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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2023

Theoretical framework for new magnetic materials for quantum computing and information storage. Final report for the Award No. DE-SC0018910

The focus of this grant was on molecular magnetic materials for information storage and quantum computing. We have been developing robust, first-principle methods for computing relevant electronic and magnetic properties of molecular building blocks (SMMs) of novel magnetic materials and quantum computers. These tools enable theoretical modeling of SMMs’ behavior, facilitating the interpretation of experimental studies and aiding the design of novel magnetic materials. Our strategy is based on the spin-flip (SF) approach, which extends the hierarchy of black-box single-reference methods to strongly correlated systems. Specifically, we developed general scalable algorithms and computer codes for calculating molecular properties, with an emphasis on spin-related properties, such as zero-field splittings, hyperfine couplings, and g-tensors. While our primary focus was on SF wave functions and SF-TDDFT, the underlying theory and computer codes were formulated using reduced density matrices, such that these tools are applicable to a broader class of methods. To extend the scope of applicability of wave-function-based SF methods to larger systems, we developed reduced-scaling approaches for the equation-of-motion coupled-cluster (EOM-CC) methods and continue developing libtensor (our open-source general tensor contraction library for many-body methods). We carried out extensive benchmarks and also carried out several applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

EFIT‐AI: Machine Learning and Artificial Intelligence Assisted Equilibrium Reconstruction for Tokamak Experiments and Burning Plasmas (Final Report)

The EFIT-AI project is creating a modern advanced equilibrium reconstruction code suitable for tokamak experiments of burning plasmas. EFIT [1,2] was the first and is the most extensively used equilibrium reconstruction code in the world. This project builds on the production-level experience and adds key elements as follows. 1. A Model Order Reduction (MOR) version of the two-dimensional (2D) Grad-Shafranov equation solver (EFIT-MORNN) using physics-informed neural networks. 2. Improved optimization and data analysis capabilities using a Bayesian framework enhanced with machine learning. 3. A MOR version of the three-dimensional (3D) perturbed equilibrium reconstruction tool.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

A Guide for Public Utility Commissions: Building Internal Technical Capacity and Recruiting Talent for Grid Resilience

This guide offers insight into how PUCs can strategically expand their technical workforce to meet evolving gird resilience demands. It outlines critical skill sets needed to support informed regulatory decision-making around resilience, such as modeling and weather forecasting, electric power systems analysis, and advanced data interpretation. In addition, it provides strategies for developing technical talent both internally and through additional recruitment efforts. Two appendices provide a list of grid resilience training resources and a compendium of sample job descriptions that reflect grid resilience technical expertise for PUC consideration.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Convoluted filtering for process cycle modeling

Principles of materials science and engineering, physics, mathematics, and information science are used to extract knowledge and insights from the process-structure–property-performance relationships hidden in materials data. The process-structure modeling can be accelerated without loss of interpretability, with artificial intelligence tools that mimic the salient features of the process and process-structure relations. In this work, a novel convoluted model-filtering technique was exploited to build and successfully train the Convoluted Filter (CoFi) artifacts for Fe-based alloy heat treatment cycles. The artifacts were pre-trained to filter out deep models that change the surrogate microstructure state after the heat treatment at ambient conditions. Direct representation of the thermal cycle features within knowledge Graph facilitated development of meaningful data models for microstructure evolution, which reduce overfitting to limited datasets.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Computer Model Calibration with Time Series Data Using Deep Learning and Quantile Regression

Computer models play a key role in many scientific and engineering problems. One major source of uncertainty in computer model experiments is input parameter uncertainty. Computer model calibration is a formal statistical procedure to infer input parameters by combining information from model runs and observational data. The existing standard calibration framework suffers from inferential issues when the model output and observational data are high-dimensional dependent data, such as large time series, due to the difficulty in building an emulator and the nonidentifiability between effects from input parameters and data-model discrepancy. To overcome these challenges, we, in this work, propose a new calibration framework based on a deep neural network (DNN) with long short-term memory layers that directly emulates the inverse relationship between the model output and input parameters. Adopting the “learning with noise” idea, we train our DNN model to filter out the effects from data-model discrepancy on input parameter inference. We also formulate a new way to construct interval predictions for DNN using quantile regression to quantify the uncertainty in input parameter estimates. Through a simulation study and real data application with the Weather Research and Forecasting Model Hydrological modeling system (WRF-Hydro), we show our approach can yield accurate point estimates and well-calibrated interval estimates for input parameters.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Digital Twin Technology (“Morpheus”) for Optimized Building Operations [SWR-22-74]

