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DOE OSTI2023

Advanced Simulation and Computing: ASC FY24 Implementation Plan

The DOE National Nuclear Security Administration (NNSA) Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, security, and reliability of the U.S. nuclear stockpile. The SSP incorporates nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. The suite of data analyzed comes from activities including previous nuclear tests, stockpile surveillance, experimental research, and development and engineering programs. This integrated national program requires the continued use of experimental facilities and the computational capabilities to support the SSP missions. These component parts, in addition to an appropriately scaled production capability, enable NNSA to support stockpile requirements. The ultimate goal of the SSP, and thus of the Advanced Simulation and Computing (ASC) program, is to ensure that the U.S. maintains a safe, secure, and effective strategic deterrent. The ASC program is a cornerstone of the SSP, providing simulation capabilities and computational resources to support the annual stockpile assessment and certification process, study advanced nuclear weapons design and manufacturing processes, analyze accident scenarios and weapons aging, and provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This work requires a balance of resources, including technical staff, hardware, simulation software, and computer science solutions. The ASC program focuses on increasing the predictive capabilities in a three-dimensional (3D) simulation environment while maintaining support to the SSP. The Program continues to improve its unique tools for understanding and solving progressively more difficult stockpile problems (sufficient resolution, dimensionality, and scientific details), and quantifying critical margins and uncertainties. Resolving each issue requires increasingly difficult analyses because the aging process has progressively moved the stockpile further from the original test base. While the focus remains on the U.S. nuclear weapons program, where possible, the Program also enables the use of high-performance computing (HPC) and simulation tools to address broader national security needs, such as foreign nuclear weapon assessments and nuclear counterterrorism. The 2022 Nuclear Posture Review (NPR) calls for NNSA to “deliver a modern, adaptive nuclear security enterprise based on an integrated strategy for risk management, production-based resilience, science and technology innovation, and workforce initiatives.” Furthermore, “NNSA will establish a Science and Technology Innovation Initiative to accelerate the integration of science and technology (S&T) throughout its activities.” Executing this strategy necessitates the continued emphasis on developing and sustaining high-quality scientific and engineering staff, as well as supporting computational and experimental capabilities. These components constitute the foundation of the nuclear weapons program. The continued success of the SSP and LEPs is predicated upon the ability to credibly certify the stockpile, without a return to underground nuclear tests (UGTs). Shortly after the nuclear test moratorium entered into force in 1992, the Accelerated Strategic Computing Initiative (ASCI) was established to provide an extensive simulation capability to underpin stockpile certification. While computing and simulation have always been essential to the success of the nuclear weapons program, the program goal of ASCI was to execute NNSA’s vision of using these tools in support of the stockpile stewardship mission. The ASCI program was essential to the successful demonstration of the SSP, providing critical nuclear weapons simulation and modeling capabilities. ASCI officially evolved into the ASC program in fiscal year (FY) 2005, but the mission remains essentially the same: provide the simulation and computational capabilities that underpin the ability to maintain a safe, secure, effective nuclear weapon stockpile, without returning to underground nuclear testing. The capabilities that the ASC program provides at the national laboratories play a vital role in the nuclear security enterprise and are necessary for fulfilling the stockpile stewardship and life extension requirements outlined for NNSA. The Program develops modern simulation tools that provide insights into stockpile aging issues, provide the computational and simulation tools that enable designers and analysts to certify the current stockpile and life-extended nuclear weapons, and inform the decision-making process when any modifications in nuclear warheads or the associated manufacturing processes are deemed necessary. Furthermore, ASC is enhancing the predictive simulation capabilities that are essential to evaluate weapons effects, design experiments, and ensure test readiness. The ASC program continues to improve its unique tools to solve stockpile problems— with a focus on sufficient resolution, dimensionality, and scientific detail—to enable Quantification of Margins and Uncertainties (QMU) and to resolve the increasingly difficult analyses needed for stockpile stewardship. The needs of the Stockpile Management and Production Modernization programs (formerly Directed Stockpile Work) also drive the requirements for simulation and computational resources. These requirements include planned LEPs, stockpile support activities, and mitigation efforts against the potential for technical surprise. All of the weapons within the current stockpile are in some stage of the life extension process. The simulation and computational capabilities are crucial for successful execution of these life extensions and for ensuring NNSA can certify these life-extended weapons without conducting a UGT.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2013

