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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Collaborative: Fundamental studies of how water influences the synthesis and behavior of zeolite catalysts for reactions in the circular carbon economy (Final Technical Report)

This project established a computational framework to predict and interpret how synthesis conditions control active site location in MFI zeolites and how those site distributions influence catalytic reactivity. The Hibbitts Group led the theoretical effort, applying periodic DFT calculations to quantify (i) SDA–framework–heteroatom interactions during crystallization and (ii) the energetics and mechanisms of arene methylation reactions within distinct MFI environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Thermal Reservoir Networks for Modularly Expandable Thermal Microgrids

The Department of Defense (DoD) faces the substantial challenge of cost-effectively retrofitting one to two installations per month, each comprising approximately 1,000 buildings, to improve resilience, reduce energy consumption, and enhance energy supply security. Achieving these objectives requires optimal system selection and effective risk mitigation during system integration. To address this need, we introduce Platform-Based Design (PBD), a structured, hierarchical methodology adapted from other industrial sectors to the domain of energy system retrofits. We demonstrate the effectiveness of PBD through a techno-economic feasibility study comparing geothermal-coupled thermal energy networks (TENs) with conventional energy systems for heating, cooling, and powering 17 buildings at Joint Base Andrews (JBA) in Maryland. Our analysis illustrates that the PBD approach enables rigorous, data-driven, sequential decision making, resulting in a family of Pareto-optimal systems, among which the TEN emerged as the most promising solution. The selected TEN design integrates geothermal borefields, heat recovery heat pumps, photovoltaic (PV) arrays, and battery storage. Compared to the baseline system – gas heating combined with air-source chillers – the proposed TEN reduces annual imported energy by 74% and peak electricity demand by 45%, achieves a levelized cost of energy of $\$0.210$/kWh, and substantially enhances resilience. Life-cycle costs increase by approximately 6%, and initial investment costs are about 2.5 times higher than the baseline. However, if central plant infrastructure, district loops, and utility-scale PV and battery systems are privately funded and operated, the initial investment would fall below the baseline system cost. Critical to achieving these significant performance improvements were detailed nonlinear dynamic simulations coupling geothermal heat transfer, energy system operation, and realistic feedback control logic. These simulations identified essential design modifications and control strategy refinements that substantially reduced energy use, peak demand, and compressor shortcycling, thereby improving durability and reliability—issues that would have been significantly more expensive to resolve during operation. Additionally, the verification step highlighted sensitivities to key design parameters that could reduce initial investment by approximately $\$2$ million and reduce annual life-cycle costs more than $\$300,000$. We recommend adopting the PBD methodology for future feasibility studies and TEN pilot projects to gain valuable operational experience. Furthermore, we recommend that DoD invest in transferring and scaling the PBD methodology to other installations. This entails developing standardized computational frameworks and component libraries as well as training industry in conducting PBD. Such investments would enable rapid, robust, reliable, and cost-effective retrofits, supporting DoD’s ambitious energy system modernization goals.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Analysis Description Languages for the LHC

An analysis description language is a domain specific language capable of describing the contents of an LHC analysis in a standard and unambiguous way, independent of any computing framework. It is designed for use by anyone with an interest in, and knowledge of, LHC physics, i.e., experimentalists, phenomenologists and other enthusiasts. Adopting analysis description languages would bring numerous benefits for the LHC experimental and phenomenological communities ranging from analysis preservation beyond the lifetimes of experiments or analysis software to facilitating the abstraction, design, visualization, validation, combination, reproduction, interpretation and overall communication of the analysis contents. Here, we introduce the analysis description language concept and summarize the current efforts ongoing to develop such languages and tools to use them in LHC analyses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Operational, gauge-free quantum tomography

As increasingly impressive quantum information processors are realized in laboratories around the world, robust and reliable characterization of these devices is now more urgent than ever. These diagnostics can take many forms, but one of the most popular categories is tomography, where an underlying parameterized model is proposed for a device and inferred by experiments. Here, we introduce and implement efficient operational tomography, which uses experimental observables as these model parameters. This addresses a problem of ambiguity in representation that arises in current tomographic approaches (the gauge problem). Solving the gauge problem enables us to efficiently implement operational tomography in a Bayesian framework computationally, and hence gives us a natural way to include prior information and discuss uncertainty in fit parameters. We demonstrate this new tomography in a variety of different experimentally-relevant scenarios, including standard process tomography, Ramsey interferometry, randomized benchmarking, and gate set tomography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

