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At least 1,369 records · Page 76

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DOE OSTI2016

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A New Design Consideration for Bidirectional Resonant Converters

This paper introduces innovative design considerations for a bidirectional resonant converter, optimized for Electric Vehicle (EV) charging and vehicle-togrid (V2G) applications. By eliminating the need for complex voltage or current gain functions, the proposed design greatly simplifies the development process, making it more accessible for manufacturers and system integrators. This approach not only reduces engineering time and resource investment but also accelerates time-to-market, giving stakeholders a competitive edge in rapidly expanding EV infrastructure markets. In addition, the streamlined design ensures soft switching at maximum output power, leading to higher efficiency and improved durability, which translates to lower operating costs and a longer service life for EV charging equipment. These benefits provide a clear pathway to more cost-effective, scalable, and sustainable EV charging and V2G solutions, enhancing value for stakeholders by facilitating smoother integration into the grid and supporting energy resilience. To validate the benefits, a 60 kW bidirectional charger with a flexible input range of 700−900VDC and an output range of 400−1250VDC was developed, underscoring the design's adaptability and potential for large-scale implementation.

Asa, Erdem [ORNL] (ORCID:0000000190884812)↗

DOE OSTI2022

Enabling Data Exchange and Data Integration with the Common Information Model: An Introduction for Power Systems Engineers and Application Developers

The Common Information Model (CIM) is an open-source information model that is used to model an electrical network and the various equipment used on the network. CIM is widely used for data exchange of bulk transmission power systems and is finding increasing use for distribution systems. Use of a non-proprietary information model (such as CIM) that has been agreed upon and adopted by numerous utilities, vendors, and researchers allows significant reduction in the effort and cost of data integration. Likewise, adoption of open data platforms built around the CIM increases available functionalities for managing and optimizing the smart grid of the future. This report is intended as an introduction to CIM for utility engineers, power systems researchers, and application developers, providing a broad view of the CIM and how particular profiles can be adapted for various use cases. Unlike most other CIM introduction documents and the International Electrotechnical Commission (IEC) standards (which are mostly targeted to an audience of data scientists, enterprise database managers, and platform developers), this report is intended for users of traditional power systems analysis software and other readers without any prior experience with canonical information models, data profiles, or UML modeling.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Low-cost Manufacturing of Semitransparent CdTe PV for Building Integration

Solar has been demonstrated to be a robust renewable energy source, constituting a significant portion of the United States’ renewable energy portfolio. Despite its growth across residential, commercial, and utility sectors over the past decades, it remains a small fraction of the overall energy infrastructure. Challenges persist in fully harnessing solar power to meet the nation's escalating energy demands. Among these challenges lies the hurdle of efficiently distributing large quantities of solar-generated electricity to densely populated regions with the highest energy needs and costs. Traditional utility-scale arrays demand extensive land, a luxury often unavailable in metropolitan areas. Consequently, installations must be situated at a distance, necessitating additional infrastructure for electricity transmission to service areas. While metropolitan landscapes lack sprawling open spaces suitable for conventional utility-scale solar deployment, they offer a different resource: windows. Semitransparent photovoltaic window technology has the potential to not only bolster the grid's energy capacity, but to also provide HVAC and economic advantages to building owners. However, commercial availability of building-integrated photovoltaic windows remains limited. Silicon based photovoltaics currently dominate the solar market but adapting them for use in windows poses a variety of engineering and economic challenges such as relatively low power density, high costs associated with custom manufacturing, and aesthetic considerations. Addressing these challenges, this project explored the use of laser ablation patterning to manufacture cost-effective, high-efficiency, semitransparent Cadmium Telluride photovoltaic modules. Results showcased the potential of this methodology in developing photovoltaic windows and other innovative semitransparent PV applications. The ablation manufacturing technique demonstrated great versatility in achieving different patterns and levels of visible light transmission, and the power loss due to ablation was nearly directly proportional to the amount of material removed. Furthermore, the manufacturing process for Cadmium Telluride modules already has established advantages in material and energy efficiency, and the conversion of a standard submodule to semitransparent essentially requires a single additional process step, ensuring scalability. It is important to note that during this work, Toledo Solar experienced substantial organizational upheaval stemming from a lawsuit with First Solar. An external investigation led the board of directors to remove and replace the previous management team, and several other members of the staff elected to depart as well, including the then acting Principle Investigator on this project. The remaining Toledo Solar team attempted to recover from the disruption and deliver on the remaining tasks, but upon its own review, the Department of Energy ruled the project in default and terminated the contract in December 2023.

