradigm in which substantial storage and computing resources are located at the “edge” of the network. In this paper, we present an edge storage and computing framework leveraging commercially available components organized in a tiered architecture and arranged in a hub-and-spoke topology. The framework includes a popular distributed database to support the acquisition, transmission, storage, and processing of Internet-of-Things-based sensor network data in a field setting. We present details regarding the architecture, distributed database, embedded systems, and topology used to implement an edge-based solution. Lastly, a real-world case study (i.e., seismic) is presented that leverages the edge storage and computing framework to acquire, transmit, store, and process millions of samples of data per hour.

58 GEOSCIENCES↗

DOE OSTI2016

Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Köhler theory to predict the effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid–liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Synthesizing realistic sand assemblies with denoising diffusion in latent space

Abstract The shapes and morphological features of grains in sand assemblies have far‐reaching implications in many engineering applications, such as geotechnical engineering, computer animations, petroleum engineering, and concentrated solar power. Yet, our understanding of the influence of grain geometries on macroscopic response is often only qualitative, due to the limited availability of high‐quality 3D grain geometry data. In this paper, we introduce a denoising diffusion algorithm that uses a set of point clouds collected from the surface of individual sand grains to generate grains in the latent space. By employing a point cloud autoencoder, the three‐dimensional point cloud structures of sand grains are first encoded into a lower‐dimensional latent space. A generative denoising diffusion probabilistic model is trained to produce synthetic sand that maximizes the log‐likelihood of the generated samples belonging to the original data distribution measured by a Kullback‐Leibler divergence. Numerical experiments suggest that the proposed method is capable of generating realistic grains with morphology, shapes and sizes consistent with the training data inferred from an F50 sand database. We then use a rigid contact dynamic simulator to pour the synthetic sand in a confined volume to form granular assemblies in a static equilibrium state with targeted distribution properties. To ensure third‐party validation, 50,000 synthetic sand grains and the 1542 real synchrotron microcomputed tomography (SMT) scans of the F50 sand, as well as the granular assemblies composed of synthetic sand grains are made available in an open‐source repository.

Vlassis, Nikolaos N.↗

DOE OSTI2016

Advances in Grid Computing for the FabrIc for Frontier Experiments Project at Fermialb

The FabrIc for Frontier Experiments (FIFE) project is a major initiative within the Fermilab Scientic Computing Division charged with leading the computing model for Fermilab experiments. Work within the FIFE project creates close collaboration between experimenters and computing professionals to serve high-energy physics experiments of diering size, scope, and physics area. The FIFE project has worked to develop common tools for job submission, certicate management, software and reference data distribution through CVMFS repositories, robust data transfer, job monitoring, and databases for project tracking. Since the projects inception the experiments under the FIFE umbrella have signicantly matured, and present an increasingly complex list of requirements to service providers. To meet these requirements, the FIFE project has been involved in transitioning the Fermilab General Purpose Grid cluster to support a partitionable slot model, expanding the resources available to experiments via the Open Science Grid, assisting with commissioning dedicated high-throughput computing resources for individual experiments, supporting the eorts of the HEP Cloud projects to provision a variety of back end resources, including public clouds and high performance computers, and developing rapid onboarding procedures for new experiments and collaborations. The larger demands also require enhanced job monitoring tools, which the project has developed using such tools as ElasticSearch and Grafana. in helping experiments manage their large-scale production work ows. This group in turn requires a structured service to facilitate smooth management of experiment requests, which FIFE provides in the form of the Production Operations Management Service (POMS). POMS is designed to track and manage requests from the FIFE experiments to run particular work ows, and support troubleshooting and triage in case of problems. Recently a new certicate management infrastructure called Distributed Computing Access with Federated Identities (DCAFI) has been put in place that has eliminated our dependence on a Fermilab-specic third-party Certicate Authority service and better accommodates FIFE collaborators without a Fermilab Kerberos account. DCAFI integrates the existing InCommon federated identity infrastructure, CILogon Basic CA, and a MyProxy service using a new general purpose open source tool. We will discuss the general FIFE onboarding strategy, progress in expanding FIFE experiments presence on the Open Science Grid, new tools for job monitoring, the POMS service, and the DCAFI project.

Herner, K.↗

DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗

DOE OSTI2021

Physics-Infused AI/ML Based Digital-Twin Framework for Flow-Induced-Vibration Damage Prediction in a Nuclear Reactor Heat Exchanger

This report summarizes some of the ongoing work related to the development of an expert-elicitation-digital-twin framework for real time damage state prediction in heat exchanger components of a nuclear reactor. The framework is targeted towards predicting damage associated with coupled low cycle fatigue (associated with regular heat-up, cool-down and power operation transients) and high cycle fatigue (associated with flow induced vibration transients). The overall framework will be based on a NoSQL based database, physics-infused-geometry-dependent virtual-sensor data, different AI/ML techniques-based data-driven-predictive-model applications (Apps) and real-time plant sensor measurements available through few existing sensors. Towards this overall goal, this report updates some of the ongoing work, such as on implementation of a NoSQL Database (such as MongoDB), FE based heat transfer analysis of a heat exchanger (e.g. of a PWR steam generator) for generating geometry-dependent virtual sensor data and evaluation of various AI/ML models such as based on multivariate linear regression, ensembled decision-tree based Random-Forest and Gradient-Boosting regression and high-dimensional-kernel-function-transformation based Support-Vector-Machine regression models. The AI/ML models were evaluated for predicting multi-time-series thermal states at thousands of 3D point-clouds