2020 Multiscale Microbial Dynamics Modeling Course

The 2020 Multiscale Microbial Dynamics course is adapted from the virtual 2020 Mutliscale Microbial Dynamics Summer School that was hosted by Environmental Molecular Sciences Laboratory (EMSL), a U.S. Department of Energy (DOE) science user facility located on the Pacific Northwest National Laboratory (PNNL) campus, in collaboration with the Joint Genome Institute (JGI) and the DOE Systems Biology Knowledgebase (KBase). The course course covers how to incorporate microbial metagenomic and environmental metabolite data from watershed ecosystems into metabolic and community modeling using computational frameworks, such as KBase and PFLOTRAN. The curriculum includes lectures and software and data analysis tutorials. All materials are freely accessible to the community as part of the 2020 Microbial Dynamics Summer School Organization in KBase.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Towards verifiable cancer digital twins: tissue level modeling protocol for precision medicine

Cancer exhibits substantial heterogeneity, manifesting as distinct morphological and molecular variations across tumors, which frequently undermines the efficacy of conventional oncological treatments. Developments in multiomics and sequencing technologies have paved the way for unraveling this heterogeneity. Nevertheless, the complexity of the data gathered from these methods cannot be fully interpreted through multimodal data analysis alone. Mathematical modeling plays a crucial role in delineating the underlying mechanisms to explain sources of heterogeneity using patient-specific data. Intra-tumoral diversity necessitates the development of precision oncology therapies utilizing multiphysics, multiscale mathematical models for cancer. This review discusses recent advancements in computational methodologies for precision oncology, highlighting the potential of cancer digital twins to enhance patient-specific decision-making in clinical settings. We review computational efforts in building patient-informed cellular and tissue-level models for cancer and propose a computational framework that utilizes agent-based modeling as an effective conduit to integrate cancer systems models that encode signaling at the cellular scale with digital twin models that predict tissue-level response in a tumor microenvironment customized to patient information. Furthermore, we discuss machine learning approaches to building surrogates for these complex mathematical models. These surrogates can potentially be used to conduct sensitivity analysis, verification, validation, and uncertainty quantification, which is especially important for tumor studies due to their dynamic nature.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗
DOE OSTI2025

Viability Assessment of Wind and Solar Renewable Energy Generation in Support of Nationwide Vehicle Electrification

In 2022, the U.S. transportation sector was the largest source of greenhouse gas emissions in the country, with the combination of passenger and commercial vehicles contributing 80% of these emissions. As adoption of passenger electric vehicles continues to climb, sights are being set on the electrification of heavy-duty commercial vehicle (HDCV) fleets. The sustainability of these shifts relies in part on the addition of significant renewable energy generation resources to both bolster the grid in the face of increased demand, and to prevent a shift in the source of greenhouse gas (GHG) emissions to the grid, as opposed to a true net reduction. Additionally, it is necessary to quantify the variations in economic viability across the country for these technologies as it pertains to their productive capabilities. Doing so will encourage investment and ensure that the transition to electrified HDCV fleets is commercially viable, as well as sustainable. In an effort to meet these goals, multiple computational frameworks are used to locate suitable land for renewable infrastructure development, and to quantify spatiotemporal variations in the potential energy generation and financial viability of development sites across the Unites States. First, the Oak Ridge Siting Analysis for power Generation Expansion tool (OR-SAGE) is used to assess the suitability of land for potential wind and solar energy development across the contiguous U.S. From there, resource data from the National Solar Radiation Database (NSRDB) and the Wind Integration National Dataset (WIND) are used in concert with the National Renewable Energy Laboratory (NREL) Renewable Energy Potential (ReV) model to calculate the variation in potential generation capacity for each resource. Additionally, the capital and operational expenditures are calculated for an example configuration of each renewable technology. These measures are then used to calculate the levelized cost of energy (LCOE) of potential sites. All of these results are then processed and analyzed to determine where in the U.S. solar and wind energy are most viable. This viability is based on available generation potential, consistency and stability of energy generation over time, and economic viability with respect to LCOE.

