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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 sources NASA NTRS DOE OSTI

DOE OSTI2017

Kriging-Based Inverse Uncertainty Quantification of BISON Fission Gas Release Model

Nuclear reactor fuel performance analysis studies the thermo-mechanical behavior of fuel rods and verify their compliance with safety criteria under both normal operation and accidental conditions. One of the major concerns in fuel performance analysis is the behavior of the fission gases xenon and krypton in uranium dioxide fuel, which significantly affect the thermo-mechanical performance of the nuclear fuel rods employed in current LWRs. Previously, the modeling of fission gas release (FGR) in nuclear fuel performance codes have been relying on empirical models which are not applicable beyond their range of calibration. Recently a more efficient and flexible physics-based FGR and swelling model that can describe a wider range of reactor operation conditions have been implemented in fuel performance code BISON. In this work, we performed Bayesian calibration to inversely quantify the uncertainties associated with the 5 tuning parameters in BISON FGR model, based on the time-dependent FGR measurement data from Riso-AN3 benchmark. It takes around 1 hour and 40 minutes for BISON to simulate the Riso-AN3 benchmark with a moderate mesh size using 32 processors. As hundreds of thousands of BISON simulations are needed during Markov Chain Monte Carlo (MCMC) sampling, running BISON directly is not a viable solution. Therefore we propose to use Kriging-based metamodels to replace BISON during MCMC sampling. Surrogate model is an approximation of the input/output relation of a computer code/model. It is also called metamodel, response surface, emulator. Surrogate models usually take much less computational time than the original model (like BISON) while maintaining the input/output relation of the original model to a desirable accuracy. Constructing the metamodels normally requires small number of executions of the original model. Once validated, metamodels can be used to perform uncertainty and sensitivity analysis, Bayesian calibration, optimization, etc.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2015

Revisiting Turbulence Model Validation for High-Mach Number Axisymmetric Compression Corner Flows

Two axisymmetric shock-wave/boundary-layer interaction (SWBLI) cases are used to benchmark one- and two-equation Reynolds-averaged Navier-Stokes (RANS) turbulence models. This validation exercise was executed in the philosophy of the NASA Turbulence Modeling Resource and the AIAA Turbulence Model Benchmarking Working Group. Both SWBLI cases are from the experiments of Kussoy and Horstman for axisymmetric compression corner geometries with SWBLI inducing flares of 20 and 30 degrees, respectively. The freestream Mach number was approximately 7. The RANS closures examined are the Spalart-Allmaras one-equation model and the Menter family of kappa − omega two equation models including the Baseline and Shear Stress Transport formulations. The Wind-US and CFL3D RANS solvers are employed to simulate the SWBLI cases. Comparisons of RANS solutions to experimental data are made for a boundary layer survey plane just upstream of the SWBLI region. In the SWBLI region, comparisons of surface pressure and heat transfer are made. The effects of inflow modeling strategy, grid resolution, grid orthogonality, turbulent Prandtl number, and code-to-code variations are also addressed.

Shock Wave↗

DOE OSTI2018

Harnessing expert knowledge: Defining a Bayesian network decision model with limited data-Model structure for the vibration qualification problem

As systems become more complex, systems engineers rely on experts to inform decisions. There are few experts and limited data in many complex new technologies. This challenges systems engineers as they strive to plan activities such as qualification in an environment where technical constraints are coupled with the traditional cost, risk, and schedule constraints. Bayesian network (BN) models provide a framework to aid systems engineers in planning qualification efforts with complex constraints by harnessing expert knowledge and incorporating technical factors. By quantifying causal factors, a BN model can provide data about the risk of implementing a decision supplemented with information on driving factors. This allows a systems engineer to make informed decisions and examine “what-if” scenarios. This paper discusses a novel process developed to define a BN model structure based primarily on expert knowledge supplemented with extremely limited data (25 data sets or less). The model was developed to aid qualification decisions—specifically to predict the suitability of six degrees of freedom (6DOF) vibration testing for qualification. The process defined the model structure with expert knowledge in an unbiased manner. Finally, validation during the process execution and of the model provided evidence the process may be an effective tool in harnessing expert knowledge for a BN model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A Generalization of Threshold-Based and Probability-Based Models of Information Diffusion