The electrification of buildings is an important step to reducing greenhouse gas emissions across all industries. The management of increasingly electrified buildings is a complex pursuit, and there remains a need for cost-effective software capable of handling the computational burden required of such complexity. Through a partnership with Dallas Fort Worth (DFW) Airport, researchers at NREL have developed a digital twin modeling framework to optimize building operations, called Morpheus. Pairing predictive control with automatic fault detection and diagnostics, Morpheus decreases energy expenditures, costs, and faults for large facilities. Additionally, Morpheus employs artificial intelligence to continuously improve its performance using information provided by sensor systems, human experts with deep industry domain knowledge, and even from other similar machines or fleets of machines. Coupling this novel energy-management software with other digital twins, such as NREL’s Athena software for mobility operations, enables robust decision-making for asset and space management. The implementation of Morpheus at DFW has resulted in significantly improved HVAC system operations and reduced both peak power and overall energy consumption. This enhanced functionality comes at a more affordable price than previously developed digital twins and can be customized for other facilities’ geometries to provide optimal, individualized control of a facility’s energy consumption.

Chinde, Venkatesh↗

DOE OSTI2020

Measured Performance of Over the Range Microwave Range Hoods

The California residential building code requires kitchen exhaust ventilation to protect indoor air quality. The requirement can be met with a kitchen exhaust fan or a range hood that conforms to airflow and sound specifications based on certified, standard test results. Appliances that integrate an exhaust fan with an over the range microwave (OTRs) are popular for their space saving utility; but for years there were none with the certified performance data required for building code compliance. This project, initiated during that period, aimed to evaluate OTR models found in new California homes and compare their performance to range hoods that minimally met code requirements. The study aimed to expand on limited information available about OTR performance with a particular focus on measuring the fraction of cooktop-generated air pollutants that are captured and removed by the exhaust devices, a parameter called “capture efficiency”. Airflow and capture efficiency (CE) were measured in a simulated kitchen in Berkeley Lab’s FLEXLAB facility. Airflows were measured using several variations of a balanced-pressure flow method (Walker et al. 2001) including a protocol that had been used in the California Healthy Efficient New Gas Homes (HENGH) field study. Measurements were made for six OTRs observed in the field study, including three with certified test results (published after the start of this project) for airflow and sound. Measurements were also made on two standard range hoods with comparable airflows and costs to the OTRs, when accounting for the microwave functionality. CE was measured using the CO 2 emitted from burners while heating pots of water (POW) as a tracer and calculating the ratio of added CO 2 in the exhaust flow over the total CO 2 generated from burning fuel. Results show that OTRs generally met the California code requirements for airflow, which are the same as those of the residential ventilation standard of ASHRAE. It was determined that the field protocol used in HENGH study homes was biased low by ~14% on average. The CE performance of OTRs tested in this study were consistent with those tested under controlled conditions in prior studies, showing CE increasing with airflow and being higher for emissions occurring at the back cooktop burner(s) compared with front burner emissions. The measured CE covered a range of 40% to 85% for the front burners and 60% to 100% for the back burners. The relationship of CE to airflow for OTRs was within the range of those found for standard range hoods in this study and prior studies, with the key caveat that OTRs appear to have more consistent CE performance for emissions on the front burner.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

America Resilient Climate Conference

On April 14, 2021, scientists, policymakers, and other interested parties from research institutes, academia, and other organizations gathered together virtually at the America Resilient Climate Conference to discuss one of the most pressing challenges of the 21st century: building resilience to climate change. Climate change affects the security and health of all Americans. Coastal areas are enduring more frequent and severe flooding due to sea level rise and storm surge; western states and Alaska have experienced increasingly devastating wildfires, driven in part by hotter, drier, and longer fire seasons; and communities across the nation have suffered through extreme precipitation events and heat waves. Even if emissions are reduced aggressively in the near future, the world—and the United States—will continue to feel the impacts of climate change for decades to come, due to the continued accumulation of greenhouse gasses in the atmosphere. Consequently, it is essential to act now to protect natural and human assets from the gradual—as well as extreme—impacts of a changing climate. To build resilient communities, leaders and community members need science-based information about the potential impacts climate change will have decades into the future and for specific regions. Therefore, it is essential to develop high-resolution climate models that can project both various climate impacts and the interactions between earth system variables and humans down to regional and local scales. Collecting and curating data for such models and their computational requirements poses large challenges. In the future, artificial intelligence will be needed to increase their accuracy and reduce associated uncertainties. The investments in Earth system science and artificial intelligence made by the U.S. Department of Energy and other federal entities will be essential in addressing these challenges.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