Miller, Brandon [ORNL] (ORCID:0009000300169201)↗
DOE OSTI2025

reVRt (reV Routing) [SWR-25-112]

The reV Routing (reVRt) tool is a computational framework for modeling and optimizing transmission infrastructure requirements for electrical grid connections. By employing a spatially-aware least-cost-path methodology, it allows users to incorporate a wide range of factors including siting constraints, regional component costs, land composition costs, point-of-interconnection costs, and network upgrade costs. Additionally, the tool enables advanced follow-on analyses, such as land characterization for potential transmission line routes, to support informed decision-making. Although it's designed to integrate seamlessly with the reV model, the reV Routing tool is versatile and can also be utilized independently for standalone analyses in transmission planning and resource assessment scenarios.

Pinchuk, Pavlo (Paul) [National Renewable Energy L↗
DOE OSTI2024

Analysis of Infrastructures for Processing Plastic Waste using Pyrolysis-Based Chemical Upcycling Pathways

Modern mechanical recycling infrastructure for plastic is capable of processing only a small subset of waste plastics, reinforcing the need for parallel disposal methods such as landfilling and incineration. Emerging pyrolysis-based chemical technologies can "upcycle" plastic waste into high-value polymer and chemical products and process a broader range of waste plastics. In this work, we study the economic and environmental benefits of deploying an upcycling infrastructure in the continental United States for producing low-density polyethylene (LDPE) and polypropylene (PP) from post-consumer mixed plastic waste. Our analysis aims to determine the market size that the infrastructure can create, the degree of circularity that it can achieve, the prices for waste and derived products it can propagate, and the environmental benefits of diverting plastic waste from landfill and incineration facilities it can produce. We apply a computational framework that integrates techno-economic analysis, life cycle assessment, and value chain optimization. Our results demonstrate that the infrastructure generates an economy of nearly 20 billion USD and positive prices for plastic waste, opening opportunities for compensation to residents who provide plastic waste. Our analysis also indicates that the infrastructure can achieve a plastic-to-plastic degree of circularity of 34% and remains viable under various external factors (including technology efficiencies, capital investment budgets, and polymer market values). Finally, we present significant environmental benefits of upcycling over alternative landfill and incineration waste disposal methods, and comment on ongoing work expanding our modeling methodology to other chemical upcycling pathway case studies, including hydroformylation of specific plastics to chemicals.

Interdisciplinary↗
DOE OSTI2020

Tools Assessing Performance

For the distributed wind industry, it can be challenging to accurately predict the performance and annual energy production of projects prior to their installation. The U.S. Department of Energy’s Tools Assessing Performance (TAP) project aims to improve wind resource characterization, thereby reducing the uncertainty of project performance and financing costs, increasing consumer confidence, and lowering the levelized cost of distributed wind energy. A collaborative effort among DOE National Laboratories, TAP will create a computational framework that provides the distributed wind community with access to newly developed wind resource data and modeling capabilities. These capabilities will allow users to perform timely and accurate performance assessments for distributed wind projects at locations across the United States.

wind, distributed, tools, performance↗
DOE OSTI2021

Accomplishments and Year-End Performance Report; Wind Energy Program: Fiscal Year 2021

The National Wind Technology Center (NWTC), located at the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL) Flatirons Campus, has been a driving force in advancing wind energy technology research worldwide since its designation as a DOE national research center in 1992. Enabled by the Flatirons Campus's world-class facilities, scientists, engineers, analysts, and researchers are pushing the frontiers of science to pursue wind energy innovation. In Fiscal Year (FY) 2021, NREL continued to provide the technical expertise, research capabilities, and industry understanding to support DOE's ambitious climate action and research goals by advancing technology, addressing market and deployment barriers, and driving down costs with more efficient, reliable, and predictable wind energy systems. One of several highlights, NREL received an R&D 100 Special Recognition Award for its Thermoplastic Resin System for Wind Turbine Blades. This breakthrough in the wind turbine manufacturing process will enable the production of recyclable blades that are stronger, longer, and less expensive, while increasing energy capture, decreasing energy and transportation costs, and increasing blade reliability. In a year when the entire U.S. economy struggled to address workforce gaps, an NREL study compared wind industry needs, training programs, and hiring practices with perspectives from students and recent college graduates. Researchers hope that, by pinpointing areas of disconnect, the expectations of employers who have difficulty filling entry-level jobs can better align with the preparation of the potential applicants who find it hard to break into the field. The lab also made numerous new data and modeling resources available in FY 2021. Recent NREL releases include a modeling tool for predicting the power performance and structural loads of wind turbines within a wind farm (FAST.Farm), a computational framework for modeling golden eagle behavior near wind farms, and 20 years of offshore wind data. Updates were also made to the widely used Wind Plant Integrated Systems Design and Engineering Model (WISDEM), which couples engineering and cost models to examine system-level trade-offs. Now, bolstered by a renewed national commitment to tackle climate change and revitalize the U.S. economy through increased investment in clean energy - particularly in offshore wind energy - NREL stands poised to lead the way to a sustainable future that powers the United States with significant levels of reliable, low-cost, accessible wind energy. This report provides an overview of the achievements NREL made on behalf of DOE's Wind Energy Technologies Office (WETO) and other partners during FY 2021 (between Oct. 1, 2020, and Sept. 30, 2021).