Diffusion of information through complex networks is of interest in studies such as propagation prediction and influence maximization, both of which have applications in viral marketing and rumor controlling. There are a variety of information diffusion models, all of which simulate the adoption and spread of information over time. However, there is a lack of understanding of whether, despite their conceptual differences, these models represent the same underlying generative structures. For instance, if two different models utilize different conceptual mechanisms, but generate the same results, does the choice of model matter? A classification of diffusion of information models is developed based on the neighbor knowledge of the model infection requirement and the stochasticity of the model. This classification allows for the identification of models that fall into each respective category. The study involves the analysis of the following agent-based models on directed scale-free networks: (1) a linear absolute threshold model (LATM), (2) a linear fractional threshold model (LTFM), (3) the independent cascade model (ICM), (4) Bass-Rand-Rust model (BRRM) (5) a stochastic linear absolute threshold model (SLATM) (6) a stochastic fractional threshold model (SLFTM), and (7) Dodds–Watts model (DWM). Through the execution of simulations and analysis of the experimental results, the distinctive properties of each model are identified. Our analysis reveals that similarity in conceptual design does not imply similarity in behavior concerning speed, final state of nodes and edges, and sensitivity to parameters. Therefore, we highlight the importance of considering the unique behavioral characteristics of each model when selecting a suitable information diffusion model for a particular application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Model Analysis ToolKit

MATK provides basic functionality to facilitate model analysis within the Python computational environment. Model analysis setup within MATK includes: - define parameters - define observations - define model (python function) - define samplesets (sets of parameter combinations) Currently supported functionality includes: - forward model runs - Latin-Hypercube sampling of parameters - multi-dimensional parameter studies - parallel execution of parameter samples - model calibration using internal Levenberg-Marquardt algorithm - model calibration using lmfit package - model calibration using levmar package - Markov Chain Monte Carlo using pymc package MATK facilitates model analysis using: - scipy - calibration (scipy.optimize) - rpy2 - Python interface to R

Harp, DylanR.↗

DOE OSTI2023

Autonomous MultiScale Library

AMSLib provides infrastructure to tightly couple multi-scale physics simulation code with ML surrogate model inference. It provides a wholistic runtime execution paradigm to supports uncertainty quantification, surrogate model inference, persistent data storing throughout the execution of a simulation.

Bhatia, Harsh↗

DOE OSTI2025

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins↗

NASA NTRS1971

Simulation of Mariner Mars 1971 spacecraft

Preparation for the Mariner Mars 1971 mission is reported, including an extensive training program for operations personnel during which the primary source of spacecraft data was a computer program simulating the spacecraft. The objectives of a simulation model for training purposes differed from objectives appropriate to a design or analysis model. Model subsystems were designed to provide realistic telemetry data reflecting changes due both to commands and environmental parameters affecting the spacecraft at various times during the mission. The spacecraft is modeled along two separate functional lines. Boolean operations are concentrated in the spacecraft logic model, which determines the spacecraft state or mode, while mathematical operations or algorithms are executed in computational subsystem models. Although logic parameters are interrogated as a part of each computational pass, actual logic model processing occurs only when a change-of-state input is generated by the operations organization. The program design, some of the special characteristics of each of the modeled subsystems, and how the model was used in support of mission operations training are presented.

Ausman, N. E., Jr.↗

NASA NTRS1988

Resource utilization during software development

This paper discusses resource utilization over the life cycle of software development and discusses the role that the current 'waterfall' model plays in the actual software life cycle. Software production in the NASA environment was analyzed to measure these differences. The data from 13 different projects were collected by the Software Engineering Laboratory at NASA Goddard Space Flight Center and analyzed for similarities and differences. The results indicate that the waterfall model is not very realistic in practice, and that as technology introduces further perturbations to this model with concepts like executable specifications, rapid prototyping, and wide-spectrum languages, we need to modify our model of this process.

