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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Uncertainty Quantification and Sensitivity Analysis Applications to Fuel Performance Modeling

Best-estimate fuel performance codes such as BISON currently under development at the Idaho National Laboratory, utilize empirical and mechanistic lower-length-scale informed correlations to predict fuel behavior under normal operating and accident reactor conditions. Traditionally, best-estimate results are presented using the correlations with no quantification of the uncertainty in the output metrics of interest. However, there are associated uncertainties in the input parameters and correlations used to determine the behavior of the fuel and cladding under irradiation. Therefore, it is important to perform uncertainty quantification and include confidence bounds on the output metrics that take into account the uncertainties in the inputs. In addition, sensitivity analyses can be performed to determine which input parameters have the greatest influence on the outputs. In this paper we couple the BISON fuel performance code to the DAKOTA uncertainty analysis software to analyze a representative fuel performance problem. The case studied in this paper is based upon rod 1 from the IFA-432 integral experiment performed at the Halden Reactor in Norway. The rodlet is representative of a BWR fuel rod. The input parameters uncertainties are broken into three separate categories including boundary condition uncertainties (e.g., power, coolant flow rate), manufacturing uncertainties (e.g., pellet diameter, cladding thickness), and model uncertainties (e.g., fuel thermal conductivity, fuel swelling). Utilizing DAKOTA, a variety of statistical analysis techniques are applied to quantify the uncertainty and sensitivity of the output metrics of interest. Specifically, we demonstrate the use of sampling methods, polynomial chaos expansions, surrogate models, and variance-based decomposition. The output metrics investigated in this study are the fuel centerline temperature, cladding surface temperature, fission gas released, and fuel rod diameter. The results highlight the importance of quantifying the uncertainty and sensitivity in fuel performance modeling predictions and the need for additional research into improving the material models that are currently available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

A Decision-Based Iterative Modeling Framework for Probabilistic Performance Assessments - 18441

Radiological probabilistic performance assessments (PPAs) employ highly complex computer models to simulate the release of radionuclides from wastes in an engineered disposal facility, migration of these radionuclides over time, and resulting radiological dose to potentially exposed individuals. An iterative approach to PPA modeling is described to help define the appropriate complexity of the computer model. An initial model is developed that addresses all relevant processes and media, but that employs preliminary statistical parameter distributions to minimize the initial effort expended. Where appropriate, transport and exposure submodels with simplifying assumptions are also used in the initial model. Different assumptions and boundaries may be explored with the initial model to assess their importance in constraining model results. Exploration of the results of the initial model are used to determine the benefits of model refinements, and to guide such refinements to focus on specific areas of the model that most influence the model outputs of interest. This approach promotes efficiency and model parsimony, but does not compromise defensibility when performed in a transparent manner. Key model boundaries for a PPA include the time frame of the modeling (temporal boundaries), where future human receptors may be located (spatial boundaries), and what types of land uses and activities may exist in the future (exposure scenarios). Simplified transport and exposure models can be useful in helping decision makers and stakeholders establish such boundaries by analyzing the consequences of selecting different bounds and understanding which assumptions and boundaries have the greatest influence on the magnitude and distribution of model results. Pathway analysis and parameter sensitivity analysis performed on PPA model results are key components of the iterative modeling approach. The objective of pathway analysis is to identify the critical radionuclides and pathways contributing to radiation dose during the modeling performance period. An environmental 'pathway' is described by the connections from a waste package or cell in the disposal facility to a future human exposure event. These connections are commonly visualized using graphical means. A simple example of a potentially complete pathway for radon-222 is: radium-containing waste → radon emanation → upwards diffusion in cap material → diffusion/advection into a future building → inhalation exposure to a building occupant Parameter sensitivity analysis is conducted on the results of a PPA to identify those specific model input parameters whose distribution of values contributes the most to the distribution of target model output, such as annual radiation dose. Pathway and sensitivity analyses on initial modeling results provide information for guiding subsequent model development, and possibly interim decisions, by informing questions tied to the modeling objectives and performance criteria. For example, questions related to radiological doses from existing disposals may include: 1. Is radiation dose from radiological exposures either obviously negligible or obviously unacceptable based on initial modeling results? 2. If dose is not obviously negligible or unacceptable relative to applicable performance criteria, what model refinements would reduce uncertainty in the results to better inform decisions? (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Educating HPC Users in the use of advanced computing technology

