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DOE OSTI2023

Machine learning-based surrogate models and transfer learning for derivative free optimization of HT-PEM fuel cells

Widespread adoption of high-temperature polymer electrolyte membrane electrochemical systems, such as fuel cells (HT-PEMFCs), requires models and computational tools for accurate optimization and guiding new materials for enhancing performance and durability. In this contribution, knowledge-based modelling and data-driven modelling are combined using Few-Shot Learning and implementing an Automated Machine Learning framework for the generation of Machine Learning-based surrogate models. Applicability of the resulting model for derivative-free optimization is demonstrated. Additionally, a way of considering extrapolation in the optimization task is presented. Results show that although extrapolation is needed to achieve better solutions during optimization, it can be monitored and managed. As a result, tuning the electrode ionomer binder's properties, such as ionic conductivity, in the fuel cell represents a promising pathway for improving HT-PEMFC performance.

08 HYDROGEN↗

DOE OSTI2022

An overview of visualization and visual analytics applications in water resources management

Recent advances in information, communication, and environmental monitoring technologies have increased the availability, spatiotemporal resolution, and quality of water-related data, thereby leading to the emergence of many innovative big data applications. Among these applications, visualization and visual analytics, also known as the visual computing techniques, empower the synergy of computational methods (e.g., machine learning and statistical models) with human reasoning to improve the understanding and solution toward complex science and engineering problems. These approaches are frequently integrated with geographic information systems and cyberinfrastructure to provide new opportunities and methods for enhancing water resources management. Here, we present a comprehensive review of recent hydroinformatics applications that employ visual computing techniques to (1) support complex data-driven research problems, and (2) support the communication and decision-makings in the water resources management sector. Then, we conduct a technical review of the state-of-the-art web-based visualization technologies and libraries to share our experiences on developing shareable, adaptive, and interactive visualizations and visual interfaces for water resources management applications. We close with a vision that applies the emerging visual computing technologies and paradigms to develop the next generation of hydroinformatics applications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Calibration and Performance of the ICARUS Detector at Fermilab

ICARUS is the largest Liquid Argon Time Projection Chamber (LArTPC) in operation and serves as the Far Detector of the Short Baseline Neutrino (SBN) program at Fermilab. Precise detector calibration is essential for reliable energy reconstruction and for maximizing the physics reach of the experiment. In this talk, I will describe the energy and timing calibration procedures developed at ICARUS. Thanks to the abundant flux of cosmic ray muons at the surface, the TPC response to ionization charge has been equalized across the detector, removing non-uniformities and in-transparency effects. A novel data-driven procedure has been used to tune the simulation of ionization signals and electronics noise yielding close agreement between Monte Carlo and data with minimal residual bias in reconstructed charge. In addition, the light detection system has been calibrated to sub-nanosecond timing resolution. This precision enables efficient cosmic background rejection and accurate synchronization of neutrino interactions with the time structure of both the Booster Neutrino Beam (BNB) and Neutrinos at the Main Injector (NuMI) beam. Together, these efforts demonstrate the robust performance of the detector and provide critical experience for future large LArTPCs, such as DUNE.

Vicenzi, Matteo [Brookhaven]↗

DOE OSTI2022

Multiscale Electricity Modeling for Evaluating Carbon Capture and Sequestration Technologies (MEME-CCS)

This effort employs and adapts an existing, rigorous multiscale electricity modeling platform at the National Renewable Energy Laboratory (NREL) to evaluate carbon capture and sequestration (CCS) and negative emissions technologies (NET) from the ARPA-E FLECCS program. NREL's modeling platform includes the Regional Energy Deployment System (ReEDS) electric sector capacity expansion model, which projects future electricity generation mixes at sub-state-level resolution that are downscaled to the unit-level to enable hourly, zonal or nodal electricity production cost modeling in the PLEXOS model. The resulting hourly price data from PLEXOS is provided to technology developers under the ARPA-E FLECCS program to enable technology-specific economic analysis. The ReEDS-PLEXOS modeling suite is well-established for examining electric sector futures with high renewable energy penetrations, energy storage, electrification, and distributed generation. The key advancement proposed herein utilizes collaboration with CCS experts at the University of Wyoming and the FLECCS teams to create innovative methods for representing CCS and NET in the ReEDS and PLEXOS models. Expanded technology options, new operational parameterizations, and detailed data defining CO2 capture, transportation, and storage systems are being integrated into these models to allow an unprecedented combination of scope and resolution for exploring the future of CCS and NET. The resulting capabilities will take advantage of high-performance computing resources to permit wide-ranging scenario analysis to assess CCS and NET deployment under alternative CO2 prices, fossil fuel prices, electricity demand growth, and other electric sector characteristics. Final outcomes will include publicly available hourly grid operation and price data for any U.S. region of interest along with open-access capacity expansion tools for evaluating CCS/NET systems. These products will help an emerging CCS/NET industry in the United States by providing economics-driven guidance to technology developers while informing policy and investment decisions in the public and private sectors.

