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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 OSTI2016

Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion

Gaussian type orbitals (GTOs), which are one of the types of exponential type orbitals (ETOs), are used usually as basis functions in the multi-center atomic and molecular integrals to better understand physical and chemical properties of matter. In the Fourier transform method (FTM), basis functions have not simplicity to make mathematical operations, but their Fourier transforms are easier to use. In this work, with the help of FTM, Rayleigh expansion and some properties of unnormalized GTOs, we present new mathematical results for the Fourier transform of GTOs in terms of Laguerre polynomials, hypergeometric and Whittaker functions. Physical and analytical properties of GTOs are discussed and some numerical results have been given in a table. Finally, we compare our mathematical results with the other known literature results by using a computer program and details of evaluation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Shape optimization under uncertainty for rotor blades of horizontal axis wind turbines

We present a computational framework for the shape optimization of a Horizontal-Axis Wind Turbine (HAWT) rotor blade under uncertainty. Our framework integrates aerodynamic simulations based on the blade element method which utilizes reduced order models of the blade structure and wind load with design sensitivity analysis and nonlinear programming. The wind velocity is modeled as a stochastic process to account for variations in time and space. An additional stochastic process accounts for uncertainties in the structural material properties. The uncertainty propagation is based on a non-intrusive polynomial chaos expansion that allows accurate estimation of stochastic performance metrics such as generated power and structural compliance. Sensitivities of cost and constraint functions with respect to shape parameters namely twist angles are computed with an efficient scheme to enable gradient based optimization. To demonstrate the effect of uncertainty, designs obtained from optimization under uncertainty are compared to those obtained from deterministic optimization.

42 ENGINEERING↗
DOE OSTI2019

Sensitivity and Uncertainty Workflow of Full System SIERRA Models Supporting High Consequence Applications

Credibility of end-to-end CompSim (Computational Simulation) models and their agile execution requires an expressive framework to describe, communicate and execute complex computational tool chains representing the model. All stakeholders from system engineering and customers through model developers and V&V partners need views and functionalities of the workflow representing the model in a manner that is natural to their discipline. In the milestone and in this report we define workflow as a network of computation simulation activities executed autonomously on a distributed set of computational platforms. The FY19 ASC L2 Milestone (6802) for the Integrated Workflow (IWF) project was designed to integrate and improve existing capabilities or develop new functionalities to provide a wide range of stakeholders a coherent and intuitive platform capable of defining and executing CompSim modeling from analysis workflow definition to complex ensemble calculations. The main goal of the milestone was to advance the integrated workflow capabilities to support the weapon system analysts with a production deployment in FY20. Ensemble calculations supporting program decisions include sensitivity analysis, optimization and uncertainty quantification. The goal of the L2 milestone aligned with the ultimate goal of the IWF project is to foster cultural and technical shift toward and integrated CompSim capability based on automated workflows. Specific deliverables were defined in five broad categories: 1) Infrastructure, including development of distributed-computing workflow capability, 2) integration of Dakota (Sandia's sensitivity, optimization and UQ engine) with SAW (Sandia Analysis Workbench), 3) ARG (Automatic Report Generator introspecting analysis artifacts and generating human-readable extensible and archivable reports), 4) Libraries and Repositories aiding capability reuse, and 5) Exemplars to support training, capturing best practices and stress testing of the platform. A set of exemplars was defined to represent typical weapon system qualification CompSim projects. Analyzing the required capabilities and using the findings to plan implementation of required capabilities ensured optimal allocation of development resources focused on production deployment after the L2 is completed. It was recognized early that the end-to-end modeling applications pose a considerable number of diverse risks, and a formal risk tracking process was implemented. The project leveraged products, capabilities and development tasks of IWF partners. SAW, Dakota, Cubit, Sierra, Slycat, and NGA (NexGen Analytics, a small business) contributed to the integrated platform developed during this milestone effort. New products delivered include: a) NGW (Next Generation Workflow) for robust workflow definition and execution, b) Dakota wizards, editor and results visualization, and c) the automatic report generator ARG. User engagement was initiated early in the development process eliciting concrete requirements and actionable feedback to assure that the integrated CompSim capability will have high user acceptance and impact. The current integrated capabilities have been demonstrated and are continually being tested by a set of exemplars ranging from training scenarios to computationally demanding uncertainty analyses. The integrated workflow platform has been deployed on both SRN (Sandia Restricted Network) and SCN (Sandia Classified Network). Computational platforms where the system has been demonstrated span from Windows (Creo the CAD platform chosen by Sandia) to Trinity HPC (Sierra and CTH solvers). Follow up work will focus on deployment at SNL and other sites in the nuclear enterprise (LLNL, KCNSC), training and consulting support to democratize the analysis agility, process health and knowledge management benefits the NGW platform provides.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A simple laser locking system based on a field-programmable gate array