We examine a multi-modal approach to educating and training users of an advanced computing technology testbed at the Institute for Advanced Computational Science at Stony Brook University. Ookami provides researchers worldwide with access to 176 Fujitsu A64FX compute nodes, this being the same processor technology powering the Japanese Fugaku supercomputer, the fastest computer in the world since June 2020. However, achieving high-performance on this Arm-based, leadership computing technology requires that users be familiar with details of computer architecture, performance analysis and modeling, and high-performance programming models that are commonly omitted in introductory programming courses. Indeed, regardless of their seniority, many of the testbed users are surprisingly unfamiliar with basic concepts such as vectorization, pipelining, latency/bandwidth, roofline models, computing energy/power, threads, and non-uniform memory access. These same concepts also pervade mainstream x86 technologies, so this is of widespread concern. Due to the national/global nature of our user community that is also very diverse in both discipline and experience, the inability to offer formal classes, and our experience that most people do not tend to read online documentation or training materials in sufficient depth, we have consciously employed multiple approaches that heavily emphasize (online) personal interactions and transfer of skills. Online documentation has been organized around best-practices and FAQs; twice-weekly hackathons and office hours via Zoom enable deep dives by both the team and the user community with multiple broad benefits; a Slack channel provides both real time and archived answers and discussions; and workshops, training and webinars target community needs as they arise. Furthermore, the perspective that these tools are being used in an educational setting rather than just for project communication makes them more effective and contributes to community success.

A64FX↗
DOE OSTI2021

Advanced Performance Metrics and their Application to the Sensitivity Analysis for Model Validation and Calibration

High-quality generator dynamic models are critical to reliable and accurate power systems studies and planning. With the availability of PMUs, measurement-based approach for model validation has gained significant prominence. In this approach, the quality of a model is analyzed by visually comparing measured generator response with the model-based simulated response for large system disturbances. This paper proposes a new set of performance metrics to assess the model validation results to facilitate automation of the model validation process. In the proposed methodology, first, the slow governor response and comparatively faster oscillatory response are separated, and then a separate set of performance metrics is calculated for each of these two components. These proposed metrics quantify the mismatch between the actual and model-based response in a comprehensive manner without missing any information enabling automation of the process. Furthermore, in this paper, we are also proposing that the sensitivity analysis for model calibration be performed with respect to the proposed metrics for the systematic identification of key parameters. In this work, results obtained using both simulated and real-world case-studies validate the effectiveness of the proposed performance metrics for model validation and their application to the sensitivity analysis for model calibration.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Uncertainty quantification and sensitivity analysis applications to fuel performance modeling

Best-estimate fuel performance codes such as BISON currently under development at the Idaho National Laboratory, utilize empirical and mechanistic lower-length-scale informed correlations to predict fuel behavior under normal operating and accident reactor conditions. Traditionally, best-estimate results are presented using the correlations with no quantification of the uncertainty in the output metrics of interest. However, there are associated uncertainties in the input parameters and correlations used to determine the behavior of the fuel and cladding under irradiation. Therefore, it is important to perform uncertainty quantification and include confidence bounds on the output metrics that take into account the uncertainties in the inputs. In addition, sensitivity analyses can be performed to determine which input parameters have the greatest influence on the outputs. In this paper we couple the BISON fuel performance code to the DAKOTA uncertainty analysis software to analyze a representative fuel performance problem. The case studied in this paper is based upon rod 1 from the IFA-432 integral experiment performed at the Halden Reactor in Norway. The rodlet is representative of a BWR fuel rod. The input parameters uncertainties are broken into three separate categories including boundary condition uncertainties (e.g., power, coolant flow rate), manufacturing uncertainties (e.g., pellet diameter, cladding thickness), and model uncertainties (e.g., fuel thermal conductivity, fuel swelling). Utilizing DAKOTA, a variety of statistical analysis techniques are applied to quantify the uncertainty and sensitivity of the output metrics of interest. Specifically, we demonstrate the use of sampling methods, polynomial chaos expansions, surrogate models, and variance-based decomposition. The output metrics investigated in this study are the fuel centerline temperature, cladding surface temperature, fission gas released, and fuel rod diameter. The results highlighted the importance of the thermal conductivity of the fuel, the thermal conductivity of the cladding, the gap thickness, the fuel thermal expansion, and the system power factor as influential parameters.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Modeling, control, and dynamic performance analysis of a reverse osmosis desalination plant integrated within hybrid energy systems