Stackfile Database

This software provides storage retrieval and analysis functionality for managing satellite altimetry data. It improves the efficiency and analysis capabilities of existing database software with improved flexibility and documentation. It offers flexibility in the type of data that can be stored. There is efficient retrieval either across the spatial domain or the time domain. Built-in analysis tools are provided for frequently performed altimetry tasks. This software package is used for storing and manipulating satellite measurement data. It was developed with a focus on handling the requirements of repeat-track altimetry missions such as Topex and Jason. It was, however, designed to work with a wide variety of satellite measurement data [e.g., Gravity Recovery And Climate Experiment -- GRACE). The software consists of several command-line tools for importing, retrieving, and analyzing satellite measurement data.

deVarvalho, Robert↗

DOE OSTI2018

Project Accomplishments Summary - SC03/01672.04.0. Flow, Thermal Evolution, and Electrochemistry in Layered Poroelastic Materials

Sandia National Laboratories (SNL) and the Procter and Gamble Company (P&G), which eventually spun off The Duracell Company (Duracell) to Berkshire Hathaway, collaborated to develop a computational tool that predicts the in-use and manufacturing-process performance of consumer electrical energy storage devices. This computational tool was particularly useful in exploring the effects of material microstructure, device configuration/geometry, manufacturing and manufacturing defects on product performance.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Development of task network models of human performance in microgravity

This paper discusses the utility of task-network modeling for quantifying human performance variability in microgravity. The data are gathered for: (1) improving current methodologies for assessing human performance and workload in the operational space environment; (2) developing tools for assessing alternative system designs; and (3) developing an integrated set of methodologies for the evaluation of performance degradation during extended duration spaceflight. The evaluation entailed an analysis of the Remote Manipulator System payload-grapple task performed on many shuttle missions. Task-network modeling can be used as a tool for assessing and enhancing human performance in man-machine systems, particularly for modeling long-duration manned spaceflight. Task-network modeling can be directed toward improving system efficiency by increasing the understanding of basic capabilities of the human component in the system and the factors that influence these capabilities.

Diaz, Manuel F.↗

NASA NTRS2005

Integration of Launch Vehicle Simulation/Analysis Tools and Lunar Cargo Lander Design

Simulation and analysis of vehicle performance is essential for design of a new launch vehicle system. It is more and more demand to have an integrated, highly efficient, robust simulation tool with graphical user interface (GUI) for vehicle performance and simulations. The objectives of this project are to integrate and develop launch vehicle simulation and analysis tools in MATLAB/Simulink under PC Platform, to develop a vehicle capable of being launched on a Delta-IV Heavy Launch Vehicle which can land on the moon with the goal of pre-implanting cargo for a new lunar mission, also with the capability of selecting other launch vehicles that are capable of inserting a payload into Trans-Lunar Injection (TLI). The vehicle flight simulation software, MAVERIC-II (Marshall Aerospace VEhicle Representation In 'C'), developed by Marshall Space Flight Center was selected as a starting point for integration of simulation/analysis tools. The goals are to convert MAVERIC-II from UNIX to PC platform and build input/output GUI s in the MATLAB environment, and then integrate them under MATLAB/Simulink with other modules. Currently, MAVERIC-II has been successfully converted from UNIX to PC using Microsoft Services for UNIX subsystem on PC. Input/Output GUI's have been done for some key input/output files. Calling MAVERIC-II from Simulink has been tested. Details regarding Lunar Cargo Lander Design are described in Part 2/2 of the paper on page X-1.

Shiue, Yeu-Sheng Paul↗

DOE OSTI2021

IVEM Contributions to CINR Penn State MT17-12797: In situ Ion Irradiation to Add Irradiation Assisted Grain Growth to the MARMOT Tool

In-situ TEM experiments were performed at the IVEM-Tandem Facility in Argonne National Laboratory to study the irradiation-induced grain growth of nanocrystalline UO 2 and CeO 2 thin films using 1 MeV Kr ions at various temperatures from 50K to 1073K. The grain growth kinetics was studied under both irradiation and thermal annealing conditions. Bright field and dark field TEM images and diffraction patterns were systematically recorded as a function of temperature, irradiation dose and annealing time. A comprehensive grain growth data of UO 2 was collected for further analysis and for the implementation to the MARMOT tool.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The Fluid Dynamics Uncertainty Quantification Challenge Problem: XFOIL vs. MFOIL