14 SOLAR ENERGY↗

NASA NTRS1991

Cost-effective accurate coarse-grid method for highly convective multidimensional unsteady flows

A fundamentally multidimensional convection scheme is described based on vector transient interpolation modeling rewritten in conservative control-volume form. Vector third-order upwinding is used as the basis of the algorithm; this automatically introduces important cross-difference terms that are absent from schemes using component-wise one-dimensional formulas. Third-order phase accuracy is good; this is important for coarse-grid large-eddy or full simulation. Potential overshoots or undershoots are avoided by using a recently developed universal limiter. Higher order accuracy is obtained locally, where needed, by the cost-effective strategy of adaptive stencil expansion in a direction normal to each control-volume face; this is controlled by monitoring the absolute normal gradient and curvature across the face. Higher (than third) order cross-terms do not appear to be needed. Since the wider stencil is used only in isolated narrow regions (near discontinuities), extremely high (in this case, seventh) order accuracy can be achieved for little more than the cost of a globally third-order scheme.

Leonard, B. P.↗

NASA NTRSDate not supplied

New Capabilities and Improvements to the High-Order Glenn Flux Reconstruction Code

The Glenn Flux Reconstruction (GFR) code is a computational fluid dynamics (CFD) code under development at NASA Glenn Research Center. GFR is based on the high-order flux reconstruction (FR) method and provides a large-eddy simulation (LES) capability that is both accurate and efficient for complex aeropropulsion flows. Three significant new capabilities have been added to the code that improve its performance and functionality. First, a variety of explicit Runge-Kutta methods, including some with adaptive time stepping, were added to GFR with two methods offering a 33% improvement in time-to-solution. Second, GFR can now utilize fully unstructured, mixed-element meshes to more easily facilitate the grid generation process for complex geometries. Finally, a rotating reference frame capability has been added to GFR for solving rotating turbomachinery problems. A selection of results demonstrating these new capabilities are presented in this work. The Taylor-Green vortex problem is used to verify the new unstructured capability by showing similar accuracy and resolution for all element types. LES of the Turbulent Heat Flux Phase III (THX3) experiment with comparison to another high-order LES code and a popular Reynolds-averaged Navier-Stokes (RANS) code demonstrates the accuracy of the code for complex aeropropulsion flows. Finally, LES of a spacecraft cabin ventilation fan shows the ability of GFR to efficiently establish a fan performance map and identify operating points for further analysis at high orders of accuracy.

High-Order Methods↗

NASA NTRSDate not supplied

New Capabilities and Improvements to the High-Order Glenn Flux Reconstruction Code

Direct Numerical Simulations↗

DOE OSTI2024

Smart Building Technology Training Modules for Academic and Professional Education

Smart building technologies are a new suite of resources that improve building energy efficiency and resilience, reduce carbon emissions, and provide load flexibility to the grid. However, in both college curricula and building professionals’ continuing education, there is a lack of systematic instruction on smart building technologies–topics that include smart building concepts, key components, smart building controls, “Internet of Things” (IoT) devices, and how to integrate multiple energy systems including distributed energy resources (DER). This major gap in smart building education prevents stakeholders from understanding and adopting smart building technologies in building design and operations. Slipstream leads a DOE-funded project developing a semester-long smart building curriculum for college students and adapting the contents into 16 training videos for building professionals and the general public. The education and training cover the drivers and benefits of smart building technologies, key building energy systems, the latest sensor technologies and IoT devices, and focus on topics related to smart building controls (i.e., energy management information systems, smart building control platforms, cybersecurity, grid-interactive-efficient buildings (GEBs), smart building control methods, and occupant-centric control. This paper describes the project approach, provides outlines of the training materials, and identifies lessons learned in creating the content. We also suggest ways to scale the instruction of smart building concepts to empower the workforce to accelerate the adoption of smart building technologies in the real world.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2019