An RO (reverse osmosis) desalination plant is proposed as an effective, FLR (flexible load resource) to be integrated into HES (hybrid energy systems) to support various types of ancillary services to the electric grid, under variable operating conditions. To study the dynamic (transient) analysis of such system, among the various unit operations within HES, special attention is given here to the detailed dynamic modeling and control design of RO desalination process with a spiral-wound membrane module. The model incorporates key physical phenomena that have been investigated individually into a dynamic integrated model framework. In particular, the solution-diffusion model modified with the concentration polarization theory is applied to predict RO performance over a large range of operating conditions. Simulation results involving several case studies suggest that an RO desalination plant, acting as a FLR, can provide operational flexibility to participate in energy management at the utility scale by dynamically optimizing the use of excess electrical energy. Here, the incorporation of additional commodity (fresh water) produced from a FLR allows a broader range of HES operations for maximizing overall system performance and profitability. For the purpose of assessing the incorporation of health assessment into process operations, an online condition monitoring approach for RO membrane fouling supervision is addressed in the case study presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

CAMPUS: Fully Coupled Multiphysics Modeling and Simulation of LWR and FBR Nuclear Fuel Behavior

Nuclear fuels operate in an environment that involves complex multiphysics phenomena, and the multiphysics behavior is often tightly coupled. The prediction of fuel behavior under irradiation involves very complex material behavior that is not seen in any other engineering discipline. Understanding and predicting the evolving material properties and phenomenal behaviors of nuclear fuels are major challenges for fuel design and behavior prediction. The multiphysics behavior is often a tightly coupled thermal, mechanical and chemical phenomenon associated with a large number of control parameters and uncertainties, which requires an advanced fuel performance modeling and simulation capability to improve the existing reactors performance, to address environmental and reactor safety concerns. Nuclear fuel performance modeling and simulation capability is necessary as a result of the high cost and difficulty in experimental measurements. So, a fuel performance code called CityU Advanced Multiphysics Nuclear Fuels Performance with User-defined Simulations (CAMPUS) was developed to predict both light water reactor and fast reactor fuel behavior. An effective approach was developed using self-defined multiphysics models based on the framework of COMSOL Multiphysics to manage the nonlinearities associated with light water reactor and fast reactor fuels performance analysis. The modelling and simulations approach is of particular importance since it demonstrates highly interrelated and nonlinear fuel performance models can be developed and implemented into a multiphysics platform, and thus more efforts can be put into physics model development and improvement. The modelling results can be used to identify the important phenomena and parameters, to direct and design experiments and to assist in post analysis of expensive nuclear experiments for light water reactor and fast reactor nuclear fuel performance analysis. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

Validation of Novel Planar Cell Design for MW-Scale SOFC Power Systems (Final Report)