air capture↗

DOE OSTI2022

Enhanced Component Performance Study: Turbine-Driven Pumps 1998-2020

This report presents an enhanced performance evaluation of turbine-driven pumps (TDPs) at U.S. commercial nuclear power plants. The data used in this study are based on the operating experience failure reports from calendar year 1998 through 2020 as reported in the Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS). The TDP failure modes considered for standby systems are fail to start (FTS), fail to run (FTR) for one hour of operation (FTR≤1H), FTR after one hour of operation (FTR>1H), and for normally running systems FTS and FTR. An eight-hour unreliability estimate is also calculated and trended. The component reliability estimates and the reliability data are trended for the most recent 10-year period while yearly estimates for reliability are provided for the entire study period. No increasing trends were identified for TDPs for the most recent 10-year period: The following decreasing trends were identified for TDPs for the most recent 10-year period: • Standby TDP FTR>1H failure rate • Standby TDP unavailability • Standby MDP total unreliability (8-hour mission) • Standby TDP frequency of FTR>1H events (failures per reactor year) • Normally running TDP frequency of start demands (demands per reactor year) • Normally running TDP frequency of run hours (hours per reactor year).

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Deep-freeze graph training for latent learning

Scientific and engineering advances are primarily driven by multi-tier conceptual constructs and conditional theoretical frameworks. The theories allow predictions of hypothetical system responses, given a set of approximate conditions (ranges of applicability) imposed on latent parameters that cannot be measured directly. Learning to estimate the latent variables (Latent Learning) helps to pinpoint the anticipated range-edge anomalies and improves the confidence in interpretation, interpolation and extrapolation of limited experimental data. Due to high dimensionality and extreme non-linearity of the materials science problems, very large datasets are typically required for conventional data-driven model development. The vital experimental data collection, particularly on microstructural phases, is very challenging, which makes it difficult to compile a high-quality database. Incorporation of the domain knowledge into the computational graph structure, initialization and optimization processes presents a viable mechanism for developing accurate models, with limited datasets. Furthermore, this study successfully utilized the approach to build the Deep Freeze Graph (DeepFreG) by mapping known causality relationships and by digitizing empirical domain knowledge for Latent Learning (LL), with specific applications in materials science.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Encoding Frequency Constraints in Preventive Unit Commitment Using Deep Learning With Region-of-Interest Active Sampling

With the increasing penetration of renewable energy, frequency response and its security are of significant concerns for reliable power system operations. Frequency-constrained unit commitment (FCUC) is proposed to address this challenge. Despite existing efforts in modeling frequency characteristics in unit commitment (UC), current strategies can only handle oversimplified low-order frequency response models and do not consider wide-range operating conditions. This paper presents a generic data-driven framework for FCUC under high renewable penetration. Here, deep neural networks (DNNs) are trained to predict the frequency response using real data or high-fidelity simulation data. Next, the DNN is reformulated as a set of mixed-integer linear constraints to be incorporated into the ordinary UC formulation. In the data generation phase, all possible power injections are considered, and a region-of-interest active sampling is proposed to include power injection samples with frequency nadirs closer to the UFLC threshold, which enhances the accuracy of frequency constraints in FCUC. The proposed FCUC is investigated on the IEEE 39-bus system. Then, a full-order dynamic model simulation using PSS/E verifies the effectiveness of FCUC in frequency-secure generator commitments.