Earth System Grid Federation (ESGF) Compute Challenge

This Open Geospatial Consortium (OGC) Engineering Report (ER) describes the advancement of an Execution Management System (EMS) to support Web Processing Service (WPS) climate processes deployed on the Earth System Grid Federation (ESGF). The report introduces climate data, processes and applications into Common Workflow Language (CWL) workflows with the intent of advancing: application packaging, deployment and execution in clouds; interoperability of services in federated cyberinfrastructures; and geospatial workflows towards standardization. Work presented in this report is a direct continuation of the Earth Observation & Clouds (EOC) thread of Testbed-14. This report is expected to be of relevance to Testbed-15, both to the Earth Observation Process and Application Discovery (EOPAD) task and the Machine Learning task. This engineering report will describe: relevant work conducted in OGC Testbed-14; ESGF and its compute challenge; adaptations of existing climate processes into workflows; interoperability experiments with ESGF endpoints conforming to a common API.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

SIS epidemiological model for adaptive RT: Forecasting the parotid glands shrinkage during tomotherapy treatment

Purpose: A susceptible-infected-susceptible (SIS) epidemic model was applied to radiation therapy (RT) treatments to predict morphological variations in head and neck (H&N) anatomy. Methods: 360 daily MVCT images of 12 H&N patients treated by tomotherapy were analyzed in this retrospective study. Deformable image registration (DIR) algorithms, mesh grids, and structure recontouring, implemented in the RayStation treatment planning system (TPS), were applied to assess the daily organ warping. The parotid’s warping was evaluated using the epidemiological approach considering each vertex as a single subject and its deformed vector field (DVF) as an infection. Dedicated IronPython scripts were developed to export daily coordinates and displacements of the region of interest (ROI) from the TPS. MATLAB tools were implemented to simulate the SIS modeling. Finally, the fully trained model was applied to a new patient. Results: A QUASAR phantom was used to validate the model. The patients’ validation was obtained setting 0.4 cm of vertex displacement as threshold and splitting susceptible (S) and infectious (I) cases. The correlation between the epidemiological model and the parotids’ trend for further optimization of alpha and beta was carried out by Euclidean and dynamic time warping (DTW) distances. The best fit with experimental conditions across all patients (Euclidean distance of 4.09 ± 1.12 and DTW distance of 2.39 ± 0.66) was obtained setting the contact rate at 7.55 ± 0.69 and the recovery rate at 2.45 ± 0.26; birth rate was disregarded in this constant population. Conclusions: Combining an epidemiological model with adaptive RT (ART), the authors’ novel approach could support image-guided radiation therapy (IGRT) to validate daily setup and to forecast anatomical variations. The SIS-ART model developed could support clinical decisions in order to optimize timing of replanning achieving personalized treatments.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part I: Lagrangian and indirect Euler AMR algorithms

Many applications of physics and engineering involve wide ranges of time and spatial scales. The numerical simulation of localized small scales such as shock waves and material interfaces requires a large number of computational cells in these regions. For these applications, Lagrangian and Arbitrary-Lagrangian-Eulerian (ALE) related methods are engaging since the moving mesh feature naturally brings mesh cells on shock discontinuities and material interfaces are carefully captured. In addition, Adaptive-Mesh-Refinement (AMR) strategies aim to optimize computational resources by concentrating finer mesh cells only in areas of interest while using coarser cells elsewhere. A key but challenging AMR requirement consists in efficiently distributing the computational effort to achieve high accuracy without the prohibitive computational costs associated with uniformly fine grids. Here, in this document, the coupling of the p4est AMR library with a cell-centered Lagrangian scheme is presented with the goal to perform reliable 3D Lagrangian-AMR and indirect Euler-AMR multi-material simulations. In particular, it is shown that starting from a 3D indirect ALE code, the memory management and load balancing requirements can be delegated to an external library (here the p4est library) to unlock ALE-AMR capabilities. First, we present a strategy to transcribe the octant-based connectivity of the 3D AMR framework with that of an unstructured mesh of polygonal cells used in Lagrangian hydrodynamics. Then, we show how refinement and coarsening operations must be adapted to the particular Lagrangian framework to ensure the conservation of volume during those steps. Finally, several numerical test cases are presented that demonstrate the capabilities of the Lagrangian-AMR and indirect Euler-AMR algorithms.