Frequency stabilization of laser light is crucial in both scientific and industrial applications. Technological developments now allow analog laser stabilization systems to be replaced with digital electronics such as field-programmable gate arrays, which have recently been utilized to develop such locking systems. We have developed a frequency stabilization system based on a field-programmable gate array, with emphasis on hardware simplicity, which offers a user-friendly alternative to commercial and previous home-built solutions. Frequency modulation, lock-in detection, and a proportional-integral-derivative controller are programmed on the field-programmable gate array and only minimal additional components are required to frequency stabilize a laser. The locking system is administered from a host-computer which provides comprehensive, long-distance control through a versatile interface. Various measurements were performed to characterize the system. The linewidth of the locked laser was measured to be 0.7 ± 0.1 MHz with a settling time of 10 ms. The system can thus fully match laser systems currently in use for atom trapping and cooling applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Philympics 2021: Prophage Predictions Perplex Programs

Most bacterial genomes contain integrated bacteriophages—prophages—in various states of decay. Many are active and able to excise from the genome and replicate, while others are cryptic prophages, remnants of their former selves. Over the last two decades, many computational tools have been developed to identify the prophage components of bacterial genomes, and it is a particularly active area for the application of machine learning approaches. However, progress is hindered and comparisons thwarted because there are no manually curated bacterial genomes that can be used to test new prophage prediction algorithms. Here, we present a library of gold-standard bacterial genome annotations that include manually curated prophage annotations, and a computational framework to compare the predictions from different algorithms. We use this suite to compare all extant stand-alone prophage prediction algorithms to identify their strengths and weaknesses. We provide a FAIR dataset for prophage identification, and demonstrate the accuracy, precision, recall, and f 1 score from the analysis of seven different algorithms for the prediction of prophages. We discuss caveats and concerns in this analysis and how those concerns may be mitigated.

Roach, Michael J.↗
DOE OSTI2025

High-Performance Computing Based EMT Simulation: Power Grid with IBRs

Electromagnetic transient (EMT) simulation of power grids with high-fidelity models of inverter-based resources (IBRs) is time-consuming and difficult to scale. The necessity for high-fidelity models of IBRs that incorporate the dynamics of individual inverters within IBRs has been showcased in recent studies. These studies focused on events with partial power reduction in each IBR during a transmission line fault in the power grid. These types of events have been documented in multiple North American Electric Reliability Council (NERC) reports in the past decade. It is imperative then to find solutions to speed-up EMT simulations and scale the size of the region with IBRs studied in EMT simulations. In this paper, a combination of numerical simulation algorithms with high-performance computing techniques are employed in discretization and linear solvers employed in the proposed RE-INTEGRATE EMT simulation platform for power grid with IBRs. For ease of scalability, modular and object-oriented programming is used as these techniques are implemented. Additionally, automation software is developed to convert legacy software codes to the proposed RE-INTEGRATE EMT simulation platform. Thereafter, this platform is evaluated on multi-core central processing units (CPUs). Finally, scale-up tests are performed to showcase the scalability that is possible.