42 ENGINEERING↗

DOE OSTI2025

Informing Plant Asset Reliability and Availability Through AI-Driven Analysis of Operator Logs

The availability and reliability of nuclear power plant (NPP) structures, systems, and components (SSCs) are critical parameters for NPP safety. Tracking these parameters is necessary but costly and labor-intensive, requiring the collection and evaluation of SSC event data such as shutdowns, startups, and failures. To show how these events are needed for the parameters an example is given: one measure of reliability is based on the number of equipment failure events and the number of run hours (i.e., the time from a startup event to a shutdown event). Here, this work investigates using artificial intelligence (AI) to mine NPP operator log entry texts for SSC event data. Four AI approaches were explored for identifying these events, including natural language processing (NLP) methods, generative AI, generative AI combined with NLP, and topic modeling. A key challenge addressed with all four approaches is the brevity of operator log entries. Among these four a neural network–based NLP method was shown to be the most promising for this application, achieving F1 scores of 86.0% for shutdowns, 92.2% for startups, and 80.4% for failures on a subject-matter-expert-curated dataset from NPP operator logs, compared to a baseline of 66.6% for a random classifier. This shows that NLP methods can perform better than generative AI. Additionally, the NLP methods combined with generative AI were shown to perform better than generative AI alone. Generative AI was most successful at providing the background information for the NLP methods to use. This work demonstrates the potential to use AI to automate parameter collection from NPP operator log entries and other records.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Dynamically Downscaled Hourly Future Weather Data with 12-km Resolution Covering Most of North America

This is an hourly future weather dataset for energy modeling applications. The dataset is primarily based on the output of a regional climate model (RCM), i.e., the Weather Research and Forecasting (WRF) model version 3.3.1. The WRF simulations are driven by the output of a general circulation model (GCM), i.e., the Community Climate System Model version 4 (CCSM4). This dataset is in the EPW format, which can be read or translated by more than 25 building energy modeling programs (e.g., EnergyPlus, ESP-r, and IESVE), energy system modeling programs (e.g., System Advisor Model (SAM)), indoor air quality analysis programs (e.g., CONTAM), and hygrothermal analysis programs (e.g., WUFI). It contains 13 weather variables, which are the Dry-Bulb Temperature, Dew Point Temperature, Relative Humidity, Atmospheric Pressure, Horizontal Infrared Radiation Intensity from Sky, Global Horizontal Irradiation, Direct Normal Irradiation, Diffuse Horizontal Irradiation, Wind Speed, Wind Direction, Sky Cover, Albedo, and Liquid Precipitation Depth. The weather data is created for two emissions scenarios: RCP4.5 and RCP8.5 and spans two 10-year time slices in the future: 2045 - 2054 and 2085 - 2094. It offers a spatial resolution of 12 km by 12 km with extensive coverage across most of North America. Due to the enormous size of the entire dataset, in the first stage of its distribution, we provide 20 years of future weather data for the centroid of each Public Use Microdata Area (PUMA), excluding Hawaii. PUMAs are non-overlapping, statistical geographic areas that partition each state or equivalent entity into geographic areas containing no fewer than 100,000 people each. The 2,378 PUMAs as a whole cover the entirety of the U.S. The weather data can be utilized alongside the large-scale energy analysis tools, ResStock and ComStock, developed by National Renewable Energy Laboratory, whose smallest resolution is at the PUMA scale. The data for RCP4.5 is still being processed and will be published soon.

Array↗

DOE OSTI2020

Vacancy-mediated complex phase selection in high entropy alloys

Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy x-ray diffraction, single-crystal x-ray diffraction, and KKR-CPA electronic-structure methods that address disorder and vacancies, predicting formation enthalpy and chemical short-range order (SRO). Samples with varying Al content were synthesized, characterized, and computationally assessed to ascertain the composition-dependent phase selection, as increased Al content often acts as a stabilizer of a body-centered-cubic structure. Equiatomic TiZrHfAl was especially interesting due to its observed bcc superstructure – a variant of γ-brass with 4 vacancies per cell (not 2 as in γ-brass). We highlight how vacancy ordering mediates selection of this variant of γ-brass, which is driven by vacancy-atom SRO that dramatically suppress all atomic SRO. As vacancies are inherent in processing refractory systems, we expect that similar discoveries await in other high entropy alloys or in revisiting older experimental data.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Predicting Large‐Scale Systematic Missing Pipe Attributes in Water Distribution Networks