3D cell-centered Lagrangian numerical scheme↗

DOE OSTI2018

Real-Time Local Volt/VAR Control Under External Disturbances with High PV Penetration

Volt/var control (VVC) of smart PV inverter is becoming one of the most popular solutions to address the voltage challenges associated with high PV penetration. This work focuses on the local droop VVC recommended by the grid integration standards IEEE1547, rule21 and addresses their major challenges i.e. appropriate parameters selection under changing conditions, and the control being vulnerable to instability (or voltage oscillations) and significant steady state error (SSE). This is achieved by proposing a two-layer local real-time adaptive VVC that has two major features i.e. a) it is able to ensure both low SSE and control stability simultaneously without compromising either; and b) it dynamically adapts its parameters to ensure good performance in a wide range of external disturbances such as sudden cloud cover, cloud intermittency, and substation voltage changes. A theoretical analysis and convergence proof of the proposed control is also discussed. The proposed control is implementation friendly as it fits well within the integration standard framework and depends only on the local bus information. Furthermore, the performance is compared with the existing droop VVC methods in several scenarios on a large unbalanced 3-phase feeder with detailed secondary side modeling.

14 SOLAR ENERGY↗

DOE OSTI2026

Adaptable Standards for Discovery, Access, and Usability of Oak Ridge National Laboratory’s Data Portals and Catalogs

Oak Ridge National Laboratory (ORNL) is leveraging its established capabilities and subject matter expertise in data curation, governance, management, national security, and risk assessment and mitigation to support the US Department of Energy (DOE) Grid Modernization Initiative. Using standards modeled by the National Institute of Standards and Technology (NIST), the Data Curation Network (DCN), the Oak Ridge Leadership Computing Facility (OLCF), and other leading organizations in the fields of energy research, high-performance computing, and national and homeland security, ORNL seeks to provide a federated approach to research data discovery, use, and interoperability.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2018

FDTD: Solving 1+1D delay PDE in parallel

We present a proof of concept for solving a 1+1D complex-valued, delay partial differential equation (PDE) that emerges in the study of waveguide quantum electrodynamics (QED) by adapting the finite-difference time-domain (FDTD) method. The delay term is spatially non-local, rendering conventional approaches such as the method of lines inapplicable. Here, we show that by properly designing the grid and by supplying the (partial) exact solution as the boundary condition, the delay PDE can be numerically solved. In addition, we demonstrate that while the delay imposes strong data dependency, multi-thread parallelization can nevertheless be applied to such a problem. Our code provides a numerically exact solution to the time-dependent multi-photon scattering problem in waveguide QED.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Robust and efficient overset grid assembly for partitioned unstructured meshes

This paper presents a method to perform efficient and automated Overset Grid Assembly (OGA) on a system of overlapping unstructured meshes in a parallel computing environment where all meshes are partitioned into multiple mesh-blocks and processed on multiple cores. The main task of the overset grid assembler is to identify, in parallel, among all points in the overlapping mesh system, at which points the flow solution should be computed (field points), interpolated (receptor points), or ignored (hole points). Point containment search or donor search, an algorithm to efficiently determine the cell that contains a given point, is the core procedure necessary for accomplishing this task. Donor search is particularly challenging for partitioned unstructured meshes because of the complex irregular boundaries that are often created during partitioning. Another challenge arises because of the large variation in the type of mesh-block overlap and the resulting large load imbalance on multiple processors. Desirable traits for the grid assembly method are efficiency (requiring only a small fraction of the solver time), robustness (correct identification of all point types), and full automation (no user input required other than the mesh system). Additionally, the method should be scalable, which is an important challenge due to the inherent load imbalance. This paper describes a fully-automated grid assembly method, which can use two different donor search algorithms. One is based on the use of auxiliary grids and Exact Inverse Maps (EIM), and the other is based on the use of Alternating Digital Trees (ADT). The EIM method is demonstrated to be more efficient than the ADT method, while retaining robustness. An adaptive load re-balance algorithm is also designed and implemented, which considerably improves the scalability of the method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Economic Optimal Control for Minimizing Fuel Consumption of Heavy-Duty Trucks in a Highway Environment

