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DOE OSTI2024

Pathway-based analyses of gene expression profiles at low doses of ionizing radiation

Radiation exposure poses a significant threat to human health. Emerging research indicates that even low-dose radiation once believed to be safe, may have harmful effects. This perception has spurred a growing interest in investigating the potential risks associated with low-dose radiation exposure across various scenarios. To comprehensively explore the health consequences of low-dose radiation, our study employs a robust statistical framework that examines whether specific groups of genes, belonging to known pathways, exhibit coordinated expression patterns that align with the radiation levels. Notably, our findings reveal the existence of intricate yet consistent signatures that reflect the molecular response to radiation exposure, distinguishing between low-dose and high-dose radiation. Moreover, we leverage a pathway-constrained variational autoencoder to capture the nonlinear interactions within gene expression data. By comparing these two analytical approaches, our study aims to gain valuable insights into the impact of low-dose radiation on gene expression patterns, identify pathways that are differentially affected, and harness the potential of machine learning to uncover hidden activity within biological networks. This comparative analysis contributes to a deeper understanding of the molecular consequences of low-dose radiation exposure.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2024

An Evaluation of AI Models’ Performance for Three Geothermal Sites

Current artificial intelligence (AI) applications in geothermal exploration are tailored to specific geothermal sites, limiting their transferability and broader applicability. This study aims to develop a globally applicable and transferable geothermal AI model to empower the exploration of geothermal resources. This study presents a methodology for adopting geothermal AI that utilizes known indicators of geothermal areas, including mineral markers, land surface temperature (LST), and faults. The proposed methodology involves a comparative analysis of three distinct geothermal sites—Brady, Desert Peak, and Coso. The research plan includes self-testing to understand the unique characteristics of each site, followed by dependent and independent tests to assess cross-compatibility and model transferability. The results indicate that Desert Peak and Coso geothermal sites are cross-compatible due to their similar geothermal characteristics, allowing the AI model to be transferable between these sites. However, Brady is found to be incompatible with both Desert Peak and Coso. The geothermal AI model developed in this study demonstrates the potential for transferability and applicability to other geothermal sites with similar characteristics, enhancing the efficiency and effectiveness of geothermal resource exploration. This advancement in geothermal AI modeling can significantly contribute to the global expansion of geothermal energy, supporting sustainable energy goals.

Energy & Fuels↗

DOE OSTI2025

Time Synchronization Techniques in the Modern Smart Grid: A Comprehensive Survey

In modern smart grids, accurate and synchronized time signals are essential for effective monitoring, protection, and control. Various time synchronization methods exist, each tailored to specific application needs. Widely adopted solutions, such as GPS, however, are vulnerable to challenges such as signal loss and cyber-attacks, underscoring the need for reliable backup or supplementary solutions. This paper examines the timing requirements across different power grid applications and provides a comprehensive review of available time synchronization mechanisms. Through a comparative analysis of timing methods based on accuracy, flexibility, reliability, and security, this study offers insights to guide the selection of optimal solutions for seamless grid integration.

comparison↗

DOE OSTI2025

Hydrogen Carriers for Renewable Microgrid System Applications

Utility-scale energy storage can help improve grid reliability, reduce costs, and promote faster adoption of intermittent sources such as solar and wind. This paper analyzes the technical aspects and economics of standalone microgrids operating on intermittent power combined with hydrogen energy storage. It explores the feasibility of using dibenzyltoluene (DBT) as a liquid organic hydrogen carrier to absorb excess energy during periods of high supply and polymer electrolyte fuel cells to generate electrical energy during periods of low supply. A comparative analysis is conducted on three power demand scenarios (industrial, residential, and office), in conjunction with three alternative energy sources: solar, wind and wind–solar mix. A mixed system of solar and wind energy can maintain an annual average efficiency above 70%, except for residential power demand, which lowered the efficiency to 67%. A balanced combination of wind and solar power was the most cost-effective option. The current levelized cost of electricity (LCOE) for industrial power demand was estimated to 15 ¢/kWh, and it is projected to decrease to 9 ¢/kWh in the future. For residential power demand, the LCOE was 45% higher due to the demand profile. In comparison, battery storage is significantly more expensive than hydrogen storage, even with future cost projections, increasing the LCOE between 60 and 120 ¢/kWh.

