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DOE OSTI2021

Advances and opportunities in materials science for scalable quantum computing

We report that by harnessing unique quantum mechanical phenomena, such as superposition and entanglement, quantum computers offer the possibility to drastically outperform classical computers for certain classes of problems. The realization of this potential, however, presents a substantial challenge, because noise and imperfections associated with the materials used to fabricate devices can obscure the delicate quantum mechanical effects that enable quantum computing. Hence, progress in synthesis, characterization, and modeling of materials for quantum computing have driven many exciting advances in recent years and will become increasingly important in the years to come. As progressively more complex, multi-qubit systems come online, and as significant government and industrial investment drives research forward, new challenges and opportunities for materials science continue to emerge. The articles in this issue survey the current state of materials science progress and obstacles for some leading quantum computing platforms; opportunities for deeper involvement by materials scientists abound. Ultimate realization of the full potential of quantum computers will require a multidisciplinary effort spanning many traditional areas of expertise.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Interpretable Machine Learning for Characterizing Electric Vehicle Charging Behavior: Insights from Real-World Data

As electric vehicle (EV) adoption rises globally, concerns about the impact on aging electrical grids grow, particularly regarding the charging behavior of EV drivers. This study analyzes real-world driving and charging data from Ford battery electric vehicles (BEVs) collected between 2018 and 2019 to develop interpretable models that characterize charging behavior and quantify influencing factors. Prior research has relied on assumptions regarding driver behavior, often overlooking actual charging patterns. By employing generalized linear mixed models (GLMMs), this work offers insights into how various elements, such as next trip distance and state of charge (SOC), influence charging decisions. The dataset comprises over three million park-trip pairs from 1,997 vehicles, revealing that features related to driving behavior significantly dictate charging behavior, while infrastructure and regional factors have lesser impacts. The findings suggest that existing simulation models may oversimplify EV charging behavior assumptions. This work utilizes real-world EV driving and charging data to train interpretable models that describe charging behavior and quantify the factors most associated with how drivers use charging infrastructure. This research underscores the need for interpretable, data-driven methodologies to inform future EV infrastructure planning and grid management.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2026

Quantifying market volume sensitivity to material property modifications in polyhydroxybutyrate: A parametric analysis approach

Polyhydroxybutyrate (PHB), a biodegradable biopolymer, represents a promising alternative to petroleum-based thermoplastics. However, despite consistent market growth, PHB faces persistent commercialization challenges that limit widespread adoption. Existing research has focused predominantly on optimizing PHB production processes, leaving a critical gap in understanding which material property modifications would most effectively enhance market competitiveness. This study addresses this gap by systematically analyzing the relationship between polymer material properties and market performance using U.S. market data from 2008 to 2021 for 21 thermoplastic polymers across 19 material properties. We employed principal component regression to identify property modifications that could maximize market volume while reducing CO 2 emissions. Our parametric analysis revealed that two specific material properties – Hardness Shore A and Sheet Extrusion Temperature – significantly influence PHB marketability across different price points. Market simulations demonstrated that a 10% increase in Hardness Shore A could increase PHB market volume by 431.5 million kg while reducing emissions by 188.7 kg CO 2 . A similar 10% increase to Sheet Extrusion Temperature could yield a 297.5 million kg volume increase and a 99.2 kg CO 2 reduction in emissions. Critically, this approach is agnostic to the specific methods required to achieve these property changes, instead providing material scientists with quantitative, data-driven targets for R&D prioritization. Here, this framework offers a novel methodology for evaluating biopolymer competitiveness and supporting strategic decisions to accelerate PHB market adoption and contribute to decarbonization of the plastics industry.