Water distribution network (WDN) models are an essential tool used by water utilities for hydraulic analysis. Unfortunately, missing data and insufficient resources often make creating and maintaining these models unfeasible. Existing methods to address missing pipe properties, like sequential imputation for missing values and reconstruction using graph metrics, are designed to accommodate random patterns of missing information and require a significant percentage of the system's attributes to be known. However, these data completeness assumptions do not always align with real‐world scenarios where large sections of the WDN model have missing data. To address this challenge, this study proposes a data‐driven approach for estimating pipe diameter when considering different spatial patterns and degrees of data completeness (i.e., 0%–90%). Using data from 16 WDNs in Kentucky, this study compares the use of machine learning (ML) using topological and geospatial features against an existing deterministic approach. Results demonstrate that WDN models with pipe diameters predicted by the proposed ML method had comparable hydraulic performance to the ground truth models. Moreover, results showed that ML method performance varies between WDNs of differing topological classification. Insights from this study help advance the ability to leverage partial data to create and maintain WDN models amid uncertainty and inadequate resources.

Poff, Jason W. [Oregon State Univ., Corvallis, OR ↗

DOE OSTI2025

Advances in detection for neutron reflectometry with time-resolved imaging detectors

Thermal neutron detection in neutron scattering science is a challenging endeavour due to a limited number of technologies which are sensitive to these weakly interacting particles. While many improvements to conventional detectors are underway at various facilities, there is a great opportunity to make a leap in performance by combining the spatial resolution benefits of imaging and the temporal resolution and background discrimination of event-driven radiation detectors. This idea has been realized by using a neutron sensitive scintillator read out by a single-photon sensitive camera based on a Timepix3 ASIC. We demonstrate how such data-driven imaging sensors can enable unprecedented performance in neutron reflectometry using the ASTERIX instrument at the Los Alamos Neutron Scattering Center. Several samples were measured with both the new and a conventional 3 He detector systems. The results from this work demonstrate that these imaging based systems can satisfy performance parameters for the future QIKR reflectometer to be built at the Second Target Station at Oak Ridge National Laboratory. Further improvements to the detector are already underway which will allow streamlined and expedited experiments. We demonstrate at least a two order of magnitude increase in detection rate at an acceptable dead time and introduce a new way of tuning the detector efficiency using light collecting optics to accommodate highly intense direct beams which cannot be measured with any current detectors without severe attenuation. This will allow measurements of complete reflectometry profiles and using a single sample measurement combined with fewer direct beam calibration measurements on QIKR and potentially other reflectometers.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Superionic conduction in solid polymer electrolytes – decoupling ion transport from segmental relaxation

Solvent-free, solid polymer electrolytes (SPEs) are promising candidates for next-generation, electrochemical energy storage systems due to their potential to enhance safety and performance, enable flexible device architectures, and streamline manufacturing processes. Conventional SPEs suffer from limited ionic conductivity due to the strong coupling between ion transport and (generally slow) polymer segmental relaxation. The realization of superionic conduction in SPEs, in which ions move faster than the structural relaxation of the polymers, requires a shift in design principles to promote this type of decoupled ion motion. In this perspective, we discuss how polymer architecture, ion–ion correlations, and ion–polymer interactions can unlock superionic behavior. We highlight several key design features, such as crystallinity, bulky side groups, high molecular weight, and percolating ionic aggregation, with a focus on creating low-barrier transport pathways in various polymer systems. We also demonstrate opportunities to combine polymer chemistry and data science through high-throughput and automated screening approaches to reveal how phase behavior, ion dynamics, and ionic interactions govern transport, thereby potentially enabling data-driven discovery of superionic polymer electrolyte materials.

Yang, Mengying [Univ. of Delaware, Newark, DE (Uni↗

DOE OSTI2026

The LCLStream Ecosystem for Multi-Institutional Dataset Exploration

We describe a new end-to-end experimental data streaming framework designed from the ground up to support new types of applications – AI training, extremely high-rate X-ray time-of-flight analysis, crystal structure determination with distributed processing, and custom data science applications and visualizers yet to be created. Throughout, we use design choices merging cloud microservices with traditional HPC batch execution models for security and flexibility. This project makes a unique contribution to the DOE Integrated Research Infrastructure (IRI) landscape. By creating a flexible, API-driven data request service, we address a significant need for high-speed data streaming sources for the X-ray science data analysis community. With the combination of data request API, mutual authentication web security framework, job queue system, high-rate data buffer, and complementary nature to facility infrastructure, the LCLStreamer framework has prototyped and implemented several new paradigms critical for future generation experiments.