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Development of a Real-Time Mobility Control and Visualization System with Predictive Vehicle Speed Control for Connected and Automated Vehicles (CAVs)

The Oak Ridge National Laboratory is developing a cloud-based platform for the deployment and evaluation of mobility- and efficiency-oriented connected and automated vehicles (CAVs) applications that will include fundamental data management, communications and visualization elements. This system will serve as a data portal, providing indirect communications that are relevant to efficiency applications, and can be used for both real world CAVs deployments and virtual systems that allow evaluation of new CAVs applications and algorithms. Predictive vehicle speed control algorithms have been developed and will be integrated with the real-time queryable transportation database and geospatial platform to achieve optimized energy efficiency and improved traffic flow in off-freeway driving. This paper describes the technology and summarizes evaluations being conducted for a corridor in Chattanooga, Tennessee, where the technology is expected to be initially deployed. To evaluate the fuel savings resulting from the vehicle speed control and the RTMCS data framework, vehicle powertrain simulations will be completed using results from a calibrated microscopic traffic model.

Laclair, Tim↗

DOE OSTI2019

A Scalable Online Monitoring System Based on Elasticsearch for Distributed Data Acquisition in Cms

The part of the CMS Data Acquisition (DAQ) system responsible for data readout and event building is a complex network of interdependent distributed applications. To ensure successful data taking, these programs have to be constantly monitored in order to facilitate the timeliness of necessary corrections in case of any deviation from specified behaviour. A large number of diverse monitoring data samples are periodically collected from multiple sources across the network. Monitoring data are kept in memory for online operations and optionally stored on disk for post-mortem analysis. We present a generic, reusable solution based on an open source NoSQL database, Elasticsearch, which is fully compatible and non-intrusive with respect to the existing system. The motivation is to benefit from an off the-shelf software to facilitate the development, maintenance and support efforts. Elasticsearch provides failover and data redundancy capabilities as well as a programming language independent JSON-over-HTTP interface. The possibility of horizontal scaling matches the requirements of a DAQ monitoring system. The data load from all sources is balanced by redistribution over an Elasticsearch cluster that can be hosted on a computer cloud. In order to achieve the necessary robustness and to validate the scalability of the approach the above monitoring solution currently runs in parallel with an existing in-house developed DAQ monitoring system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

C-SAPR2 Convective Cell Tracking Database during CACTI

The convective cell tracking database V1 using the ARM CSAPR2 radar data set at the Sierras de Córdoba (COR) AMF site in Argentina consists of individually tracked convective cells during the entire CACTI field campaign from 15 October 2018 to 3 March 2019. The cell tracking database is produced by applying an updated version of the FLEXible object TRaKeR (FLEXTRKR) (Feng et al. 2022) to the Cartesian gridded CSAPR2 PPI data set produced by the Taranis radar processing package (Hardin et al. 2020).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Progress on the National Solar Radiation Data Base (NSRDB): A New DNI Computation

This study introduces a new technique to compute direct normal irradiance (DNI) for improving the National Solar Radiation Data Base (NSRDB). A finite-surface integration algorithm is developed to compute solar radiation in differential solid angles and efficiently infer its contribution to a surface perpendicular to the solar direction. A lookup table of cloud bi-directional transmittance distribution function (BTDF) is developed by use of the discrete ordinates radiative transfer (DISORT) model for possible solar and observing directions and various cloud optical and microphysical properties. In each solar incident direction, DNI is given by the cloud BTDFs from approximately 200 differential solid angles. The simulated DNI is calibrated and evaluated using surface observations at the National Renewable Energy Laboratory's (NREL's) Solar Energy Research Laboratory (SRRL) and the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) facility.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2017

Framework for Analysis and Visualization of Simulation Data (VizAly)

As supercomputing resources increase, cosmological scientists are able to run more detailed and larger simulations generating massive amounts of data. Analyzing these simulations with an available open-source toolkit is important for collaborative Department of Energy scientific discovery across labs, universities, and other partners. Developed software as a part of this collection include: comparing data with other existing simulations, verifying and validating results with observation databases, new halo finder algorithms, and using analytical tools to get insights into the physics of the cosmological universe. The goal of this software project is to provide a set of open-source libraries, tools, and packages for large-scale cosmology that allows scientists to visualize, analyze, and compare large-scale simulation and observational data sets. Developed software will provide a variety of methods for processing, visualization, and analysis of astronomical observation and cosmological simulation data. These tools are intended for deployment on multiple scientific computing platforms, including but not limited to personal computers, cloud computing, experimental sites (telescopes) and high performance supercomputers.