Flatirons Campus↗
DOE OSTI2020

Autonomous Navigation and Control of UGVs' in Nuclear Power Plants - 20381

The purpose of the husky A200 ground robot is to autonomously navigate through the places where it is very hazardous for human beings to reach and operate, like nuclear power plants, chemical industries. The aim is to navigate the ground robot autonomously with an Arm mounted on the robot along with the different sensors as camera, and Lidar. The autonomous motion of the robot is controlled by the controller which uses path planner for trajectory generation of the robot. The mission planner uses the current position of the husky A200, given the way points of the initial and the destination it would extract a best possible route based on the current events provided using GMapping. The global reference frame is used for planning the way points. Creating the appropriate path and the actions required to follow the path are given by the motion planner. The motion planner depends on the active sensor data such as obstacles, lanes, based on the sensor data feasible path is generated. Feasibility of the path is determined by the dynamics of the husky and a series of points generated with certain velocity and acceleration profile. The controller adjusts the lateral, longitudinal and yaw motion of the husky to command the behaviors. The kinematic model is developed for kinematic motion of the husky and the dynamic model is developed for transient and steady state characteristics. The images and other type of data captured by the camera are processed through the computational framework used to build machine learning models. TensorFlow will be used for deep learning and to identify and classify different objects around the husky. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

MECHANISTIC MULTIPHYSICS MODELING OF CLADDING RUPTURE IN NUCLEAR FUEL RODS DURING LOSS-OF-COOLANT ACCIDENT CONDITIONS

The Loss of Coolant Accident (LOCA) is a design basis accident that is included as part of the safety analysis of nuclear power plants. As the nuclear industry desires to increase the cycle length and discharge burnup of existing nuclear power plants they must demonstrate safe operation during a LOCA on high burnup fuel. During a LOCA transient on high burnup fuel rods, the rods may undergo a process known as fuel fragmentation, relocation, and dispersal (FFRD). To permit dispersal, the cladding encapsulating the fuel must rupture with an opening size large enough to allow the fragmented fuel particles to release. Current licensing tools used by industry and the United States Nuclear Regulatory Commission are limited in geometric fidelity and materials that can be analyzed. These simulation tools generally employ a quasi-two-dimensional (1.5D or Layered1D) or 2D-RZ axisymmetric geometric representations exclusively. While a valid approach under some instances, there are times when important physics have an asymmetric behavior in the fuel rod. Examples include fuel fragmentation, thermal-hydraulic boundary conditions, and cladding rupture, all of which are important for LOCA analysis. As industry pursues burnup extensions it must be demonstrated that fuel dispersal can be mitigated or eliminated. To do this, an understanding of the rupture opening after cladding failure is required. This work presents the development of a model for predicting the size and location of the rupture opening in failed fuel rods during LOCA conditions using advanced modeling and simulation tools. In order to supply the rupture model with appropriate boundary conditions, improvements to fuel fragmentation, axial relocation and oxidation modeling were required. First, the eXtended Finite Element Method (XFEM) is used to mechanistically predict the number of fuel fragments that form due to material strength randomization, criteria for strength randomization, mesh density, power ramping rates and irradiation effects. These predictions with associated uncertainty were compared to empirical correlations developed for UO2 verifying that they can be used with increased confidence in subsequent axial relocation analyses. Secondly, a new first-of-its-kind Layered2D computational framework was developed that provides the ability to apply azimuthally varying boundary conditions while providing discrete layers to track fuel movement during the LOCA. An existing fuel axial relocation model developed for Layered1D was extended to work within the Layered2D framework. A large sensitivity study was performed on the initial version of the model to identify modeling parameters of particular importance, with the emissivity used for radiation after blowdown being the primary source of uncertainty. Then, a simplistic approach to incorporate mechanical degradation of the cladding due to oxidation was also developed to investigate the impact of reduced cladding thickness on predictions of the time to failure of cladding tubes. It was found that the cladding will typically rupture prior to a reduction in thickness that is sufficient to impact the rupture behavior. A model was then developed for predicting cladding rupture that transfers the cladding surface temperatures, rod internal and external pressures, fast neutron fluence, and fast neutron flux from a more detailed Layered1D, Layered2D, or 2D-RZ analysis to a 3D cladding only analysis. Comparisons of the rupture model to a few experiments indicate reasonable predictions. The rupture model was then applied to two accident tolerant fuel concepts (FeCrAl and Cr-coated Zircaloy) where it predicted that both ATF concepts would have smaller rupture openings and delayed rupture times than the standard Zircaloy-4 cladding material under identical loading conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Improved Line Outage Detection in Transmission Systems with Few PMUs