09 BIOMASS FUELS↗

DOE OSTI2024

Graph-learning approach to combine multiresolution seismic velocity models

SUMMARY The resolution of velocity models obtained by tomography varies due to multiple factors and variables, such as the inversion approach, ray coverage, data quality, etc. Combining velocity models with different resolutions can enable more accurate ground motion simulations. Toward this goal, we present a novel methodology to fuse multiresolution seismic velocity maps with probabilistic graphical models (PGMs). The PGMs provide segmentation results, corresponding to various velocity intervals, in seismic velocity models with different resolutions. Further, by considering physical information (such as ray path density), we introduce physics-informed probabilistic graphical models (PIPGMs). These models provide data-driven relations between subdomains with low (LR) and high (HR) resolutions. Transferring (segmented) distribution information from the HR regions enhances the details in the LR regions by solving a maximum likelihood problem with prior knowledge from HR models. When updating areas bordering HR and LR regions, a patch-scanning policy is adopted to consider local patterns and avoid sharp boundaries. To evaluate the efficacy of the proposed PGM fusion method, we tested the fusion approach on both a synthetic checkerboard model and a fault zone structure imaged from the 2019 Ridgecrest, CA, earthquake sequence. The Ridgecrest fault zone image consists of a shallow (top 1 km) high-resolution shear-wave velocity model obtained from ambient noise tomography, which is embedded into the coarser Statewide California Earthquake Center Community Velocity Model version S4.26-M01. The model efficacy is underscored by the deviation between observed and calculated traveltimes along the boundaries between HR and LR regions, 38 per cent less than obtained by conventional Gaussian interpolation. The proposed PGM fusion method can merge any gridded multiresolution velocity model, a valuable tool for computational seismology and ground motion estimation.

Geochemistry & Geophysics↗

DOE OSTI2021

BETO 2021 Peer Review - Inverse Bioproduct Design Through Machine Learning and Molecular Simulation

This work aims to identify performance advantaged bioproducts (PABPs) through property prediction, which will guide experimental synthesis. The impact of this work will be faster market adoption of bioproducts with greater performance relative to incumbent products. We have identified >106 bioproduct candidates, but only some will have superior performance to create a market pull. High-throughput property prediction, enabled by machine learning, and elucidation of structure-function relationships, enabled by molecular simulation, provide a hypothesis driven approach for down selection of candidate biomolecules to pursue experimentally. To enable machine learning and molecular simulation for bioproduct discovery, automated structure generation and embedding must capture relevant features for prediction, databases must cover domains applicable to biobased products, and best practices for simulation of polymer systems must be developed. To address these challenges, we have established bioproduct relevant datasets, developed high-throughput polymer structure generation, and built end-to-end neural networks that have predicted 8 properties for >1.4 x 106 biopolymers. A molecular simulation pipeline for building, running, and analyzing polymers and polymer additives is being used to predict performance and develop design principles of biobased products. In collaboration with the PABP synthesis project, these computational tools are guiding synthesis and informing design of PABPs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Advancing Agrivoltaic Modeling With ADAM

Designing an agrivoltaic system presents a complex set of tradeoffs around PV system configuration, resulting performance, agricultural needs, and system economics. Developing tools for agrivoltaic analysis can assist system designers when making decisions related to these tradeoffs. We are developing the Agrivoltaics Design and Analysis Model (ADAM) as a free, publicly available web tool for agrivoltaics economics analysis. Features of ADAM include automated calculations for available agrivoltaic cropland, user-friendly configuration changes, inter-row irradiance calculations, and integrated economic modeling of energy and non-energy revenues. We will discuss the iterative process of agrivoltaic tool development including tradeoffs between accuracy and uncertainty, feature prioritization, and ease of use driven by our multi-disciplinary stakeholder design process. Finally, we will share modeling results from existing agrivoltaics systems as a preliminary case study.