Wendelberger, Joanne↗

DOE OSTI2019

Striped Data Analysis Framework

Traditionally, High Energy data analysis is based on the model where data are stored in files and analyzed by running multiple analysis processes, each reading one or more of the data files. This process involves repeated data reduction step, which produces smaller files, which is time consuming and leads to data duplication. We propose an alternative approach to data storage and analysis, based on the Big Data technologies. The idea is to store each element of data once and only once in a distributed scalable database and analyze data by reading only "interesting" pieces of data from the database. To make this approach possible, we developed columnar Striped Data Representation Format as the basis of the framework. Traditional columnar approach allows for efficient analysis of complex data structures. While keeping all the benefits of columnar data representation, striped mechanism goes further by enabling efficient parallelization of computations and flexible dist ribution of data analysis. The framework includes scalable and elastic data storage, compute and user analysis backend components. The framework uses off-the shelf web services and data caching technologies as the compute/data co-location mechanism. Flexible architecture allows the framework run in the cloud using container technologies. The framework offers Python/Jupyter as the user analysis backend platform, but can also run in command line or batch mode. In the article, we will present the results of the FNAL-LDRD-2016-032 FNAL LDRD project, the design, implementation, features and performance characteristics of the Striped Data Analysis Framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel–Ligand Docking

The identification of promising lead compounds showing pharmacological activities toward a biological target is essential in early stage drug discovery. With the recent increase in available small-molecule databases, virtual high-throughput screening using physics-based molecular docking has emerged as an essential tool in assisting fast and cost-efficient lead discovery and optimization. However, the best scored docking poses are often suboptimal, resulting in incorrect screening and chemical property calculation. We address the pose classification problem by leveraging data-driven machine learning approaches to identify correct docking poses from AutoDock Vina and Glide screens. To enable effective classification of docking poses, we present two convolutional neural network approaches: a three-dimensional convolutional neural network (3D-CNN) and an attention-based point cloud network (PCN) trained on the PDBbind refined set. We demonstrate the effectiveness of our proposed classifiers on multiple evaluation data sets including the standard PDBbind CASF-2016 benchmark data set and various compound libraries with structurally different protein targets including an ion channel data set extracted from Protein Data Bank (PDB) and an in-house KCa3.1 inhibitor data set. Our experiments show that excluding false positive docking poses using the proposed classifiers improves virtual high-throughput screening to identify novel molecules against each target protein compared to the initial screen based on the docking scores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

BASS. XXIX. The Near-infrared View of the Broad-line Region (BLR): The Effects of Obscuration in BLR Characterization

Virial black hole (BH) mass (M BH ) determination directly involves knowing the broad-line region (BLR) clouds' velocity distribution, their distance from the central supermassive BH (R BLR ), and the virial factor (f). Understanding whether biases arise in M BH estimation with increasing obscuration is possible only by studying a large (N > 100) statistical sample of obscuration-unbiased (hard) X-ray-selected active galactic nuclei (AGNs) in the rest-frame near-infrared (0.8–2.5 μm) since it penetrates deeper into the BLR than the optical. We present a detailed analysis of 65 local Burst Alert Telescope (BAT) selected Seyfert galaxies observed with Magellan/FIRE. Adding these to the near-infrared BAT AGN spectroscopic survey database, we study a total of 314 unique near-infrared spectra. While the FWHMs of Hα and near-infrared broad lines (He i, Paβ, Paα) remain unbiased to either BLR extinction or X-ray obscuration, the Hα broad-line luminosity is suppressed when N H ≳ 10 21 cm –2 , systematically underestimating M BH by 0.23–0.46 dex. Near-infrared line luminosities should be preferred to Hα until N H < 10 22 cm –2 , while at higher obscuration a less-biased R BLR proxy should be adopted. We estimate f for Seyfert 1 and 2 using two obscuration-unbiased M BH measurements, i.e., the stellar velocity dispersion and a BH mass prescription based on near-infrared and X-ray, and find that the virial factors do not depend on the redshift or obscuration, but some broad lines show a mild anticorrelation with M BH . Furthermore, our results show the critical impact obscuration can have on BLR characterization and the importance of the near-infrared and X-rays for a less-biased view of the BLR.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Cyber-Physical System Implementation for Manufacturing With Analytics in the Cloud Layer

Effective and efficient modern manufacturing operations require the acceptance and incorporation of the fourth industrial revolution, also known as Industry 4.0. Traditional shop floors are evolving their production into smart factories. To continue this trend, a specific architecture for the cyber-physical system is required, as well as a systematic approach to automate the application of algorithms and transform the acquired data into useful information. This work makes use of an approach that distinguishes three layers that are part of the existing Industry 4.0 paradigm: edge, fog, and cloud. Each of the layers performs computational operations, transforming the data produced in the smart factory into useful information. Trained or untrained methods for data analytics can be incorporated into the architecture. A case study is presented in which a real-time statistical control process algorithm based on control charts was implemented. The algorithm automatically detects changes in the material being processed in a computerized numerical control (CNC) machine. The algorithm implemented in the proposed architecture yielded short response times. The performance was effective since it automatically adapted to the machining of aluminum and then detected when the material was switched to steel. The data were backed up in a database that would allow traceability to the line of g-code that performed the machining.

97 MATHEMATICS AND COMPUTING↗