PEM electrolysis↗

DOE OSTI2025

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗

DOE OSTI2024

Decoding the κ Opioid Receptor (KOR): Advancements in Structural Understanding and Implications for Opioid Analgesic Development

The opioid crisis in the United States is a significant public health issue, with a nearly threefold increase in opioid-related fatalities between 1999 and 2014. In response to this crisis, society has made numerous efforts to mitigate its impact. Recent advancements in understanding the structural intricacies of the κ opioid receptor (KOR) have improved our knowledge of how opioids interact with their receptors, triggering downstream signaling pathways that lead to pain relief. This review concentrates on the KOR, offering crucial structural insights into the binding mechanisms of both agonists and antagonists to the receptor. Through comparative analysis of the atomic details of the binding site, distinct interactions specific to agonists and antagonists have been identified. These insights not only enhance our understanding of ligand binding mechanisms but also shed light on potential pathways for developing new opioid analgesics with an improved risk-benefit profile.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Hydrogen Production and Li-Ion Battery Performance with MoS2-SiNWs-SWNTs@ZnONPs Nanocomposites

This study explores the hydrogen generation potential via water-splitting reactions under UV-vis radiation by using a synergistic assembly of ZnO nanoparticles integrated with MoS2, single-walled carbon nanotubes (SWNTs), and crystalline silicon nanowires (SiNWs) to create the MoS2-SiNWs-SWNTs@ZnONPs nanocomposites. A comparative analysis of MoS2 synthesized through chemical and physical exfoliation methods revealed that the chemically exfoliated MoS2 exhibited superior performance, thereby being selected for all subsequent measurements. The nanostructured materials demonstrated exceptional surface characteristics, with specific surface areas exceeding 300 m2 g−1. Notably, the hydrogen production rate achieved by a composite comprising 5% MoS2, 1.7% SiNWs, and 13.3% SWNTs at an 80% ZnONPs base was approximately 3909 µmol h−1g−1 under 500 nm wavelength radiation, marking a significant improvement of over 40-fold relative to pristine ZnONPs. This enhancement underscores the remarkable photocatalytic efficiency of the composites, maintaining high hydrogen production rates above 1500 µmol h−1g−1 even under radiation wavelengths exceeding 600 nm. Furthermore, the potential of these composites for energy storage and conversion applications, specifically within rechargeable lithium-ion batteries, was investigated. Composites, similar to those utilized for hydrogen production but excluding ZnONPs to address its limited theoretical capacity and electrical conductivity, were developed. The focus was on utilizing MoS2, SiNWs, and SWNTs as anode materials for Li-ion batteries. This strategic combination significantly improved the electronic conductivity and mechanical stability of the composite. Specifically, the composite with 56% MoS2, 24% SiNWs, and 20% SWNTs offered remarkable cyclic performance with high specific capacity values, achieving a complete stability of 1000 mA h g−1 after 100 cycles at 1 A g−1. These results illuminate the dual utility of the composites, not only as innovative catalysts for hydrogen production but also as advanced materials for energy storage technologies, showcasing their potential in contributing to sustainable energy solutions.

Chemistry↗

DOE OSTI2025

Background Measurements and Simulations of the ComPair Balloon Flight

ComPair, a prototype of the All-sky Medium Energy Gamma-ray Observatory (AMEGO), completed a short-duration high-altitude balloon campaign on 27 August 2023 from Fort Sumner, New Mexico, USA. The goal of the balloon flight was to demonstrate ComPair as both a Compton and Pair telescope in flight, reject the charged particle background, and measure the background γ-ray spectrum. This analysis compares measurements from the balloon flight with Monte Carlo simulations to benchmark the instrument. The comparison finds good agreement between the measurements and simulations and supports the conclusion that ComPair accomplished its goals for the balloon campaign. Additionally, two charged particle background rejection schemes are discussed: a soft ACD veto that records a higher charged particle event rate but with less risk of event loss, and a hard ACD veto that limits the charged particle event rate on board. There was little difference in the measured spectra from the soft and hard ACD veto schemes, indicating that the hard ACD veto could be used for future flights. The successes of ComPair’s engineering flight will inform the development of the next generation of ComPair with upgraded detector technology and larger active area.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Towards Next-Generation Urban Decision Support Systems through AI-Powered Construction of Scientific Ontology Using Large Language Models—A Case in Optimizing Intermodal Freight Transportation

