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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Automated Credibility Assessments of User Features in Scientific Software

Scientific software (SciSoft) is complex, often containing a mixture of production capabilities co-mingled with features under active research and development. Furthermore, SciSoft is often developed over decades by non-computer scientists who may not have a strong background in or prioritize software architecture design, testing, and quality (e.g., test coverage). These conditions lead to difficulty in understanding which software components or functions implement what user-facing features and therefore those features’ software quality pedigree. This lack of understanding poses challenges in assessing readiness and credibility of user features, and often relies on a SciSoft subject matter expert’s (SME) laborious investigation and assertion. This final report of a one-year Computing and Information Sciences Lab Directed Research and Development project presents a general framework for modeling SciSoft architecture as a direct relationship between user features and the software components/functions that implement them. Our approach leverages automated labeling of the SciSoft’s regression test suite and employs machine learning algorithms to construct the architecture model. We demonstrate this framework on the Solid Mechanics component of the SIERRA multi-physics engineering analysis suite developed at Sandia National Laboratories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A machine-learning-aided data recovery approach for predicting multi-material thermal behaviors in advanced test reactor capsules

Instrumented experiments conducted at test reactors are essential to the deployment of new advanced reactor systems. Designing new experiments and generating data on specific reactor conditions require significant investments in terms of both time and cost. Finite element analysis software can be used to create high-fidelity models of experiment environments in order to support the actual experiments, but computation time remains a concern in terms of applying outcomes to real-time usage of data (e.g., a digital twin [DT]). Here, the present research proposes a machine-learning (ML) aided approach to making temperature and displacement predictions based on the thickness of the outer gas gap on the experimental capsule used for in-pile demonstration of a novel new thermal conductivity probe in the Advanced Test Reactor (ATR). This capsule consisted of U10Zr fuel, a rodlet, sodium, and inner and outer capsules. Gas gaps existed between the fuel and the rodlet, and between the inner and the outer capsule. The learning data pertained to an experimental capsule's radial distributions of temperature and displacement, as obtained based on Abaqus and the physical features. For the first step of ML sequence, the temperature was predicted using three positional parameters. Next, the displacement was predicted using seven additional parameters. Each physical feature was normalized in order to be both nondimensional and standardized. The temperature and displacement predictions showed good agreement with the simulation results in all cases involving interpolation and extrapolation. Furthermore, data similarity enhancement increased the similarity between the training and the target data, thereby increasing the predictive accuracy of the ML models. In certain extrapolation cases involving limited original ML model accuracy, data similarity enhancement and data recovery was able to somewhat improve this accuracy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

PDBx/mmCIF Ecosystem: Foundational Semantic Tools for Structural Biology

PDBx/mmCIF, Protein Data Bank Exchange (PDBx) macromolecular Crystallographic Information Framework (mmCIF), has become the data standard for structural biology. With its early roots in the domain of small-molecule crystallography, PDBx/mmCIF provides an extensible data representation that is used for deposition, archiving, remediation, and public dissemination of experimentally determined three-dimensional (3D) structures of biological macromolecules by the Worldwide Protein Data Bank (wwPDB, wwpdb.org). Extensions of PDBx/mmCIF are similarly used for computed structure models by ModelArchive (modelarchive.org), integrative/hybrid structures by PDB-Dev (pdb-dev.wwpdb.org), small angle scattering data by Small Angle Scattering Biological Data Bank SASBDB (sasbdb.org), and for models computed generated with the AlphaFold 2.0 deep learning software suite (alphafold.ebi.ac.uk). Community-driven development of PDBx/mmCIF spans three decades, involving contributions from researchers, software and methods developers in structural sciences, data repository providers, scientific publishers, and professional societies. Having a semantically rich and extensible data framework for representing a wide range of structural biology experimental and computational results, combined with expertly curated 3D biostructure data sets in public repositories, accelerates the pace of scientific discovery. Herein, we describe the architecture of the PDBx/mmCIF data standard, tools used to maintain representations of the data standard, governance, and processes by which data content standards are extended, plus community tools/software libraries available for processing and checking the integrity of PDBx/mmCIF data. Use cases exemplify how the members of the Worldwide Protein Data Bank have used PDBx/mmCIF as the foundation for its pipeline for delivering Findable, Accessible, Interoperable, and Reusable (FAIR) data to many millions of users worldwide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Impact of control blade insertion on the deformation behavior of SiC-SiC channel boxes in BWRs