Marthi, Phani Ratna Vanamali [ORNL] (ORCID:0000000↗
DOE OSTI2014

MO-G-BRE-04: Automatic Verification of Daily Treatment Deliveries and Generation of Daily Treatment Reports for a MR Image-Guided Treatment Machine

Purpose: Two aims of this work were to develop a method to automatically verify treatment delivery accuracy immediately after patient treatment and to develop a comprehensive daily treatment report to provide all required information for daily MR-IGRT review. Methods: After systematically analyzing the requirements for treatment delivery verification and understanding the available information from a novel MR-IGRT treatment machine, we designed a method to use 1) treatment plan files, 2) delivery log files, and 3) dosimetric calibration information to verify the accuracy and completeness of daily treatment deliveries. The method verifies the correctness of delivered treatment plans and beams, beam segments, and for each segment, the beam-on time and MLC leaf positions. Composite primary fluence maps are calculated from the MLC leaf positions and the beam-on time. Error statistics are calculated on the fluence difference maps between the plan and the delivery. We also designed the daily treatment delivery report by including all required information for MR-IGRT and physics weekly review - the plan and treatment fraction information, dose verification information, daily patient setup screen captures, and the treatment delivery verification results. Results: The parameters in the log files (e.g. MLC positions) were independently verified and deemed accurate and trustable. A computer program was developed to implement the automatic delivery verification and daily report generation. The program was tested and clinically commissioned with sufficient IMRT and 3D treatment delivery data. The final version has been integrated into a commercial MR-IGRT treatment delivery system. Conclusion: A method was developed to automatically verify MR-IGRT treatment deliveries and generate daily treatment reports. Already in clinical use since December 2013, the system is able to facilitate delivery error detection, and expedite physician daily IGRT review and physicist weekly chart review.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Deterministic and Monte Carlo Nuclear Data Adjustment Methods [Slides]

For the Bayesian Monte Carlo methodology, a need to understand convergence of the posterior moments as a function of the number of parameter realizations is required. In high-dimensional systems, it can be very costly to sample entire parameter space and perform functional evaluation for every realization. Bayesian Monte Carlo allows one to relax the GLLS approximations of model linearity and prior/posterior PDF shape. The Bayesian Stochastic Collocation Method is a deterministic approach to “sample” the parameter space. It allows one to relax the GLLS approximations of model linearity and posterior PDF shape. Higher-order posterior moments (i.e., skewness, kurtosis, etc.) can be studied through polynomial expansion. Tensor product quadrature scales poorly and can use sparse grid quadrature methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Model-Based Design and Integration of Large Li-ion Battery Systems

This presentation introduces physics-based models of batteries and software toolsets, including those developed by the U.S. Department of Energy's (DOE) Computer-Aided Engineering for Electric-Drive Vehicle Batteries Program (CAEBAT). The presentation highlights achievements and gaps in model-based tools for materials-to-systems design, lifetime prediction and control.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

250 kWth Pilot Testing in Support of a 10 MWe Coal-Direct Chemical Looping Demonstration Feasibility Study