AI Benchmark Democratization and Carpentry

Benchmarks are a cornerstone of modern machine learning, enabling reproducibility, comparison, and scientific progress. However, AI benchmarks are increasingly complex, requiring dynamic, AI-focused workflows. Rapid evolution in model architectures, scale, datasets, and deployment contexts makes evaluation a moving target. Large language models often memorize static benchmarks, causing a gap between benchmark results and real-world performance. Beyond traditional static benchmarks, continuous adaptive benchmarking frameworks are needed to align scientific assessment with deployment risks. This calls for skills and education in AI Benchmark Carpentry. From our experience with MLCommons, educational initiatives, and programs like the DOE's Trillion Parameter Consortium, key barriers include high resource demands, limited access to specialized hardware, lack of benchmark design expertise, and uncertainty in relating results to application domains. Current benchmarks often emphasize peak performance on top-tier hardware, offering limited guidance for diverse, real-world scenarios. Benchmarking must become dynamic, incorporating evolving models, updated data, and heterogeneous platforms while maintaining transparency, reproducibility, and interpretability. Democratization requires both technical innovation and systematic education across levels, building sustained expertise in benchmark design and use. Benchmarks should support application-relevant comparisons, enabling informed, context-sensitive decisions. Dynamic, inclusive benchmarking will ensure evaluation keeps pace with AI evolution and supports responsible, reproducible, and accessible AI deployment. Community efforts can provide a foundation for AI Benchmark Carpentry.

von Laszewski, Gregor [Virginia U.]↗

DOE OSTI2021

A novel probabilistic regression model for electrical peak demand estimate of commercial and manufacturing buildings

Due to the high cost of electricity in commercial and industrial sectors, demand forecast models have gained increasing attention. However, there are two unresolved issues: (1) Models are not adaptable when exposed to previously unknown data (2) The value of regression methods vs. state-of-the-art machine learning models has not been made apparent before. This study’s goal is to develop probabilistic demand estimation models. Herein, we propose a probabilistic Bayesian regression framework that can not only estimate future demands with high accuracy but also be updated once new information is available. By applying the proposed algorithm to two real-world case studies (commercial and manufacturing), we show a 40.3% and 30.8% improvement in terms of mean absolute error for the two cases. Moreover, the proposed technique outperforms powerful machine learning approaches, including support vector machine by 10.39%, random forest by 6.17%, and multilayer perceptron by 9.14% in terms of mean absolute percentage error.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Thermal Cooling Water Datasets for Electric Sector Modeling

This spreadsheet contains data inputs associated with representations of water (i.e., use, supply, costs) for thermo-electric based production. Values in this spreadsheet have been used to support multiple transmission-related planning studies, using models such as Regional Energy Deployment System Model (ReEDS). More information about associated studies can be found in Miara et al., 2019 (DOI: 10.1021/acs.est.9b03037); Cohen et al., 2022 (DOI: 10.1016/j.apenergy.2022.119193); and Cohen et al., 2024 (DOI TBD). Within these transmission-related studies, the values present in this spreadsheet are assigned for simulation of both existing units as well as new capacity build-outs. A summary of worksheets' content as well as associated sources are captured below.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

HP-FLEX: Field demonstration of the semantics-driven configuration of a Model Predictive Control system to make heat pumps flexible

Model Predictive Control (MPC) has demonstrated significant potential for optimizing building operations and enabling demand flexibility. However, the widespread adoption of MPC is hindered by complex manual configuration and commissioning processes that must be conducted by control experts working alongside building operators. These challenges drive up costs and reduce scalability, particularly when technical human resources and building automation systems are limited, such as in small and medium commercial buildings (SMCBs). This paper demonstrates how semantic standards, specifically ASHRAE 223P, can accelerate the adoption of MPC applications for load flexibility in SMCBs. The authors present a replicable control framework, titled “HP-FLEX” that leverages a building’s semantic model to bootstrap the required data configuration for an MPC controller developed for optimizing heat pump systems as flexible grid resources. The semantic model helps streamline the deployment workflow, particularly for site setup, data/control commissioning, and model setup. This integration enhances portability, transferability, and scalability of the HP-FLEX MPC, which has been developed to support MPC-based supervisory HVAC controllers in SMCBs. Additionally, the paper details the required building and thermostat metadata information to enable the HP-FLEX MPC based on field demonstrations. The new workflow was tested in a small commercial building located in California, U.S., and demonstrated a load shifting performance of 9% based on a dynamic pricing signal that varies by the hour. This work provides a practical pathway for transitioning sophisticated building applications from custom to standardized semantic representations, supporting the broader adoption of advanced control strategies like MPC. The framework also establishes a foundation for evolving metadata requirements as applications mature while maintaining compatibility with industry standards.