This article describes the analysis of distortion of a silicon carbide fiber-reinforced, silicon carbide matrix (SiC-SiC) composite channel box under in-reactor conditions of a boiling water reactor (BWR). The BWR core has significant gradients in the fast neutron flux across the channel box due to the presence of water rods within the fuel assemblies, and these gradients increase further with the insertion of control blades. As a result of the temperature and neutron flux dependent irradiation-induced swelling of SiC, the SiC-SiC composite channel box can undergo distortion. In this work, we evaluate the SiC-SiC channel box distortion for three different control blade positions. This analysis is based on the neutron flux and temperature distributions in the BWR core calculated using the neutronics code MPACT and thermal-hydraulics code CTF. This calculation is coupled through temperature feedback. Subsequently, we have performed structural analysis based on the calculated neutron flux and temperature distributions to determine the deformation and stress development in the channel box. The structural analysis was performed using the fuel performance modeling code BISON and the commercial finite element analysis software Abaqus. The results indicate that large gradients in fast neutron flux (up to 35–40% across a single axial level) will develop across the channel box. Due to these gradients, the channel box will undergo time-dependent bending for all the control blade positions in the assembly. The time-dependent bowing behavior is dominated by the transient swelling of SiC-SiC material under non-uniform neutron flux, and changes with variation in the control blade position. The bending will cause temporary interference between the channel box and control blade, and the interference is expected to be most severe for the fully inserted control blade position. The developed stresses due to differential swelling in the channel box exceed the proportional limit stress of the material, which may cause matrix microcracking in the channel box. However, the stresses remain below the tensile strength of the material, and therefore, development of a full, through-thickness crack in the channel box is not expected. Finally, further work is recommended to explore and evaluate the mitigation strategies.

42 ENGINEERING↗
DOE OSTI2022

USEEIO v2.0, The US Environmentally-Extended Input-Output Model v2.0

USEEIO v2.0 is an environmental-economic model of US goods and services that can be used for life cycle assessment, footprinting, national prioritization, and related applications. This paper describes the development of the model and accompanies the release of a full model dataset as well as various supporting datasets of national environmental totals by US industry. Novel methodological elements since USEEIO v1 models include waste sector disaggregation, final demand vectors for US consumption and production, a domestic form of the model that can be used to separate domestic and foreign impacts, and price adjustment matrices for converting outputs to purchaser price and in various US dollar years. Improvements in modeling national totals of industry and environmental flows are described. The model is validated through reproduction of national totals from input data sources and through analysis of changes from the most recent complete USEEIO model that can be explained based on data updates or method changes. The model datasets can all be reproduced with open source software packages.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Fluid modeling of low-temperature plasmas

Fluid models are essential for understanding and predicting low-temperature plasma (LTP) behavior in various scientific and industrial settings. This paper provides an introductory tutorial on fluid modeling of LTPs, covering model formulation, implementation, and computational simulations. The tutorial focuses on five main components of the formulation of LTP fluid models: fluid flow, energy, chemistry, electromagnetism, and material properties, as well as in essential aspects of model implementations, including multiscale phenomena, multiphysics coupling, and numerical convergence. Designed for students and early-career researchers, this work offers a practical foundation for developing and using fluid models, from in-house computational codes to commercial software, bridging fundamental theory with real-world applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Dynamic PRA-Based Estimation of PWR Coping Time Using a Surrogate Model for Accident Tolerant Fuel

In this study, we propose an interpolation-based response surface surrogate methodology to manage a large number of scenarios in dynamic probabilistic risk assessment. It adopts the shape Dynamic Time Warping algorithm to cluster the interpolation neighborhood from time series sample data. The interpolation method was adapted from Taylor Kriging to allow a reduced-order model of the Taylor series. In order to demonstrate its applicability to complex issues in risk assessment for nuclear engineering, an example risk response surface to estimate emergency core cooling system (ECCS) criteria for triplex silicon carbide (SiC) accident-tolerant fuel was constructed. The response surface was exploited to estimate the cumulative failure probability of the fuel cladding structure due to the uncertainties in operator actions and safety systems. The functional failures were assessed based on a combination of individual layer failures computed by coupling Risk Analysis Virtual Environment software with a pressurized water reactor 1000-MW(electric) RELAP5 model and the in-house fuel performance assessment module. Results showed that SiC cladding failure probability spiked less than 1 min after a large-break loss-of- coolant accident whenever the current ECCS criteria for Zircaloy-4 (Zr-4) cladding was used. However, it still provides an increased safety margin of three orders of magnitude compared to Zr-4. This positive margin could be utilized to relax active ECCS requirements by allowing deviations of up to 450 s in its actuation time. The proposed surrogate methodology generated a response surface of SiC cladding failure probability reasonably well, with a significant savings of computation time. This methodology is expected to be useful in the analysis of system response with complex uncertainty sources.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Electromagnetic coil optimization for reduced Lorentz forces