Uncertainty quantification (UQ) has become more critical in aerospace engineering due to the growing dependence on computational tools for design optimization and performance analyses of aerospace vehicles. Even though the significance of UQ in assessing the credibility of computational analyses is well recognized, its costs and complexity impede its integration into standard practices, particularly in computational fluid dynamics (CFD) and other fluid analyses. This paper presents a UQ study for low-fidelity computational aerodynamics analyses with XFOIL and mfoil (i.e., the MATLAB version of XFOIL with several implementation modifications); these tools are utilized widely in both research and education. The main contributions of this paper are as follows: 1) improved precision in quantifying the uncertainty of the baseline Monte Carlo results used to benchmark surrogate modeling techniques for UQ, 2) quantification of the effect of the implementation differences between XFOIL and mfoil on solution quantities of interest (QoIs), such as lift and pitching moment coefficients, and 3) development of an open-source UQ library for use with XFOIL and mfoil, which has educational values and helps promote UQ for fluid analyses with aerospace applications. Results and discussions revolve around cases 1-4 of the challenge problem posed by the AIAA Fluid Dynamics Technical Committee’s Uncertainty Quantification Discussion Group (UQDG). In case 3, this work employs CFDverify, an open-source solution verification software, to quantify the discretization error and evaluate the extrapolated QoIs based on the grid convergence index (GCI). This UQ study differentiates itself from previous studies in the rigor of handling baseline Monte Carlo uncertainty and in including mfoil, which is a more accessible alternative to XFOIL. Finally, despite the growing computing power, low-fidelity computational tools remain valuable, such as for aerodynamic shape optimization at Mach numbers below 0.65 and low-to-mid Reynolds numbers.

Lay, Aidan S [University of Tennessee, Knoxville (↗

DOE OSTI2024

Feedstock variability impacts the bioconversion of sugar and lignin streams derived from corn stover by Clostridium tyrobutyricum and engineered Pseudomonas putida

Abstract Feedstock variability represents a challenge in lignocellulosic biorefineries, as it can influence both lignocellulose deconstruction and microbial conversion processes for biofuels and biochemicals production. The impact of feedstock variability on microbial performance remains underexplored, and predictive tools for microbial behaviour are needed to mitigate risks in biorefinery scale‐up. Here, twelve batches of corn stover were deconstructed via deacetylation, mechanical refining, and enzymatic hydrolysis to generate lignin‐rich and sugar streams. These batches and their derived streams were characterised to identify their chemical components, and the streams were used as substrates for producing muconate and butyrate by engineered Pseudomonas putida and wildtype Clostridium tyrobutyricum , respectively. Bacterial performance (growth, product titers, yields, and productivities) differed among the batches, but no strong correlations were identified between feedstock composition and performance. To provide metabolic insights into the origin of these differences, we evaluated the effect of twenty‐three isolated chemical components on these microbes, including three components in relevant bioprocess settings in bioreactors, and we found that growth‐inhibitory concentrations were outside the ranges observed in the streams. Overall, this study generates a foundational dataset on P. putida and C. tyrobutyricum performance to enable future predictive models and underscores their resilience in effectively converting fluctuating lignocellulose‐derived streams into bioproducts.

09 BIOMASS FUELS↗

DOE OSTI2020

3D CFD Model Validation Using Benchmark Data of 1/16th Scaled VHTR Upper Plenum and Development of Wall Heat-Transfer Correlation For Laminar Flow