The Coal-Direct Chemical Looping (CDCL) process is emerging as a promising technology capable of high efficiency for producing electricity with low cost for carbon capture. In the CDCL process, coal is fully combusted to form carbon dioxide (CO2) and water via reaction with Fe2O3-based oxygen-carrier particles in a moving-bed reducer reactor. During reaction with coal, the Fe2O3 is reduced to form a mixture of Fe and FeO. The reduced particles are then transported to the combustor reactor where they are re-oxidized with air. The oxidation of the Fe and FeO mixture generates heat that can be used to produce steam for power generation. Once the particles are fully regenerated, they are pneumatically recycled to the reducer reactor where another reduction-oxidation (Redox) cycle begins. The Babcock & Wilcox Company (B&W) and The Ohio State University (OSU) have been developing the CDCL technology based on iron-based metal oxide particles circulating in a moving-bed reducer coupled with an entrained-flow combustor. As part of a Phase I effort of a DOE-sponsored project, B&W identified scale-up technology gaps for the coal-direct chemical looping reactor process, most of which fall under the moving-bed reactor design and operation. However, after the Phase I research, B&W concluded that the CDCL technology has the potential of generating electricity while meeting the DOE goals of greater than 90% CO2 capture and less than 35% increase in levelized cost of electricity (LCOE). B&W then moved to a Phase II project to design, build and demonstrate the CDCL technology at a 250 kWth capacity. B&W finished the construction and commissioning of the pilot test facility in 2017. The approach used to design a 250 kWth pilot-scale CDCL facility to investigate the technology gaps is presented. Important lessons from the commissioning activities that would transfer to commercial plant start-up are also shared. The findings from the test program are being incorporated into a Pre-FEED study for a 10 MWe large pilot demonstration. Under a separately-funded heat integration project, B&W and OSU are developing a multiphase computational fluid dynamic model (MFIX) of the combustor to quantify heat transfer to embedded steam generation surface, utilizing pinch analysis (ASPEN Energy Analyzer) to identify potential improvements of the heat integration scheme, and developing an integrated dynamic model (ProTRAX) of the steam turbine coupled with the chemical looping process to identify potential start-up and transient operation issues. Under an advanced control system for optimizing operation, B&W is supporting OSU to install a rules-based optimizer (B&W’s FocalPoint) on their 25 kWt bench-scale facility on the OSU West Campus. Finally, B&W and OSU were recently selected to perform a Phase I Feasibility study to evaluate installation of the 10 MWe pilot at the Dover Power & Light Municipal Power Plant in Dover, Ohio. The feasibility study includes compiling an Environmental Information Volume and generating a cost estimate for the design, construction and commissioning of the plant as well as lining up commitments from potential project participants and funding contributors. Updates on each project will be presented. The status of the technology development will be discussed. We focus on the progress made to date towards closing the technology gaps under each project.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2018

Update on Design of 10 MWe Iron-Based Coal Direct Chemical Looping Demonstration Plant

The Coal-Direct Chemical Looping (CDCL) process is emerging as a promising technology capable of high efficiency for producing electricity with low cost for carbon capture. In the CDCL process, coal is fully combusted to form carbon dioxide (CO2) and water via reaction with Fe2O3-based oxygen-carrier particles in a moving-bed reducer reactor. During reaction with coal, the Fe2O3 is reduced to form a mixture of Fe and FeO. The reduced particles are then transported to the combustor reactor where they are re-oxidized with air. The oxidation of the Fe and FeO mixture generates heat that can be used to produce steam for power generation. Once the particles are fully regenerated, they are pneumatically recycled to the reducer reactor where another reduction-oxidation (Redox) cycle begins. The Babcock & Wilcox Company (B&W) and The Ohio State University (OSU) have been developing the CDCL technology based on iron-based metal oxide particles circulating in a moving-bed reducer coupled with an entrained-flow combustor. As part of a Phase I effort of a DOE-sponsored project, B&W identified scale-up technology gaps for the coal-direct chemical looping reactor process, most of which fall under the moving-bed reactor design and operation. However, after the Phase I research, B&W concluded that the CDCL technology has the potential of generating electricity while meeting the DOE goals of greater than 90% CO2 capture and less than 35% increase in levelized cost of electricity (LCOE). B&W then moved to a Phase II project to design, build and demonstrate the CDCL technology at a 250 kWth capacity. B&W finished the construction and commissioning of the pilot test facility in 2017. The approach used to design a 250 kWth pilot-scale CDCL facility to investigate the technology gaps is presented. Important lessons from the commissioning activities that would transfer to commercial plant start-up are also shared. The findings from the test program are being incorporated into a Pre-FEED study for a 10 MWe large pilot demonstration. Under a separately-funded heat integration project, B&W and OSU are developing a multiphase computational fluid dynamic model (MFIX) of the combustor to quantify heat transfer to embedded steam generation surface, utilizing pinch analysis (ASPEN Energy Analyzer) to identify potential improvements of the heat integration scheme, and developing an integrated dynamic model (ProTRAX) of the steam turbine coupled with the chemical looping process to identify potential start-up and transient operation issues. Under an advanced control system for optimizing operation, B&W is supporting OSU to install a rules-based optimizer (B&W’s FocalPoint) on their 25 kWt bench-scale facility on the OSU West Campus. Finally, B&W and OSU were recently selected to perform a Phase I Feasibility study to evaluate installation of the 10 MWe pilot at the Dover Power & Light Municipal Power Plant in Dover, Ohio. The feasibility study includes compiling an Environmental Information Volume and generating a cost estimate for the design, construction and commissioning of the plant as well as lining up commitments from potential project participants and funding contributors. Updates on each project will be presented. The status of the technology development will be discussed. We focus on the progress made to date towards closing the technology gaps under each project.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Abstract]