Abstract The reduction of magnetic forces on electromagnetic coils is an important consideration in the design of high-field devices such as the stellarator or tokamak. Unfortunately, these forces may be too time-consuming to evaluate by conventional finite element modeling within an optimization loop. Although mutual forces can be computed rapidly by approximating large-bore coils as infinitely thin, this approximation does not hold for self-forces as it leads to an unphysical divergence. Recently, a novel reduced model for the self-field, self-force, and self-inductance of electromagnetic coils based on filamentary models was rigorously derived and demonstrated to be highly accurate and numerically efficient to evaluate (Hurwitz et al 2024 IEEE Trans. Magn. 60 7001614). In this paper, we present an implementation of the reduced self-force model employing automatic differentiation within the simsopt stellarator design software and use it in derivative-based coil optimization for a quasi-axisymmetric stellarator. We show that it is possible to significantly reduce point-wise forces throughout the coils, though this comes with trade-offs to fast particle losses and the minimum distance between coils and the plasma surface. The trade-off between magnetic forces and coil-surface distance is mediated by the minimum coil–coil distance for coils near the inboard side of the ‘bean’ cross-section of the plasma. The relationship between forces and fast particle losses is mediated by the normal field error. Coil forces can be lowered to a threshold with minimal deterioration to losses. Importantly, the magnet optimization approach here can be used also for tokamaks, other fusion concepts, and applications outside of fusion.

Hurwitz, Siena (ORCID:0000000166599659)↗
DOE OSTI2020

A Sensorless Coil Detection Scheme based on Dead-Time Effect in Dynamic Wireless Power Transfer Systems

The detection of electric vehicles in dynamic wireless power transfer (DWPT) systems is important to reduce the standby losses and comply with the electromagnetic-field emission guidelines recommended by the International Commission for Non-Ionizing Radiation Protection. This paper discusses a novel sensorless coil detection scheme, which exploits the phenomenon of voltage-polarity reversal/notches caused by the dead-time effect in the full-bridge inverter. The variations in the system impedance and dead-time effects are collectively exploited to detect the receiver coil in the DWPT system. The proposed coil detection scheme is accomplished at low excitation voltage, which reduces the inverter standby losses. The theoretical analysis of the notch occurrence and open-loop simulation results are presented using a DWPT model developed in the piecewise linear electrical circuit simulation software.

Kavimandan, Utkarsh↗
DOE OSTI2026

Fidelity Comparison of Time-Bin and Fock State Encoding in Hybrid Quantum Systems Under Channel and Transduction Effects

Future quantum networks are expected to integrate a heterogeneous combination of quantum systems, owing to the diverse advantages offered by different physical platforms in terms of scalability, coherence times, and interfacing capabilities. Within the context of this emerging quantum communication paradigm, this paper presents an analytical comparison of two photonic encoding schemes—time-bin and Fock state (single rail)—in hybrid quantum systems where flying qubits are entangled with stationary matter qubits. We evaluate their resilience against fiber channel and quantum transduction effects by calculating the fidelity of the final states relative to their ideal forms. Employing the characteristic function approach, we derive analytical fidelity expressions and investigate their dependence on parameters such as transmissivity, noise levels, fiber length, and source generation success probability. Additionally, we simulate the scenario with a dedicated QuTiP software implementation to verify the validity of the theoretical models. Our findings reveal that due to its inherent single-mode structure, the Fock state encoding consistently outperforms time-bin encoding in fidelity, as this structure significantly minimizes susceptibility to losses compared to the two-mode nature of the time-bin scheme. This analysis offers valuable insights for future hybrid quantum communication and information processing applications.

Fiorini, Francesco [Pisa U.]↗
DOE OSTI2024

Quantified Fast Frequency Response of Inverter-Based Resources for Bulk-Power System Study

Quantifying fast frequency response (FFR) of inverter-based resources (IBRs) is crucial for robust frequency regulation, managing resources, and improving system reliability in the power grids with high penetration levels of IBRs. This paper proposes a concept of frequency response scheme that its response is quantifiable and applicable to the generic IBR models. To achieve this, a stepwise-energy function is derived as a control module by considering operational constraints of IBRs. Then the module is implemented along with generic IBR models in electromagnetic transient (EMT) and electromechanical-based software. To quantify the FFR, the implemented module calculates available incremental active power for a specific time duration. This energy profile is being updated depending on IBR’s operating conditions and is provided into a power grid upon detecting a frequency event. Thus, due to this characteristic, this scheme can quantify the FFR and enable applicable IBRs to provide their available headroom within frequency arrest period. Thereby, this scheme can help estimate IBRs’ frequency response and is more effective in improving the initial frequency response than frequency-dependent control schemes: rate-of-change-of-frequency based and droop-based control schemes. The performance of the proposed scheme was tested under different IBR penetration levels using PSLF and PSCAD simulators.