The incorporation of Artificial Intelligence (AI) models into various optimization systems is on the rise. However, addressing complex urban and environmental management challenges often demands deep expertise in domain science and informatics. This expertise is essential for deriving data and simulation-driven insights that support informed decision-making. In this context, we investigate the potential of leveraging the pre-trained Large Language Models (LLMs) to create knowledge representations for supporting operations research. By adopting ChatGPT-4 API as the reasoning core, we outline an applied workflow that encompasses natural language processing, Methontology-based prompt tuning, and Generative Pre-trained Transformer (GPT), to automate the construction of scenario-based ontologies using existing research articles and technical manuals of urban datasets and simulations. From these ontologies, knowledge graphs can be derived using widely adopted formats and protocols, guiding various tasks towards data-informed decision support. The performance of our methodology is evaluated through a comparative analysis that contrasts our AI-generated ontology with the widely recognized pizza ontology, commonly used in tutorials for popular ontology software. We conclude with a real-world case study on optimizing the complex system of multi-modal freight transportation. Our approach advances urban decision support systems by enhancing data and metadata modeling, improving data integration and simulation coupling, and guiding the development of decision support strategies and essential software components.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

The Dark Energy Survey Supernova Program: Light Curves and 5 Yr Data Release

We present griz photometric light curves for the full 5 yr of the Dark Energy Survey Supernova (DES-SN) program, obtained with both forced point-spread function photometry on difference images (DiffImg) performed during survey operations, and scene modelling photometry (SMP) on search images processed after the survey. This release contains 31,636 DiffImg and 19,706 high-quality SMP light curves, the latter of which contain 1635 photometrically classified SNe that pass cosmology quality cuts. This sample spans the largest redshift (z) range ever covered by a single SN survey (0.1 < z < 1.13) and is the largest single sample from a single instrument of SNe ever used for cosmological constraints. We describe in detail the improvements made to obtain the final DES-SN photometry and provide a comparison to what was used in the 3 yr DES-SN spectroscopically confirmed Type Ia SN sample. We also include a comparative analysis of the performance of the SMP photometry with respect to the real-time DiffImg forced photometry and find that SMP photometry is more precise, more accurate, and less sensitive to the host-galaxy surface brightness anomaly. The public release of the light curves and ancillary data can be found at github.com/des-science/DES-SN5YR and doi:10.5281/zenodo.12720777.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Plant Bioengineering Atlas: A Knowledge Graph of Genes, DNA Constructs, and Plant Traits.

Plant bioengineering has generated tens of thousands of genotype-to-phenotype relationships, but this knowledge remains fragmented across narrative literature and difficult to use computationally. Inconsistent descriptions of DNA constructs, host species, and traits, including variable species names, omitted regulatory elements, and inconsistent gene symbols, impede data reuse, comparative analysis, and design-build-test-learn cycles. Here, we present the Plant Bioengineering Atlas, a literature-mined, ontology-grounded knowledge base assembled using an artificial intelligence (AI)-aided extraction pipeline. A large language model parsed open-access primary research articles to generate structured, provenance-anchored records of engineered genes, modification types, promoter-gene-terminator constructs, host species, target traits, and reported phenotypes, with every record traceable to its source. The current release contains 14,358 curated records encompassing 6,998 distinct genes across 436 plant species from 6,452 papers published between 2000 and 2026. Corpus analysis reveals that experiments are concentrated in a small group of model and crop species, disease and pathogen resistance is the most frequently engineered trait class, and constitutive regulatory parts (particularly the CaMV 35S promoter and NOS terminator) remain pervasive. Two in five records omit one or both flanking regulatory elements (i.e., promoter and terminator), while only 23.4% describe cassettes in which both elements resolve to named part classes, exposing a systematic reproducibility gap. We organize these data into a knowledge graph linking genes, constructs, species, and traits; provide access through an interactive web portal; and propose an AI-compatible documentation standard for AI-ready reporting. The Plant Bioengineering Atlas provides a foundation for data-driven hypothesis generation and AI-aided plant biodesign.

, Genes, DNA Constructs↗

DOE OSTI2026

A Systematic Framework for Tuning Open-Source Multifunctional IBR Models To Emulate OEM Black-Box Fault Dynamics

This paper presents a systematic framework to tune a generic IBR EMT model to match with an OEM provided balckbox inverter model based on the fault current responses. The key learnings and findings are summarized as follows: The tunable key parameters include inner control loops and current limiters to align the fault current magnitude, sequence content, and phase trajectories with the OEM models across diverse fault type and locations. The tuned model's fidelity is validated through comparative analysis with an OEM blackbox model, assessing both the fault current response and the responses of multiple relay elements. The results demonstrate the tuned generic model can trigger relay decision logic that is identical or near identical to that of the OEM model, thus generating very good match model for fault studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Tandem Photovoltaics Core Program Final Technical Report