Historically, the free gas approximation has been used to treat the thermal scattering of neutrons with energies below a few electron-volts (eV) in unevaluated materials. However, this method inadequately reproduces neutron scattering at these energies. Until recently, only a limited number of materials had available thermal scattering law (TSL) files/libraries in the ENDF nuclear data libraries in this energy range. With advancements in atomistic modeling techniques, such as molecular dynamics, ab-initio molecular dynamics, and density functional theory, TSL libraries have become available for many more materials. This is particularly relevant due to the rising interest in several advanced reactor systems that require novel moderator and reflector materials. While quasi-integral and integral benchmarks have been designed to validate historically important moderator materials (such as light water and polyethylene), there is currently a lack of standard validation methods for TSLs, especially when multiple conflicting TSLs exist. To address this issue, the Oak Ridge National Lab Nuclear Data group has been working on utilizing inelastic neutron scattering (INS) measurements combined with transmission (i.e., total cross section) measurements to evaluate and validate TSLs for different materials. We plan to demonstrate how this method has worked on materials such as polyethylene, lucite, and polystyrene. In addition, we will compare the newly created libraries to ENDF libraries for these materials and explain why integral benchmarks should not be used for validation when multiple TSLs exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

MDDC Multi-Length Scale Data Architecture Contribution Report – PNNL, INL, ANL, LANL and ORNL

This report offers a comprehensive view of data streams currently generated at Pacific Northwest National Laboratory, Idaho National Laboratory, Argonne National Laboratory, Los Alamos National Laboratory, and Oak Ridge National Laboratory set to integrate into the evolving Multi-Dimensional Data Correlation framework at Oak Ridge National Laboratory. Developed by the Advanced Materials and Manufacturing Technologies program, the Multi-Dimensional Data Correlation framework serves as a cutting-edge software to manage data relevant to advanced manufacturing and material behavior in advanced reactors. The report defines data streams, highlights their generation methods and visualization methods both for experimental and computational aspects relevant to the Advanced Materials and Manufacturing Technologies project. A logical next step for this work is to integrate the MDDC framework into PNNL’s, INL’s, ANL’s, LANL’s and ORNL’s fabrication, experimentation, and modelling workflows. This would require setting up the MDDC framework at PNNL, INL, ANL, and LANL and integrating it into the data collection and storage for these different activities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