This report describes the work completed by NexTech Materials, Ltd. during a three-year project to validate an electrolyte-supported planar solid oxide fuel cell design, termed the FlexCell, for coal-based, megawatt-scale power generation systems. This project was focused on the fabrication and testing of electrolyte-supported FlexCells with yttria-stabilized zirconia (YSZ) as the electrolyte material. YSZ based FlexCells were made with sizes ranging from 100 to 500 cm 2 . Single-cell testing was performed to confirm high electrochemical performance, both with diluted hydrogen and simulated coal gas as fuels. Finite element analysis modeling was performed at The Ohio State University was performed to establish FlexCell architectures with optimum mechanical robustness. A manufacturing cost analysis was completed, which confirmed that manufacturing costs of less than $\$$50/kW are achievable at high volumes (500 MW/year).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2011

Validation of Novel Planar Cell Design for MW-Scale SOFC Power Systems

This report describes the work completed by NexTech Materials, Ltd. during a three-year project to validate an electrolyte-supported planar solid oxide fuel cell design, termed the FlexCell, for coal-based, megawatt-scale power generation systems. This project was focused on the fabrication and testing of electrolyte-supported FlexCells with yttria-stabilized zirconia (YSZ) as the electrolyte material. YSZ based FlexCells were made with sizes ranging from 100 to 500 cm 2 . Single-cell testing was performed to confirm high electrochemical performance, both with diluted hydrogen and simulated coal gas as fuels. Finite element analysis modeling was performed at The Ohio State University was performed to establish FlexCell architectures with optimum mechanical robustness. A manufacturing cost analysis was completed, which confirmed that manufacturing costs of less than $50/kW are achievable at high volumes (500 MW/year). DISCLAIMER

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2013

Software design space exploration for exascale combustion co-design

The design of hardware for next-generation exascale computing systems will require a deep understanding of how software optimizations impact hardware design trade-offs. In order to characterize how co-tuning hardware and software parameters affects the performance of combustion simulation codes, we created ExaSAT, a compiler-driven static analysis and performance modeling framework. Our framework can evaluate hundreds of hardware/software configurations in seconds, providing an essential speed advantage over simulators and dynamic analysis techniques during the co-design process. Our analytic performance model shows that advanced code transformations, such as cache blocking and loop fusion, can have a significant impact on choices for cache and memory architecture. Our modeling helped us identify tuned configurations that achieve a 90% reduction in memory traffic, which could significantly improve performance and reduce energy consumption. These techniques will also be useful for the development of advanced programming models and runtimes, which must reason about these optimizations to deliver better performance and energy efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Stochastic Model for High Temperature Oxidation of Cr–Ni Austenitic Steels Assisted by Spallation

Abstract Cr–Ni austenitic steels offer significant high temperature corrosion protection by forming a surface oxide layer. However, above critical service conditions (temperature, atmosphere, thermal cycling), oxidized surface can experience intensive degradation because of scale spallation, which could be detrimental to the in-service life. To predict the effect of scale spallation on oxidation kinetics, a simulation was implemented using a stochastic model. The model considers topological parameters and intensity of spallation which can occur, while delivering a true oxidation constant. The experimental procedure identified the amount of formed spalled scale and topology of spallation based on the use of element mapping of the surface. This information was used to determine a true kinetic constant for a corresponding spallation intensity in oxidized Cr–Ni austenitic steel. To illustrate the capability of the stochastic model, a parametric analysis was performed. The model verified how the spallation parameters could change the oxidation processes from parabolic growth of an adhered oxide layer without spallation to a mixed linear-parabolic, or with a constant thickness of residual scale at high spallation intensity. The spallation model will be used in a separate article to characterize high temperature surface degradation of several Cr–Ni austenitic steels during harsh oxidation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Genome-Scale 13 C Fluxomics Modeling for Metabolic Engineering of Saccharomyces cerevisiae .