Zelkowitz, Marvin V.↗

NASA NTRS2012

Auto Code Generation for Simulink-Based Attitude Determination Control System

This paper details the work done to auto generate C code from a Simulink-Based Attitude Determination Control System (ADCS) to be used in target platforms. NASA Marshall Engineers have developed an ADCS Simulink simulation to be used as a component for the flight software of a satellite. This generated code can be used for carrying out Hardware in the loop testing of components for a satellite in a convenient manner with easily tunable parameters. Due to the nature of the embedded hardware components such as microcontrollers, this simulation code cannot be used directly, as it is, on the target platform and must first be converted into C code; this process is known as auto code generation. In order to generate C code from this simulation; it must be modified to follow specific standards set in place by the auto code generation process. Some of these modifications include changing certain simulation models into their atomic representations which can bring new complications into the simulation. The execution order of these models can change based on these modifications. Great care must be taken in order to maintain a working simulation that can also be used for auto code generation. After modifying the ADCS simulation for the auto code generation process, it is shown that the difference between the output data of the former and that of the latter is between acceptable bounds. Thus, it can be said that the process is a success since all the output requirements are met. Based on these results, it can be argued that this generated C code can be effectively used by any desired platform as long as it follows the specific memory requirements established in the Simulink Model.

MolinaFraticelli, Jose Carlos↗

DOE OSTI2015

Model Analysis ToolKit

Harp, Dylan R.↗

DOE OSTI2021

On the feasibility of using physics-informed machine learning for underground reservoir pressure management

In this work, we evaluate the feasibility of using physics-informed machine learning (PIML) for underground energy-related pressure management. To this end, we develop a PIML framework to manage underground reservoir pressures by training neural networks to determine fluid extraction rates for dedicated extraction wells during fluid injection operations given a range of reservoir conditions (e.g., transmissivity and storativity). We implement an automatically-differentiable analytical physics model of fluid flow in porous media within the PIML framework as a proxy for more complicated models. This allows us to execute a sufficient number of training scenarios to fully evaluate the feasibility of using PIML to support pressure management activities. We quantify the number of physics-model parameters required for automatic differentiation to become more efficient than finite-difference gradient calculations. We use a simple scenario with a single injector, extractor, and critical location for our feasibility analysis. We evaluate the effect of the size of the training dataset (i.e., the number of reservoir condition samples) on the accuracy and efficiency of the PIML framework. For an equivalent number of model evaluations, the larger training dataset took less time to train and produced a neural network that was able to more accurately manage reservoir pressures. We also evaluate the effect of the training dataset batch size (i.e., number of reservoir condition samples used to update the neural network coefficients during training; i.e., how the training dataset is partitioned). While training ran faster with larger batch sizes, they produced neural networks that managed pressures less accurately. We demonstrate the approach on a more complex scenario involving 10 injectors, 10 extractors, and 4 critical locations (a relatively high well density of 20 wells/km2). We provide the number of forward and adjoint model evaluations required in each case as an indication of the feasibility of using PIML for pressure management when more complicated physics models with longer execution times are used.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

A Fault-oblivious Extreme-scale Execution Environment

Exascale computing systems will provide a thousand-fold increase in parallelism and a proportional increase in failure rate relative to today's machines. Systems software for exascale machines must provide the infrastructure to support existing applications while simultaneously enabling efficient execution of new programming models that naturally express dynamic, adaptive, irregular computation; coupled simulations; and massive data analysis in a highly unreliable hardware environment with billions of threads of execution. We propose a new approach to the data and work distribution model provided by system software based on the unifying formalism of an abstract file system. The proposed hierarchical data model provides simple, familiar visibility and access to data structures through the file system hierarchy, while providing fault tolerance through selective redundancy. The hierarchical task model features work queues whose form and organization are represented as file system objects. Data and work are both first class entities. By exposing the relationships between data and work to the runtime system, information is available to optimize execution time and provide fault tolerance. The data distribution scheme provides replication (where desirable and possible) for fault tolerance and efficiency, and it is hierarchical to make it possible to take advantage of locality. The user, tools, and applications, including legacy applications, can interface with the data, work queues, and one another through the abstract file model. This runtime environment will provide multiple interfaces to support traditional Message Passing Interface applications, languages developed under DARPA's High Productivity Computing Systems program, as well as other, experimental programming models. We will validate our runtime system with pilot codes on existing platforms and will use simulation to validate for exascale-class platforms. In this final report, we summarize research results from the work done at the Ohio State University towards the larger goals of the project listed above.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2018