Kim, Jinho↗
DOE OSTI2024

A Large-Scale Analysis to Optimize the Control and V2V Communication Protocols for CDA Agreement-Seeking Cooperation

Cooperative driving automation (CDA) Class C, agreement-seeking cooperation, is an innovative and practical solution that can promote cooperation among general passenger vehicles on the road. However, more comprehensive studies are needed before establishing the standard protocols of agreement-seeking cooperation, such as communication frequency and the duration of cooperation. Here, this article presents an initiative study on the impacts of communication capabilities on agreement-seeking cooperation. Through a large-scale analysis by regulating vehicle-to-vehicle (V2V) communication metrics, this work suggests desirable system parameters that can maximize the benefits of cooperation and ensure reliable operability while avoiding exhaustive communication loads. As the first step, an example agreement-seeking cooperation system is created for a car-following scenario, including decision-making and control algorithms for autonomous vehicles. Then, software-in-the-loop tests explore the performance of the developed system as it encounters various communication risks, such as latency and message packet drops. The system performance metrics are evaluated from various angles, including the time consumed for the agreement-seeking process, cooperation ratio, and the ratio of faulty cooperation. Energy saving from the cooperation is assessed by using simulation software that can run multiple high-fidelity vehicle models simultaneously. Based on the analyses, this article suggests the V2V communication requirements for the reliable operation of CDA agreement-seeking, which can be referred to when developing the standard protocols of agreement-seeking cooperation.

42 ENGINEERING↗
DOE OSTI2020

LOGOS

LOGOS is a software package which contains a set of discrete optimization models that can be employed for capital budgeting optimization problems. More specifically, provided a set of items (characterized by cost and reward values) and constraints, these models select the best combination of items which maximizes overall reward and satisfies the provided constraints. The developed models are based on different versions of the knapsack optimization algorithms. Two main classes of optimization models have been initially developed: deterministic and stochastic. Stochastic optimization models evolve deterministic models by explicitly considering data uncertainties (associated to constraints or item cost and reward). These models can be employed as stand-alone models or interfaced with the INL developed RAVEN code to propagate data uncertainties and analyze the generated data (i.e., sensitivity analysis).

Wang, Congjian↗
DOE OSTI2021

Reduced Order Modeling for Accelerating Numerical Simulations (ROMANS)

SAND2021-15064 O ROMANS, or Reduced Order Modeling for Accelerating Numerical Simulations, is an open source software for accelerating numerical simulations. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Martin, Shawn↗
DOE OSTI2022

PVcircuit [SWR-22-26]

The software contains objects that are building blocks for PV modeling and interactive data fitting based on: Optoelectronic models for tandem/multijunction solar cells including resistive and luminescent coupling; simulation of modules composed of 2T, 3T, and 4T tandem solar cells; and energy yield analysis of PV systems composed of tandem solar cells.

Geisz, John↗
DOE OSTI2020

pnnl/deps_arXiv2020

This software implements data-driven control and dynamic systems models using deep learning methods. The particular application is building temperature control.

Tuor, Aaron↗
DOE OSTI2024

Hardware In the Loop for Demand Flexibility (HIL4DF) v1.0

The software package in question is a collection of simulation models in the Modelica language, representing a variety of mechanical system designs and envelope conditions related to LBL's FLEXLAB facility. The collection of models also features multiple controls sequences that can be simulated with the FLEXLAB model to simulate different demand flexibility scenarios. Additionally, this package will feature datasets from 3 experimental tests, used for calibration, validation and comparison against the Modelica models, this includes weather data that can be used to replicate different scenarios in simulation across the same weather conditions experienced in real experiments. Given FLEXLAB high level of instrumentation and available data, the models are calibrated across multiple measurement points, and thus results from the extension of this model to other climate zones or control sequences, would provide high level of confidence.

Huang, Weiping↗
DOE OSTI2024

Generic Multi-Layer Perceptron Inference Accelerator on FPGA (vneuron) v1.0

We have designed and implemented a neural network inference compute engine (vneuron) that can be deployed in the fabric of any FPGA without using special hardware accelerator primitive. The "vneuron" is purely written in verilog, and supports scalable neural network structure with fully connected layers and ReLU activation ( Multi-Layer Perceptron architecture) with 16 bits of precision. We have demonstrated it on an Xilinx Artix 7 FPGA for a 16-input, 8-output MLP with 3 layer, 1600 parameters. It takes 40 DSP48E and 40 BRAM18, and takes 131 clock cycles for computing (1048 ns when clocked at 125MHz). We include PyTorch quantization from a given floating point model, and provide behavioral verification simulation in the disclosed software package.

Du, Qiang↗