Paul, Lazlo↗

DOE OSTI2023

User Guide to the Facility Cybersecurity Capability Maturity Model (F-C2M2) Assessment

The Facility Cybersecurity Capability Maturity Model (F-C2M2) assessment was designed to help facilities address their unique cybersecurity challenges. Building upon the foundational principles of the U.S. Department of Energy (DOE) Cybersecurity Capability Maturity Model (C2M2), the F-C2M2 was explicitly tailored for federal facilities to help evaluate, benchmark, and enhance the cybersecurity capabilities of both their information technology (IT) and operational technology (OT) environments. This user guide was developed to facilitate a thorough understanding of the tool. Whether users are familiar with the original C2M2 or are new to the maturity model concept, this guide was designed to offer clarity, direction, and support.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

HP-FLEX: Field Demonstration of the Semantics-Driven Configuration of a Model Predictive Control System to Make Heat Pumps Flexible

Paul, Lazlo↗

DOE OSTI2022

Community Energy Planning: Best Practices and Lessons Learned in NREL's Work with Communities

The clean energy transition is accelerating due to local, state, and national actions combined with external market forces. Regardless of where goals are set and decisions are made, clean energy deployment occurs on the ground in communities. As a result, communities increasingly need technical expertise and assistance with planning for and managing the energy transition. Building on decades of work with state, local, and tribal jurisdictions, the National Renewable Energy Laboratory (NREL) increasingly provides community-driven modeling, analysis, and technical assistance to enable more data-driven and equitable community energy planning. To inform and enhance NREL's capabilities in community energy planning and provide a resource for others working in this space, the Joint Institute for Strategic Energy Analysis (JISEA) Sustainable Communities Catalyzer supported this best-practices presentation based on interviews with seasoned NREL practitioners and a literature review on equitable community energy planning. Findings include five best practices for community energy planning that NREL practitioners and others can apply to strengthen their impact: 1) do your homework in preparation for community interactions; 2) be humble, authentic, and honest in your interactions with community members; 3) respect community agency in every step of the process; 4) meet the community where they are; 5) democratize participation.

best practices↗

DOE OSTI2026

CMIP7 data request: land and land ice priorities and opportunities

The Land and Land Ice Theme in the Coupled Model Intercomparison Project Phase 7 (CMIP7) represents the current understanding of physical processes in land surface ecosystems, hydrology, cryosphere, and their physical interactions with other Earth system components. Simulations from Earth system models (ESMs) could provide crucial information for assessing planetary safety, such as critical tipping elements, and be used to inform climate risks for improving climate impact assessments and policy decisions. This paper presents a collaborative effort to identify scientific opportunities in the Land and Land Ice Theme of the CMIP7 Data Request. The proposed opportunities build upon advances in ESMs, including new freshwater system and land ice processes being included in CMIP7, as well as the scientific community's demand for high-frequency and sub-grid-scale land surface outputs. In total, 25 variable groups that contain 716 variables have been identified to be potentially available to the broad scientific audience for performing analysis in land–atmosphere coupling, hydrological processes and freshwater systems, glacier and ice sheet mass balance and their influence on the sea levels, land use, and plant phenology. Key reflections from this data request effort include advocacy for closer engagement between the user community and modeling groups, reduction in the technical barriers to tracking existing parameters and defining new variables, and more streamlined variable management. These will be essential to enhance the usability and reliability of CMIP7 outputs for climate and Earth system research and applications to a broad audience that relies on the CMIP7 endeavor.