Thermal Model Performance for the James Webb Space Telescope OTIS Cryo-Vacuum Test

The James Webb Space Telescope (JWST), set to launch in early 2019, is currently undergoing a series of system-level environmental tests to verify its workmanship and end-to-end functionality. As part of this series, the Optical Telescope Element and Integrated Science Instrument Module (OTIS) Cryo-Vacuum (CV) test, the most complex cryogenic test executed to date by NASA, has recently been completed at the Johnson Space Center's Chamber A facility. The OTIS CV test was intended as a comprehensive test of the integrated instrument and telescope systems to fully understand its optical, structural, and thermal performance within its intended flight environment. Due to its complexity, extensive pre-test planning was required to ensure payload safety and compliance with all limits and constraints. A system-level pre-test thermal model was constructed which fully captured the behavior of the payload, ground support equipment, and surrounding test chamber. This thermal model simulated both the transient cooldown to and warmup from a 20K flight-like environment, as well as predicted the payload performance at cryo-stable conditions. The current work is a preliminary assessment of thermal model performance against actual payload response during the OTIS CV test. It examines both the benefits and shortcomings of assumptions made pre-test to simplify model execution when compared against test data. It explores in detail the role of temperature-dependent emissivities during transition to cryogenic temperatures, as well as the impact that model geometry simplifications have on tracking of critical hardware limits and constraints. This work concludes with a list of recommendations to improve the accuracy of thermal modeling for future large cryogenic tests. It is hoped that the insight gained from the OTIS CV test thermal modeling will benefit planning and execution for upcoming cryogenic missions.

JWST↗

NASA NTRS2018

Thermal Model Performance for the James Webb Space Telescope OTIS Cryo-Vacuum Test

The James Webb Space Telescope (JWST), set to launch in mid-2020, is currently undergoing a series of system-level environmental tests to verify its workmanship and end-to-end functionality. As part of this series, the Optical Telescope Element and Integrated Science Instrument Module (OTIS) Cryo-Vacuum (CV) test, the most complex cryogenic test executed to date by NASA, has recently been completed at the Johnson Space Center's Chamber A facility. The OTIS CV test was intended as a comprehensive test of the integrated instrument and telescope systems to fully understand its optical, structural, and thermal performance within its intended flight environment. Due to its complexity, extensive pre-test planning was required to ensure payload safety and compliance with all limits and constraints. A system-level pre-test thermal model was constructed which fully captured the behavior of the payload, ground support equipment, and surrounding test chamber. This thermal model simulated both the transient cooldown to and warmup from a 20 K flight-like environment, as well as predicted the payload performance at cryo-stable conditions. The current work is an assessment of thermal model pre-test prediction performance against actual payload response during the OTIS CV test. Overall, the thermal model performed exceedingly well at predicting schedule and payload response. Looking in depth, this work examines both the benefits and shortcomings of assumptions made pre-test to simplify model execution when compared against test data. It explores in detail the role of temperature-dependent emissivities during transition to cryogenic temperatures, as well as the impact that model geometry simplifications have on tracking of critical hardware limits and constraints. This work concludes with a list of recommendations to improve the accuracy of thermal modeling for future large cryogenic tests. The insight gained from the OTIS CV test thermal modeling will benefit planning and execution for upcoming cryogenic missions.