Unlike transmission systems, distribution systems historically lack enough measurements, making their real-time monitoring almost impossible. Recent deployment of diverse types of devices such as phasor measurement units (PMUs), smart meters, solar inverters and weather information sensors opens up new ways of monitoring these systems, with the assistance of customized machine learning (ML) applications. The paper describes a grid-model-informed machine learning (ML) tool which integrates heterogeneous data streams and creates synchronous measurement snapshots to be used by a hybrid robust state estimator (SE) which provides not only accurate state estimates but also real-time feedback for ML model refinement. Improved monitoring performance due to the use of developed computational framework is experimentally observed by simulated scenarios on an electric utility’s distribution system.

Distribution systems, graph learning, machine lear↗
DOE OSTI2024

MORPHOLOGICAL AND RADIATION DAMAGE INFORMED THERMAL PROPERTY PREDICTION IN SCALED GEOMETRIC DOMAINS

This proposed work has the potential to rewrite the way the nuclear industry investigates new fuel and nuclear material designs. The current rubric of nuclear material design has myriad steps in the process, and while certain physics are modeled accurately, each step must be connected in order to obtain an entire description of the process. At present, neutronic, thermal, microstructural, fission product chemistry and migration, and radiation defect analysis (hereafter referred to together as “combined analysis”) are performed, albeit separately. There is no existing method which combines these physics in an attempt to understand the natural interactions between these phenomena. Consequently, the timeline for design, fabrication, experiment, validation, and licensing can take years. A disruptive approach is required to accelerate the development of new technology. This proposed undertaking creates a validated computational framework, generating a new microscopic-to-macroscopic methodology yielding thermal property predictions for nuclear fuels and materials at an engineering spatial scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Caravel: A C++ framework for the computation of multi-loop amplitudes with numerical unitarity

We present the first public version of Caravel, a C++17 framework for the computation of multi-loop scattering amplitudes in quantum field theory, based on the numerical unitarity method. Caravel is composed of modules for the D-dimensional decomposition of integrands of scattering amplitudes into master and surface terms, the computation of tree-level amplitudes in floating point or finite-field arithmetic, the numerical computation of one- and two-loop amplitudes in QCD and Einstein gravity, and functional reconstruction tools. Here, we provide programs that showcase Caravel's main functionalities and allow to compute selected one- and two-loop amplitudes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Reproduced Computational Results Report for “Ginkgo: A Modern Linear Operator Algebra Framework for High Performance Computing”

The article titled “Ginkgo: A Modern Linear Operator Algebra Framework for High Performance Computing” by Anzt et al. presents a modern, linear operator centric, C++ library for sparse linear algebra. Experimental results in the article demonstrate that Ginkgo is a flexible and user-friendly framework capable of achieving high-performance on state-of-the-art GPU architectures. In this report, the Ginkgo library is installed and a subset of the experimental results are reproduced. Specifically, the experiment that shows the achieved memory bandwidth of the Ginkgo Krylov linear solvers on NVIDIA A100 and AMD MI100 GPUs is redone and the results are compared to what presented in the published article. Upon completion of the comparison, the published results are deemed reproducible.

97 MATHEMATICS AND COMPUTING↗