14 SOLAR ENERGY↗

DOE OSTI2025

Closing the Loop between In Situ Stress Complexity and EGS Fracture Complexity

We present an agent-guided approach to CAD geometry decomposition that automates hex/hybrid meshing with graph neural networks (GNNs) to accelerate next-generation ModSim workflows. Our end-to-end pipeline (i) reduces 3D boundary-representation (B-Rep) models to a 2D chordal axis skeleton (CAT) and then to a 1D bipartite graph of surface and curve nodes, (ii) assigns per node labels as Cubit® WebCut actions, (iii) trains a multi-action GNN under supervised learning, and (iv) predicts five surface-node and three curve-node actions on out-of-distribution test geometries. Each graph node carries geometric, topological, and meshing attributes drawn from the B-Rep “skin” and CAT “skeleton,” with two-way mappings across 3D↔2D↔1D representations to maintain traceability back to 3D CAD. The supervised learning model exhibits stable convergence of the binary cross-entropy loss and achieves 98.7% accuracy on unseen lattice models. To operationalize decision-making, we rank predicted commands by geometric significance and prototyped the agent-guided workflow through the Cubit® Meshing PowerTool GUI. As a stretch goal, we explore reinforcement learning (RL) to reduce or remove label requirements and to learn policies for action sequences that maximize total reward (e.g., size of hex-meshable regions and resulting hex mesh quality). When all-hex meshing is not feasible, the agent assists in producing hybrid meshes—prioritizing hex in critical regions and transitioning to tetrahedral elements (tets) elsewhere—maintaining fidelity while ensuring robustness. The overarching objective is to replace manual, heuristics-based decomposition with data-driven, reproducible automation, cutting meshing turnaround time by orders of magnitude. We anticipate direct impact on simulation workflows through intelligent, scalable decomposition of complex CAD models into hex-meshable subdomains.

42 ENGINEERING↗

DOE OSTI2024

Multi-Task with Procter and Gamble (CRADA No. NFE-10-02672)

The purpose of this Cooperative Research and Development Agreement (CRADA) between UT-Battelle, LLC (the “Contractor) and Procter & Gamble Company (the “Participant”) is the development of a research partnership to create new tools, tests and analytical methods to improve the performance, safety and/or environmental quality of chemicals, advanced materials, food products and manufacturing processes. The Participant operates in three global business units: Beauty, Health and Well-Being and Household Care. Some of its worldwide products include Head and Shoulders®, Pantene®, Gillette® razors and personal care products, Crest®, Dawn®, Tide®, Bounty®, Duracell® batteries; and Iams® pet food among others. At its core, however, the Participant is a science driven company. It supports one of the most robust industrial research and development (R&D) programs in the world. The Participant uses this rich foundation of science to drive innovation across all of its product lines. But the innovation process is not confined in-house The Participant pursues an “open innovation” policy, seeking partnerships with scientists and researchers in universities and national laboratories where it can contribute its extensive knowledge assets and collaborate to advance scientific understanding. The research under this multi-task CRADA was directed under the following general task areas and, throughout the duration of this CRADA the work statement was modified to match the needs of the Parties and the direction of the research. (1) Software modeling, simulation and development; (2) Manufacturing Technologies; (3) Supply Chain Optimization, (4) Advanced Materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

ARM-IRL: Adaptive Resilience Metric Quantification Using Inverse Reinforcement Learning

The resilience of safety-critical systems is gaining importance due to the rise in cyber and physical threats, especially within critical infrastructure. Traditional static resilience metrics may not capture dynamic system states, leading to inaccurate assessments and ineffective responses to cyber threats. This work aims to develop a data-driven, adaptive method for resilience metric learning. We propose a data-driven approach using inverse reinforcement learning (IRL) to learn a single, adaptive resilience metric. The method infers a reward function from expert control actions. Unlike previous approaches using static weights or fuzzy logic, this work applies adversarial inverse reinforcement learning (AIRL), training a generator and discriminator in parallel to learn the reward structure and derive an optimal policy. The proposed approach is evaluated on multiple scenarios: optimal communication network rerouting, power distribution network reconfiguration, and cyber–physical restoration of critical loads using the IEEE 123-bus system. The adaptive, learned resilience metric enables faster critical load restoration in comparison to conventional RL approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Replace Human Intelligence with Fast and Smart Geometric Reasoning and Graph Neural Network to Accelerate Next Gen ModSim Workflows