Li, Yue [Univ. of California, Los Angeles, CA (Uni↗

DOE OSTI2021

Numerical Simulations of Geologic Storage Reservoir Management to Support Risk Mitigation Evaluation

This report provides a detailed description of a set of numerical simulations that represent reservoir behavior over time in response to different operational decision scenarios for detection of potential leakage and reduction or avoidance of leakage impact at a hypothetical geological carbon storage (GCS) site. These simulations serve as the basis for a series of GCS leakage risk forecasts that are to be developed using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), and a demonstration of a simple decision support workflow for evaluation of mitigation strategies based on results of those system model forecasts. This risk assessment and decision support study is forthcoming. Four injection scenarios were considered: a constant rate carbon dioxide (CO 2 ) injection case (base case), a case with CO 2 injection rate adjustment, a case with early termination of injection operations, and a case with brine extraction. CO 2 injection operations were controlled to ensure that the pressure transient remains below the defined manageable reservoir fracture pressure, with consideration shown to hypothetical locations within the modeled spatial domain where the overburden was weaker and lower transient pressure increases were allowable. Additionally, a brine extraction alternative was considered as a reservoir management and risk mitigation option to reduce reservoir pressure, steer the plume away from any hypothetical geohazard such as fault as needed, and enhance storage capacity. Such operational actions contribute to risk management overtime. This study explores the potential utility of reservoir management for risk reduction at GCS sites. This study shows that the injection design may modify the time to CO 2 breakthrough at a legacy well; in particular, these results show that brine extraction can add value for mitigating risk both by delaying leakage and reducing pressure build-up. For the scenario considered, both pressure plots and pressure distributions demonstrate that pressure build-up was decreased by 3% with brine extraction. Additionally, extraction of brine afforded enhancement of CO 2 storage capacity by 5% compared to the base case. These findings suggest that brine extraction has substantial potential to steer the risk-related reservoir effects away from known geohazards (e.g., faults and legacy wells) by conducting pressure transient effects and CO 2 plume movement toward the production well. Injection rate adjustment scenarios considered in this study show potential value for managing both reservoir pressure transients and CO 2 plume behavior. Operational actions for reducing injection and/or early termination of injection (as compared to the base case), however, require careful design; tailoring both the extent and timing of injection rate adjustment over the injection and post-injection operational period must be thoroughly planned to balance maximizing storage and minimizing subsurface environmental risk. The study also gives preliminary consideration to the effectiveness that monitoring strategy may play in providing useful information to inform reservoir management decisions for risk reduction. Two types of monitoring were considered: 1) pressure build-up or pressure transient; and 2) potential leakage detection from a CO 2 mass or plume. Four hypothetical legacy wells, two plugged and two abandoned, were placed in the model domain. Monitoring along these wells was measured over time in individual stacked reservoir formations and shale formations to support risk mitigation decisions, especially operational decisions that assisted in risk reduction. These simulations will serve as the basis for a series of GCS leakage risk forecasts that are to be developed using NRAP’s Open-IAM, and demonstration of a simple decision support workflow for comparative assessment of mitigation alternatives based on results of those system model forecasts. This risk assessment and decision support study is forthcoming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Coupling thermal energy storage with a thermally anisotropic building envelope for building demand-side management across various US climate conditions

Here, the thermally anisotropic building envelope (TABE) is a novel active building envelope that enhances energy efficiency and thermal comfort in buildings by transferring heat and cold between building envelopes and hydronic loops. When coupled with thermal energy storage (TES) units, the TABE + TES enables the storage of both heat and cold energy captured by the TABE roof or exterior walls. This stored energy can be later released by the TABE floor for indoor heating and cooling, benefiting both the grid and the end user. This paper evaluates the merits of TABE + TES for building demand-side management across various US climate conditions, focusing on peak load shaving, annual energy savings, and cost savings under time-of-use (TOU) electric rate schedules. Simulations were conducted by integrating time-of-day–informed, rule-based control strategies in MATLAB, TABE components and TES units in COMSOL Multiphysics, and whole-building energy analysis in EnergyPlus. A case study using the US Department of Energy’s prototype single-family detached house model in Birmingham, Alabama; Los Angeles, California; Oak Ridge, Tennessee; and Denver, Colorado, showed that the TABE + TES system achieved (1) 70 % peak load shaving in Los Angeles and Denver and 20 % in Birmingham and Oak Ridge; (2) significant peak electricity savings of 351–497 kWh, reducing peak energy consumption by 38 %–78 %; and (3) annual heating cost savings of 0.79 $\$$/m2–1.17 $\$$/m 2 and cooling cost savings of 0.60 $\$$/m 2 –1.17 $\$$/m 2 using a normal utility rate or low-TOU rate. The benefits of employing the TABE + TES system are even more significant under high TOU rates.

25 ENERGY STORAGE↗