Synthetic biology is a rapidly developing field that pursues the application of engineering principles and development approaches to biological engineering. Synthetic biology is poised to change the way biology is practiced, and has important practical applications: for example, building genetically engineered organisms to produce biofuels, medicines, and other chemicals. Traditionally, synthetic biology has focused on manipulating a few genes (e.g., in a single pathway or genetic circuit), but its combination with systems biology holds the promise of creating new cellular architectures and constructing complex biological systems from the ground up. Enabling this merge of synthetic and systems biology will require greater predictive capability for modeling the behavior of cellular systems, and more comprehensive data sets for building and calibrating these models. The so-called "-omics" data sets can now be generated via high throughput techniques in the form of genomic, proteomic, transcriptomic, and metabolomic information on the engineered biological system. Of particular interest with respect to the engineering of microbes capable of producing biofuels and other chemicals economically and at scale are metabolomic datasets, and their insights into intracellular metabolic fluxes. Metabolic fluxes provide a rapid and easy to understand picture of how carbon and energy flow throughout the cell. Furthermore, we present a detailed guide to performing metabolic flux analysis and modeling using the open source JBEI Quantitative Metabolic Modeling (jQMM) library. This library allows the user to transform metabolomics data in the form of isotope labeling data from a 13 C labeling experiment into a determination of cellular fluxes that can be used to develop genetic engineering strategies for metabolic engineering.The jQMM library presents a complete toolbox for performing a range of different tasks of interest in metabolic engineering. Various different types of flux analysis and modeling can be performed such as flux balance analysis, 13 C metabolic flux analysis, and two-scale 13 C metabolic flux analysis (2S- 13 C MFA). 2S- 13 C MFA is a novel method that determines genome-scale fluxes without the need of every single carbon transition in the metabolic network. In addition to several other capabilities, the jQMM library can make model based predictions for how various genetic engineering strategies can be incorporated toward bioengineering goals: it can predict the effects of reaction knockouts on metabolism using both the MoMA and ROOM methodologies. In this chapter, we will illustrate the use of the jQMM library through a step-by-step demonstration of flux determination and knockout prediction in a complex eukaryotic model organism: Saccharomyces cerevisiae ( S. cerevisiae ). Included with this chapter is a digital Jupyter Notebook file that provides a computable appendix showing a self-contained example of jQMM usage, which can be changed to fit the user's specific needs. As an open source software project, users can modify and extend the code base to make improvements at will, allowing them to share their development work and contribute back to the jQMM modeling community.

-Omics data↗
DOE OSTI2012

Agni: Coupling Model Analysis Tools and High-Performance Subsurface Flow and Transport Simulators for Risk and Performance Assessments

Agni is open source /community /multi platform framework for model-based analyses (SA, UQ, PE, RA, DS). Agni can be applied independently from other Advanced Simulation Capability for Environmental Management (ASCEM) modules. Agni will be available as Mercurial repository (hg clone https://akuna.labworks.org/hg/Platform) including source code, manual, test and verification examples.

COMPUTER CODES↗
DOE OSTI2020

Effects of surface runoff and infiltration partition methods on hydrological modeling: A comparison of four schemes in two watersheds in the Northeastern US

The ratio according to which the precipitation/snowmelt is divided into surface and subsurface water is of primary importance to watershed scale hydrological modeling. The present study compared four different surface runoff and infiltration partition methods in the Richards-equation-based SWAT model (RSWAT), i.e., daily curve number method (DC-RSWAT), hourly curve number method (HC-RSWAT), Green-Ampt method (GA-RSWAT), and effective infiltration capacity method (EIC-RSWAT). These four versions of RSWAT and a daily-curve-number-based SWAT (DC-SWAT) were used to simulate daily flow rate (from 2001 to 2015) at the outlets of the Tuckahoe Creek Watershed (TCW) and Greensboro Watershed (GW) of the Chesapeake Bay in Maryland. Parameter sensitivity analysis, calibration, and prediction uncertainty analysis were conducted. The results indicate that surface runoff and infiltration partition methods have pronounced impacts on model performance. Comparative analysis showed that DC-RSWAT outperformed other versions of RSWAT for both calibration (from 2001 to2007) and validation (from 2008 to 2015) periods in the two test watersheds. In general, DC-RSWAT achieved more accurate deterministic flow simulation and reliable uncertainty estimation than other versions. As such, daily-curve-number method is recommended for surface runoff and infiltration partition in RSWAT for simulating stream flow.

hydrology, modeling, streamflow↗