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Safe Reinforcement Learning-Based Transient Stability Control for Islanded Microgrids With Topology Reconfiguration

This paper proposes a safe reinforcement learning (RL)-based transient stability emergency control (TSEC) method for islanded microgrids. RL requires extensive interaction with the environment to learn control strategies, hence, a data-driven approach is used as a substitute for time-consuming time-domain simulation calculations. Deep sigma point processes (DSPP), which is a Gaussian process model, is utilized to predict the normal distribution of transient stability of microgrids and to construct a transient stability chance constraint. Reward-constrained policy optimization (RCPO) can simultaneously achieve objective prediction, policy learning, and constraint cost coefficient update across multiple timescales. RCPO interacts with the DSPP-based microgrid environment through a multi-process parallel manner, greatly increasing the training speed. Case studies on a real islanded microgrid demonstrate that the proposed method can efficiently and quickly obtain the optimal emergency control strategy while adhering to all hard constraints.

14 SOLAR ENERGY↗

DOE OSTI2026

Data Center Cybersecurity, Supply Chain Risk Management, and Emerging Regulation Cohort Summary: Takeaways and Action Plans

This report summarizes the outcomes of the Data Center Cohort under the Department of Energy’s Technical Assistance for Digital Assurance (TADA) initiative, aimed at enhancing grid resilience through cybersecurity, supply chain risk management (SCRM), and Cyber-Informed Engineering (CIE). The cohort engaged 17 organizations across utilities, data center operators, vendors, and technology providers in three sessions combining presentations, discussions, and exercises. Key topics included AI-driven load behavior, cybersecurity vulnerabilities in UPS/BESS and cooling systems, governance gaps at utility–data center boundaries, and supply chain integrity. Five cross-cutting themes emerged: interconnection architecture vulnerabilities, fragmented governance, AI-driven stability risks, lack of regulatory frameworks, and long-term supply chain concerns. Actionable recommendations were developed, including implementing DMZ segmentation, formalizing vendor access agreements, designing AI workload limits, and advancing standards through NERC and state-level programs. These strategies aim to strengthen resilience, clarify responsibilities, and ensure secure integration of data centers into the grid.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2017

Cloudy with a Chance of Solar Flares: The Sun as a Natural Hazard

Space weather is a naturally occurring phenomenon that represents a quantifiable risk to space- and ground-based infrastructure as well as society at large. Space weather hazards include permanent and correctable faults in computer systems, Global Positioning System (GPS) and high-frequency communication disturbances, increased airline passenger and astronaut radiation exposure, and electric grid disruption. From the National Space Weather Strategy, published by the Office of Science and Technology Policy in October 2015, space weather refers to the dynamic conditions of the space environment that arise from emissions from the Sun, which include solar flares, solar energetic particles, and coronal mass ejections. These emissions can interact with Earth and its surrounding space, including the Earth's magnetic field, potentially disrupting technologies and infrastructures. Space weather is measured using a range of space- and ground-based platforms that directly monitor the Sun, the Earth's magnetic field, the conditions in interplanetary space and impacts at Earth's surface, like neutron ground-level enhancement. The NASA Goddard Space Flight Center's Space Weather Research Center and their international collaborators in government, industry, and academia are working towards improved techniques for predicting space weather as part of the strategy and action plan to better quantify and mitigate space weather hazards. In addition to accurately measuring and predicting space weather, we also need to continue developing more advanced techniques for evaluating space weather impacts on space- and ground-based infrastructure. Within the Earth's atmosphere, elevated neutron flux driven by atmosphere-particle interactions from space weather is a primary risk source. Ground-based neutron sources form an essential foundation for quantifying space weather impacts in a variety of systems.