The Tandem Photovoltaics Core Program was a multi-year initiative aimed at advancing hybrid tandem solar cell technologies to enhance solar module efficiency beyond the limits of single junction devices. This project focused on the development, testing, and scaling of prototype photovoltaic devices, with the goal of achieving commercial relevance and driving industry adoption. The work was divided into three tasks: 1) Comparative Analysis of Tandem Technologies: This task focused on quantifying energy yield under real-world conditions and assessing economic viability of tandems relative to silicon-based modules. The project's modeling framework incorporated performance data, cost of materials, and manufacturing process impacts to optimize tandem designs 2) Tandem Integration and Prototyping: In this task, we developed innovative tandem designs by combining metal halide perovskite (MHP) top cells and silicon (Si) bottom cells. The project focuses on both mechanical integration and direct deposition techniques to enable compatibility with commercially relevant Si technologies, such as passivated contact or PERC cells. 3) Scale-up and Reliability: This task addressed the challenges of large-area fabrication by developing scalable deposition methods and robust interconnection schemes for tandems. The project looked at different accelerated testing such as thermal cycling, damp heat exposure, and potential induced degradation, to ensure long-term stability of devices in field conditions. Tandem solar cells can greatly increase module efficiency beyond conventional single junction (SJ) devices, which are approaching their theoretical limit. There are many ways to fabricate a tandem cell or module in terms of materials used, configuration, and terminal connection. This SETO core project focused critical factors in enabling tandems to enter the market, including hardware integration, technoeconomic analysis (TEA), and energy yield analysis. We focused on MHP/Si hybrid tandem solar cells and modules as a model system for their versatility in module design comparisons, providing valuable insights for other tandem options. While champion cells with areas <1cm2 are regularly demonstrated by groups around the world, it is significantly more challenging to translate these advances into modules, and fewer institutions and companies are working at the module level. This project addressed questions about module fabrication, testing, and reliability that are hard to answer without actually fabricating prototypes. We also performed analysis and road-mapping activities to understand the potential for a wider variety of tandems, including all-perovskite tandems fabricated in collaboration with the Perovskite PV core program. Detailed technical results from this project are described for each task in Section 7.

14 SOLAR ENERGY↗

DOE OSTI2025

Evaluating Thermostats' Deadbands Using HVAC Hardware-In-the-Loop Experiment for Advanced Control Strategies: Preprint

Smart thermostats have gained significant popularity due to their potential for optimizing energy consumption and enhanced user control while ensuring occupants' comfort. The deadband, also referred to as temperature differential, is defined as the temperature difference between the desired setpoint and upper threshold or lower threshold for the HVAC equipment to turn on. It is a key factor influencing energy efficiency and user satisfaction. This paper presents a comparative analysis of the deadbands of five different smart thermostats, tested with a heat pump, aiming to identify variations in their deadband settings and implications for energy management. The experimental study was conducted using a HVAC hardware-in-theloop (HIL) system that integrates smart thermostats with physical HVAC equipment in a simulated house environment. The study explores the trade-offs between energy efficiency and occupant comfort and highlights how different thermostats participating in demand response event cycle differently based on their deadband settings. The findings offer valuable insights into how selecting the right thermostat or configuring smart thermostat with appropriate deadband settings can be leveraged to enhance demand response capabilities, shift loads effectively and improve operational flexibility in HVAC systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Data-driven modeling of dynamic occupant thermostat override behavior for demand response applications

Buildings consume nearly 40% of global energy and produce similar emissions. Whiletechnological advances address efficiency, occupant behavior causes energy use variations up to 300% between identical buildings. This gap between predicted and actual building performance impacts building design, operations, and grid demand management programs. Through analyses of smart thermostat data from 1,400 single-occupant homes, the researchdemonstrates that occupants respond to 8°F thermostat setpoint changes within a median of 15 minutes, while 2°F changes trigger responses within a median of 30 minutes. This highlights an understudied temporal relationship between thermostat setbacks and response time of occupant behaviors. Models of such behavior dynamics are required to incorporate occupant impacts into building performance simulation. A key contribution of this dissertation is the Thermal Frustration Theory (TFT), which positsthat thermal discomfort driven behaviors are caused by the time-accumulation of discomfort, not simply a temperature deviation threshold or a delay from an initiating event. Using a dataset of 634 thermostats, each with 25+ manual setpoint changes, a comparative analysis of TFT and comfort zone and a delayed response theories demonstrated that personalized TFT models better predict when manual setpoint change occur. This was measured by the area under the curve statistical measure (AUC); all three models perform similarly by a Matthews Correlation Coefficient measure. Higher AUC performance is especially important for modeling occupant behavior in demand response programs where false negatives of rare occupant interactions could adversely affect grid stability. EnergyPlus based simulations were conducted with TFT-derived occupant models, demonstrating the ability to identify parameters of known TFT models from only data observable with smart thermostats, even under the presence of noise from routine overrides. Overall, the dissertation highlights that thermostat interactions are neither static,instantaneous, nor driven solely by the environment. Instead, temporal accumulation of discomfort and routine-based behavior play important roles. The methodology and results offer a pathway towards more accurate modeling of human-building interactions for policy assessment, building design, and demand response programs.