FLARE: field line analysis and reconstruction for 3D boundary plasma modeling

The FLARE code is a magnetic mesh generator that is integrated within a suite of tools for the analysis of the magnetic geometry in toroidal fusion devices. A magnetic mesh is constructed from field line segments and permits fast reconstruction of field lines in 3D boundary plasma codes such as EMC3-EIRENE. Both intrinsically non-axisymmetric configurations (stellarators) and those with symmetry breaking perturbations of an axisymmetric equilibrium (tokamaks) are supported. The code itself is written in Modern Fortran with MPI support for parallel computing, and it incorporates object-oriented programming for the definition of the magnetic field and the material surface geometry. Extended derived types for a number of different magnetohydrodynamic equilibrium and plasma response models are implemented. The core element of FLARE is a field line tracer with adaptive step-size control, and this is integrated into tools for the construction of Poincaré maps and invariant manifolds of X-points. A collection of high-level procedures that generate output files for visualization is build on top of that. The analysis modules are build with Python frontends that facilitate customization of tasks and/or scripting of parameter scans.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Evolutionary computation algorithms to coordinating order acceptance and batch delivery for an integrated supply chain scheduling

This paper proposes a novel approach of coordinating decisions in an integrated supply chain (ISC): coordinating order acceptance (OA) and batch delivery (BD) due to round trip transportation (RTT) and using third-party logistics (3PL) vehicles. The paper aims at trading off among accepted orders revenue, delivery costs as well as any penalties incurred in the ISC to maximize the total benefit. A novel mixed-integer programming is proposed for the problem. In addition, the paper provides a heuristic to form batches and develops a hybrid evolutionary computation algorithms based on particle swarm optimization (PSO) and genetic algorithm (GA) to solve the problem. An information sharing mechanism is improved and applied. To explore and to locate the proposed PSO in a better neighborhood, a local search is proposed. Taguchi experimental design is utilized to set the appropriate values of the algorithms’ parameters and random instances are generated to evaluate the performance of the algorithms. The paper investigates the profitability sensitivity of the problem to parameters and analyzes the effect of the changes in the parameters on the performance of our proposed algorithms. The attained results show the appropriate performance of our algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Develop and Connect TRISO Failure Analysis and Uncertainty Quantification to Fission Product Release Calculation Capability

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. Stress-based failure probability has been developed and analyzed to assess the integrity of tri-structural isotropic (TRISO) fuel particles during fuel life cycles. While simple, stress-based approaches to failure probability leveraging the Weibull statistical distribution entails a number of drawbacks when stress concentration occurs near crack tips, including finite element mesh size dependency. In this report, we use an interaction integral approach to the computation of stress intensity factors in functionally graded materials (FGM) for axisymmetric models. The inner pyrolytic carbon (IPyC) cracking induced silicon carbide (SiC) failure is one of the dominated failure modes in TRISO failure analysis. In this study, we consider a crack in the IPyC layer perpendicular to the SiC layer. The interface between these two TRISO layers is considered to be porous, which we simulate considering a transition of mechanical properties over the porous length. These aspects are considered in the computation of stress intensity factor (SIF) from a fracture mechanics approach and compared with the known stress-based failure probability approach.

42 ENGINEERING↗
DOE OSTI2024

Static actuator-sharing algorithm for concurrent control of multiple plasma properties

Simultaneous regulation of multiple properties in next-generation tokamaks like ITER and fusion pilot plant may require the integration of different plasma control algorithms. Such integration requires the conversion of individual controller commands into physical actuator requests while accounting for the coupling between different plasma properties. This work proposes a tokamak and scenario-agnostic actuator-sharing algorithm (ASA) to perform the above-mentioned command-request conversion and, hence, integrate multiple plasma controllers. The proposed algorithm implicitly solves a quadratic programming (QP) problem formulated to account for the saturation limits and the relation between the controller commands and physical actuator requests. Since the constraints arising in the QP program are linear, the proposed ASA is highly computationally efficient and can be implemented in the tokamak plasma control system in real time. Furthermore, the proposed algorithm is designed to handle real-time changes in the control objectives and actuators’ availability. Nonlinear simulations carried out using the Control Oriented Transport SIMulator illustrate the effectiveness of the proposed algorithm in achieving multiple control objectives simultaneously.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