neutron flux↗

DOE OSTI2023

Incorporation of market signals for the optimal design of post combustion carbon capture systems

Recent studies have shown that fossil generators equipped with post-combustion carbon capture (PCC) systems are needed to reduce the cost of deep decarbonization. Such generators need to be flexible and responsive to grid conditions, particularly in a high variable renewable energy (VRE) environment. In this work, we evaluate the net present value (NPV) of retrofitting an existing natural gas combined cycle (NGCC) unit with a flexible PCC system while incorporating market signals from a high VRE grid. We use our industrial partner’s NGCC configuration as representative of existing NGCC units and Svante’s rapid-temperature swing adsorption (TSA) for PCC. Because of its ability to rapidly startup/shutdown and ramp-up/ramp-down, the chosen capture technology is very attractive for load-following operations. For a given set of market signals, we formulate a two-stage stochastic multi-period optimization problem, under the price-taker assumption, to simultaneously optimize the design of the capture system and operation of the entire plant. Rigorous models for the NGCC unit, PCC system, and compression system are developed using commercial process simulators and validated with either plant or vendor data. For computational tractability, we develop surrogate/reduced-order models for use in the optimization problem. The surrogate model for the NGCC plant is constructed by linearizing the rigorous dynamic model at 75% load, while data-driven nonlinear surrogate models for the capture and compression systems are constructed using simulation data from the rigorous models. The optimization problem, formulated as a mixed integer bilinear program, is implemented in the IDAES® integrated platform and solved to global optimality using Gurobi 9.5. Using this formulation, we determine the profitability of retrofitting an existing NGCC unit with the chosen capture system for multiple regions in the U.S. under two scenarios with different carbon prices. Importantly, the results show that the optimal decision strongly depends on the region and on the carbon price, thereby demonstrating the importance of the inclusion of market signals in the design process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Establishing nationwide power system vulnerability index across US counties using interpretable machine learning

Power outages have become increasingly frequent, intense, and prolonged in the US due to climate change, aging electrical grids, and rising energy demand. However, largely due to the absence of granular spatiotemporal outage data, we lack data-driven evidence and analytics-based metrics to quantify power system vulnerability. This limitation has hindered the ability to effectively evaluate and address vulnerability to power outages in US communities. Here, in this work, we collected ∼179 million power outage records at 15-min intervals across 3022 US contiguous counties (96.15 % of the area) from 2014 to 2023. We developed a power system vulnerability assessment framework based on three dimensions (intensity, frequency, and duration) and applied interpretable machine learning models (XGBoost and SHAP) to compute Power System Vulnerability Index (PSVI) at the county level. Our analysis reveals a consistent increase in power system vulnerability across the US counties over the past decade. We identified 318 counties across 45 states as hotspots for high power system vulnerability, particularly in the West Coast (California and Washington), the East Coast (Florida and the Northeast area), the Great Lakes megalopolis (Chicago-Detroit metropolitan areas), and the Gulf of Mexico (Texas). Our heterogeneity analysis indicates that urban counties and those located along regional transmission boundaries tend to exhibit significantly higher vulnerability. Our results highlight the significance of the proposed PSVI for evaluating the vulnerability of communities to power outages. The findings underscore the widespread and pervasive impact of power outages across the country and offer crucial insights to support infrastructure operators, policymakers, and emergency managers in formulating policies and programs aimed at enhancing the resilience of the US power infrastructure.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Shedding light on U.S. small and midsize data centers: Exploring insights from the CBECS survey