Testing↗

DOE OSTI2017

A characterization of workflow management systems for extreme-scale applications

We present that the automation of the execution of computational tasks is at the heart of improving scientific productivity. Over the last years, scientific workflows have been established as an important abstraction that captures data processing and computation of large and complex scientific applications. By allowing scientists to model and express entire data processing steps and their dependencies, workflow management systems relieve scientists from the details of an application and manage its execution on a computational infrastructure. As the resource requirements of today’s computational and data science applications that process vast amounts of data keep increasing, there is a compelling case for a new generation of advances in high-performance computing, commonly termed as extreme-scale computing, which will bring forth multiple challenges for the design of workflow applications and management systems. This paper presents a novel characterization of workflow management systems using features commonly associated with extreme-scale computing applications. We classify 15 popular workflow management systems in terms of workflow execution models, heterogeneous computing environments, and data access methods. Finally, the paper also surveys workflow applications and identifies gaps for future research on the road to extreme-scale workflows and management systems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2022

A Model-Based Approach for Europa Lander Mission Concept Exploration

This study investigates the usage of a system model as a means to capture concept formulation for a potentialmission. Efforts are underway at JPL to explore thearchitectural and system concepts for a lander on Europa.Executing a mission on the surface of Europa poses uniquechallenges that will require the lander to operate with onboardautonomy that is more sophisticated than systems previouslyoperated by JPL. Current tasks to explore surface missionconcepts intend to identify concepts that enable a high degree ofonboard autonomy as well as identify the issues and technicallimitations that restrict autonomy. The Europa lander missionconcept team is developing a system model to support thisexploration.The results of this study highlight how executable systemmodeling and the associated engineering environment may beapplied to pre-project conceptual exploration. The applicationof system modeling has resulted in a central system model thatprecisely describes the concepts formulated by the EuropaLander Mission Concept Team. Documentation in the form ofdiagrams and narrative has been directly generated from thesystem model and accessible by team members in a webapplication. The executability of the system model enablesvarious analyses such as simulation of interactions betweencomponents and evaluating system behavior againstrequirements. Execution of the system model has produced statetimelines, plots of system variables, and simulation traces basedon input scenarios. The executable system model enables therapid and repeatable production of these artifacts.

Reeves, Glenn↗

NASA NTRS2018

Thermal Model Performance for the James Webb Space Telescope OTIS Cryo-Vacuum Test

The James Webb Space Telescope (JWST), set to launch in early 2019, is currently undergoing a series of system-level environmental tests to verify its workmanship and end-to-end functionality. As part of this series, the Optical Telescope Element and Integrated Science Instrument Module (OTIS) Cryo-Vacuum (CV) test, the most complex cryogenic test executed to date by NASA, has recently been completed at the Johnson Space Centerâ€™s Chamber A facility. The OTIS CV test was intended as a comprehensive test of the integrated instrument and telescope systems to fully understand its optical, structural, and thermal performance within its intended flight environment. Due to its complexity, extensive pre-test planning was required to ensure payload safety and compliance with all limits and constraints. A system-level pre-test thermal model was constructed which fully captured the behavior of the payload, ground support equipment, and surrounding test chamber. This thermal model simulated both the transient cooldown to and warmup from a 20K flight-like environment, as well as predicted the payload performance at cryo-stable conditions. The current work is a preliminary assessment of thermal model performance against actual payload response during the OTIS CV test. Overall, the thermal model performed exceedingly well at predicting schedule and payload response. Looking in depth, this work examines both the benefits and shortcomings of assumptions made pre-test to simplify model execution when compared against test data. It explores in detail the role of temperature-dependent emissivities during transition to cryogenic temperatures, as well as the impact that model geometry simplifications have on tracking of critical hardware limits and constraints. This work concludes with a list of recommendations to improve the accuracy of thermal modeling for future large cryogenic tests. It is hoped that the insight gained from the OTIS CV test thermal modeling will benefit planning and execution for upcoming cryogenic missions.

Yang, Kan↗