Rogers, David [ORNL] (ORCID:0000000251871768)↗

DOE OSTI2022

Application of Advanced Metering Infrastructure Data to Advanced Utility System Operations: Cooperative Research and Development, CRADA Number CRD-17-00712 (Final Report)

The primary objective of the proposed project is to evaluate the capabilities of Advanced Metering Infrastructure (AMI) based controls for grid operations. This includes monitoring and control at the secondary transformer level using existing AMI infrastructure. In addition, some of the challenges of using a model-less control will also be identified. The lessons learned will be disseminated to other utilities around the country through peer-reviewed publications with the consent of SDG&E. The scope of the work includes using data from SDG&E's existing AMI infrastructure and working with third party vendors selected by SDG&E. The grid edge monitoring systems and controls provided by the selected vendors will perform grid operations using AMI data. The National Renewable Energy Laboratory (NREL) will perform a software and controller-based evaluation of the grid edge controller, intelligent devices and sensors, at the Energy System Integration Facility (ESIF) laboratory.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Graph Neural Networks for Surrogate Modeling of Offshore Floating Platforms

Floating offshore wind turbines (FOWTs) present an significant opportunity to increase renewable energy generation. However, significant challenges remain before FOWTs can be widely commercialized and deployed. In particular, hydrodynamic loading on the platforms can stress the overall structure, damage the mooring systems, and impact power generation. Studying these loads is difficult and often relies on computationally expensive models or experiments. In this work, we explore the use of graph neural networks (GNNs) to construct flexible, data-driven surrogates for hydrodynamic loads on platforms. We leverage the natural graph-like structure of offshore wind platform designs to enable the GNN model to learn to approximate the loads for different wave conditions and structural designs. We demonstrate potential uses for the surrogate by performing parameter sweeps and ridge analysis on the trained model to identify the impacts of different wave and structural features on the loads.

floating offshore wind turbines↗

DOE OSTI2025

Reducing Data Center Peak Cooling Demand and Energy Costs with Underground Thermal Energy Storage (UTES)

By recent estimates, data center energy demands are projected to consume between 6.7% and 12% of U.S. annual electricity generation by the year 2028, driven primarily by expanded demands from cloud services, big data analytics, and Artificial Intelligence (AI) (Shehabi et al., 2024). As much as 40% of data center total energy consumption are loads associated with the site infrastructure cooling systems, and these are often highly water consumptive (Aljbour et al., 2024). For energy system planners, this presents significant challenges to meeting and managing the anticipated loads, and especially the peak loads of projected data center deployments. Geothermal technologies offer two unique solutions to these challenges: 1) by serving loads through the deployment of new conventional and/or next-generation geothermal power technologies such as EGS and 2) through an often-overlooked opportunity to reduce data center peak cooling loads. The latter is the focus of this paper which explores Cold Underground Thermal Energy Storage ("Cold UTES") as an emerging industrial-scale geothermal cooling solution. This cooling solution is energy efficient, non-water-consumptive, and utilizes long duration energy storage (LDES) on both diurnal and seasonal time scales. Cold UTES has the potential to also function as a virtual power plant (VPP). The US Department of Energy's Geothermal Technologies Office is supporting R&D to understand the grid and system-wide value, costs, and impacts of deploying this emergent cooling solution at scale.

AI↗

DOE OSTI2023

Electron Target Cooling Analyses of the KIPT ADS Using MCNP and Ansys Fluent

This study presents multiphysics analyses of the electron target cooling system of the accelerator-driven system (ADS) of the Kharkiv Institute of Physics and Technology (KIPT) using MCNP and Fluent computer programs. MCNP has been used to transport electrons, gammas, and neutrons, and to calculate the energy deposition in the target materials. The MCNP mesh-tally data have been imported into Fluent by a C subroutine that has been compiled and linked to Fluent as a user-defined function.The KIPT ADS is located in Ukraine and was in operation until February 2022. The Fluent model is based on the computer-aided design files from the manufacturing process of the target assembly. Here, the Fluent results for the reference case match very well the literature results obtained by STAR-CCM+ during the design phase. Other cases that differ from the reference one have been analyzed; in these cases, it is assumed a malfunction of the electron accelerator or of the water cooling system. The target cooling system operates normally for all the analyzed cases except when the inlet water mass flow rate is decreased. The transient analysis showed that the target cooling system can operate for 180 s with full power when the inlet water mass flow rate is decreased down by 75%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