This paper provides a comparative assessment of three economic optimal control strategies, aimed at minimizing the fuel consumption of heavy-duty trucks in a highway environment, under a representative lead vehicle model informed by traffic data. These strategies fuse a global, offline dynamic programming (DP) optimization with online model predictive control (MPC). We then show how two of the three strategies can be adapted to accommodate the presence of traffic and optimally navigate signalized intersections using infrastructure-to-vehicular (I2V) communication. The MPC optimization, which is local in nature, makes refinements to a coarsely (but globally, subject to grid resolution) optimized target velocity profile from the DP optimization. The three candidate economic MPC formulations that are evaluated include: a nonlinear time-based formulation that directly penalizes predicted fuel consumption, a nonlinear time-based formulation that penalizes braking effort as a surrogate for fuel consumption, and a linear distance-based convex formulation that maintains a tradeoff between energy expenditure and tracking of the coarsely optimized velocity profile obtained from DP. Using a medium-fidelity Simulink model, based on a Volvo truck's longitudinal and engine dynamics, we analyze the optimization's performance on four highway routes under various traffic scenarios. Results demonstrate 3.7-8.3% fuel economy improvement on highway routes without traffic and 6.5-10% on the same routes with traffic included. Furthermore, we present a detailed analysis of energy usage by "type" (aerodynamic losses, braking losses, and comparison of brake-specific fuel consumption), under each candidate control strategy.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Reference floating wind array designs for three representative regions

This work presents the systematic development of three open-source reference floating wind array designs. The designs are tailored to representative site conditions for three regions of the United States: Humboldt Bay off the coast of California, the Gulf of Maine, and the Gulf of America. We adopted existing reference designs for the individual 15 MW turbines, semisubmersible floating platforms, substations, mooring systems, and power cables – integrating and adapting them as needed for each location. We adapted existing dynamic cable designs to use larger conductor sizes to meet the arrays' power transmission requirements, and we set up redundant mooring systems for each substation. The layout of each array is a uniform-grid design optimized to approximately minimize the levelized cost of energy (LCOE) within a square lease area while satisfying spatial constraints. These constraints ensure adequate clearances between adjacent turbines and between underwater components during the layout optimization to prevent clashing and ensure that all components reside within the lease boundaries. Substations are included to allow accounting for intra-array cable costs. They are placed within the uniform grid to maintain the navigability of the arrays. For each feasible layout considered, annual energy production and cable routing costs are calculated and updated in the LCOE objective function. After the optimization, we refined the cable routing with a mix of algorithmic and manual methods to ensure that the cables avoid mooring system components and approach the substation with adequate clearances. We confirmed the suitability of each reference array's layout by comparing the wake losses at each wind heading angle to the wind rose, observing that the optimized layouts largely avoid wake losses in the predominant wind directions. These reference arrays provide open-source baseline designs to enable future research and innovation of floating wind technology at the array scale.

17 WIND ENERGY↗

NASA NTRS1987

Adaptive finite element methods for high-speed compressible flows

An adaptive finite element algorithm for solving the unsteady Euler equations is described. The finite element algorithm is based on a Taylor/Galerkin formulation and uses a very fast and efficient data structure to refine and unrefine the grid in order to optimize the approximation. A general version of the method which can be applied to moving grids with sliding interfaces is given, and results for a transient supersonic calculation of rotor-stator interaction are presented.

Oden, J. T.↗