As demand for digital services accelerates, the energy and environmental footprint of data centers faces increasing scrutiny. While hyperscale cloud facilities have driven efficiency gains, small and midsize U.S. data centers remain a critical yet underexamined segment with significant untapped potential for energy savings. This study leverages data from the Commercial Buildings Energy Consumption Survey (CBECS) to analyze trends in server stocks, computing customers, cooling system adoption and efficiency, and geospatial distribution from 2012 to 2018. Findings reveal a sharp decline in small and midsize data centers, from 1.764 million to 1.398 million, with server counts dropping from 5.177 million to 4.262 million—aligning with the broader shift toward cloud computing. More than 40 % of servers in small data centers and 55 % in midsize data centers are housed in office buildings, and over half of all servers are concentrated in climate zones 5A (cold), 3A (mixed-humid), and 4A (mixed-humid), with the highest densities in metropolitan hubs. While direct expansion units remain the dominant cooling system, a clear transition toward more energy-efficient solutions, particularly air economizers, is evident. By integrating server and cooling system distributions, we estimate Power Usage Effectiveness (PUE) and Water Usage Effectiveness (WUE) for U.S. data centers by size and year. Results show that midsize data centers are more energy-efficient but more water-intensive due to the widespread use of water-cooled chillers. These findings highlight the trade-offs in cooling system selection and provide a critical foundation for policies aimed at enhancing efficiency in an evolving data center landscape.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

The potential land requirements and related land use change emissions of solar energy

Although the transition to renewable energies will intensify the global competition for land, the potential impacts driven by solar energy remain unexplored. In this work, the potential solar land requirements and related land use change emissions are computed for the EU, India, Japan and South Korea. A novel method is developed within an integrated assessment model which links socioeconomic, energy, land and climate systems. At 25–80% penetration in the electricity mix of those regions by 2050, we find that solar energy may occupy 0.5–5% of total land. The resulting land cover changes, including indirect effects, will likely cause a net release of carbon ranging from 0 to 50 gCO 2 /kWh, depending on the region, scale of expansion, solar technology efficiency and land management practices in solar parks. Hence, a coordinated planning and regulation of new solar energy infrastructures should be enforced to avoid a significant increase in their life cycle emissions through terrestrial carbon losses.

14 SOLAR ENERGY↗

DOE OSTI2022

Insights into Methodologies and Operational Details of Resource Adequacy Assessment: A Case Study with Application to a Broader Flexibility Framework

Assessing and maintaining resource adequacy (RA) is a core pillar of power systems. However, recent changes in the physical makeup of these systems and the conditions under which these systems must operate have yielded a renewed interest in the methods, metrics, and assumptions that underpin RA assessments. In this paper, we systematically explore a wide range of RA modeling dimensions, including: the objective function and level of operational detail in the underlying model formulation; the quantity (look-ahead) and quality (accuracy) of data that is available for making operational decisions within those models; and the physical configuration of solar photovoltaics (PV) with battery storage hybrid resources. We apply a set of probabilistic RA tools and production cost modeling tools to a realistic test system based loosely on a future Electric Reliability Council of Texas power system dominated by solar PV resources. Under the assumptions of our system and models, we find that multi-stage probabilistic assessments may provide a more robust evaluation of RA by capturing a wider range of operational and system interactions, but this comes at a computational cost of 1-2 orders of magnitude longer run time depending on the specific configuration. In addition, the information on thermal generator availability impacts RA performance by an order of magnitude more than solar resource forecasts, which is driven by the comparatively larger magnitude of thermal outages than solar forecast errors within our test system. Lastly, the flexibility provided by hybrid and other resources can help reduce system load-shedding event frequencies and enable the system to be more robust to inaccurate forecast information, and alternative hybrid inverter sizes can impact RA levels by 1-2 orders of magnitude. Our results point to the importance of a broader flexibility framework to describe the interaction between (1) flexibility "supply" from both physical resource capabilities and operational constraints considered in the modeling, and (2) flexibility "demand" from forecast errors, thermal generator outages, and other sources of uncertainty, as well as their RA impacts. Results are likely sensitive to the system buildout explored; future work could consider additional system configurations and conditions.

ENERGY PLANNING, POLICY, AND ECONOMY,POWER TRANSMI↗