Sharma, Kunind [Northeastern University] (ORCID:00↗

DOE OSTI2025

Evaluating Thermostats’ Deadbands Using HVAC Hardware-In-the-Loop Experiment for Advanced Control Strategies

Thermostats play a crucial role in energy consumption, user control, and occupant comfort by serving as the interface between the heating, ventilation, and air conditioning (HVAC) system and the building's occupants. The deadband, also referred to as temperature differential, is defined as the temperature difference between the desired setpoint and upper threshold or lower threshold for the HVAC equipment to turn on or off. It is a key factor influencing energy efficiency and user satisfaction. This paper presents a comparative analysis of the deadbands of five different thermostats, tested with a residential heat pump, aiming to identify variations in their deadband settings and implications for energy usage and management. The experimental study was conducted using a HVAC hardware-in-the-loop (HIL) system that allows thermostats to be connected with physical HVAC equipment, driven by conditions in a simulated residential building. The study explores the trade-offs between energy efficiency and occupant comfort and highlights how different thermostats cycle differently based on their deadband settings. The findings offer valuable insights into how thermostat deadband affects comfort and energy use, as well as the cycling frequency of a heat pump.

Ramaraj, Sugirdhalakshmi [National Renewable Energ↗

DOE OSTI2026

Development of a Digital Twin for Hydrogen Dispersion and Safety Assessment in an Electrolyzer-Based Hydrogen Production Facility: Preprint

Digital twin models are virtual representations of physical systems that use real-time data to simulate and optimize performance. This study presents the development and initial implementation of a digital twin (DT) for the electrolyzer-based hydrogen production facility at the National Renewable Energy Laboratory (NREL)'s Advanced Research on Integrated Energy Systems (ARIES), focused on enhancing safety and optimizing sensor placement through physics-based simulations and metadata integration. The DT incorporates detailed facility-specific information, including component layout, leak locations, and controlled release parameters, to model hydrogen dispersion under varying environmental conditions. Using steady-state computational fluid dynamics (CFD) simulations informed by real meteorological data, such as wind speed, direction, and vertical wind profiles, the DT enables visualization of hydrogen plume behavior and spatial concentration distributions. Comparative analysis between high and low wind speed scenarios illustrates the significant influence of wind dynamics on plume shape and extent, with horizontal momentum dominating dispersion at higher speeds, while buoyancy effects become more prominent under low wind conditions. These simulations generate a rich dataset embedded within the DT, allowing users to assess potential leak outcomes and identify optimal sensor locations based on concentration thresholds. The model supports scenario-based analysis to guide safety strategies and equipment deployment for open-area hydrogen infrastructure. The digital twin thus serves as a dynamic platform for virtual prototyping, providing predictive insight into hydrogen behavior and enhancing risk-informed decision-making. This initial phase establishes a validated foundation for future integration of transient, uncontrolled leak scenarios and real-time sensor feedback, positioning the DT as a critical tool for safety design, operational planning, and adaptive monitoring in hydrogen systems. Overall, the approach demonstrates the value of combining environmental data with digital simulations to inform safer and more efficient deployment of hydrogen technologies.

08 HYDROGEN↗

DOE OSTI2026

Generative AI in Supply Chain Management: Applications, Challenges, and Future Directions

Supply chain management (SCM) is undergoing rapid transformation due to increasing global complexity, demand volatility, and operational disruptions. Generative Artificial Intelligence (GenAI) has emerged as a powerful paradigm capable of synthesizing data, simulating operational scenarios, and enabling adaptive decision-making across supply chain networks. This paper presents a survey of GenAI’s role in SCM, focusing on its applications in predictive analytics, autonomous logistics, and fraud detection. Unlike traditional AI systems that rely primarily on predictive analytics, GenAI models, including large language models, generative adversarial networks, and diffusion-based architectures, enable the creation of synthetic supply chain scenarios and autonomous optimization strategies. This survey provides (1) a taxonomy of GenAI techniques for supply chain applications, (2) a comparative analysis of generative AI approaches with traditional machine learning, reinforcement learning, and blockchain-based methods, and (3) a discussion of key challenges such as data privacy, interpretability, and integration with legacy enterprise systems. Furthermore, we outline open research problems and propose directions for future research toward autonomous, resilient, and sustainable AI-driven supply chains.

15 - GEOTHERMAL ENERGY↗