With support from the U.S. Department of Energy-Office of Nuclear Energy’s (DOE-NE’s) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, an effort has been pursued to support high-temperature gas-cooled reactor (HTGR) technology development and its modeling and simulation needs. There is a particular need for advanced modeling and simulation tools to predict thermal-fluid behavior in the nuclear reactor primary system, especially in the core and the lower and upper plena, during safety-related transients. In this report, two main such activities are presented relevant to the HTGRs: (1) three-dimensional (3D) computational fluid dynamics (CFD) validation using benchmark data from the upper plenum of Texas A&M University’s 1/16th scaled very-high-temperature gas-cooled reactor (VHTR), and (2) development of wall heat-transfer correlation for laminar flow in a wall-heated pipe. The CFD tool validation exercises can be helpful to choose the models and CFD tools to simulate and design specific components of the HTRGs such as upper plenum where jet mixing is a complex phenomenon. In a loss of forced circulation event, the laminar flow can be observed during the development of natural circulation flow. This work includes the development and validation of heat transfer correlations for laminar flow using the Nek5000 CFD code due to limited available experimental data for laminar flow conditions to guide low-order models (1D). In this report, the flow characteristics of a single isothermal jet discharging into the upper plenum was investigated using the Nek5000 Large-Eddy Simulation (LES) CFD tool. Several numerical simulations were performed for various jet-discharged Reynolds numbers ranging from 3,413 to 12,819. A grid-independent study was performed. The numerical results of mean velocity, root-mean-square fluctuating velocity, and Reynolds stress were compared against the benchmark data. Good agreement was obtained between simulated and measured data for axial mean velocities, except near the upper plenum hemisphere. The maximum predicted errors for axial mean velocities at various normalized coolant channel diameter heights of 1, 5, and 10 are 1.56%, 1.88%, and 3.82%, respectively. In addition, the predicted root-mean-square fluctuating velocity and Reynolds stress are qualitatively in agreement with the experimental data. The Nek5000 code was used to develop wall-heat transfer correlation for laminar flow in a cylindrical tube. Several simulations were performed for various Reynolds flow and wall-heat fluxes. A new heat transfer correlation was developed using data from Nek5000 simulation results and regression functions in Matlab. The developed heat transfer correlation is valid for various Reynolds flows from 200 to 2000. The predicted R² value for model fit was 0.875, which ensures that 87.5% of the model data lies on the Nek5000 data. Moreover, a machine learning (ML) tool was used to train and test the Nek5000 data. A good fit of the ML-based model was observed with the test data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1968

High performance structures

Materials selection, structural geometry, proof testing and statistical screening, prestressing, and system energy as tools for designing optimum trusses and other high performance structures

Barnett, R. L.↗

NASA NTRS2012

Flying Schedule-Matching Descents to Explore Flight Crews' Perceptions of Their Load and Task Feasibility

Multiple studies have investigated the development and use of ground-based (controller) tools to manage and schedule traffic in future terminal airspace. No studies have investigated the impacts that such tools (and concepts) could have on the flight-deck. To begin to redress the balance, an exploratory study investigated the procedures and actions of ten Boeing-747-400 crews as they flew eight continuous descent approaches in the Los Angeles terminal airspace, with the descents being controlled using speed alone. Although the study was exploratory in nature, four variables were manipulated: speed changes, route constraints, clearance phraseology, and winds. Despite flying the same scenarios with the same events and timing, there was at least a 50 second difference in the time it took crews to fly the approaches. This variation is the product of a number of factors but highlights potential difficulties for scheduling tools that would have to accommodate this amount of natural variation in descent times. The primary focus of this paper is the potential impact of ground scheduling tools on the flight crews performance and procedures. Crews reported "moderate to low" workload, on average; however, short periods of intense and high workload were observed. The non-flying pilot often reported a higher level of workload than the flying-pilot, which may be due to their increased interaction with the Flight Management Computer, when using the aircraft automation to assist with managing the descent clearances. It is concluded that ground-side tools and automation may have a larger impact on the current-day flight-deck than was assumed and that studies investigating this impact should continue in parallel with controller support tool development.

Martin, Lynne Hazel↗

DOE OSTI2018

Prioritizing Nuclear Data Needs Using Uncertainty Analysis

Nuclear security modeling applications can often depend on very different types of lower fidelity data with significant gaps and inconsistencies. Analyzing the impact of these uncertainties on specific nuclear materials, configurations, and detection technologies provides valuable insight when determining where data improvements are needed the most. This paper describes the development and application of emerging uncertainty analysis tools that can be used to perform nuclear data uncertainty analysis and to identify and rank the impacts of individual nuclear data on national security applications. These tools constitute the framework of a comprehensive data uncertainty analysis capability that can provide improved quantitative and objective information on nuclear data needs. This information can be used to augment subject matter expert judgement. This cross-cutting research and development (R&D) capability can be applied to identify gaps and weaknesses in nuclear data to help prioritize future data investments. This in turn can help maximize benefits for specific agency missions. Lessons learned from the analysis of an illustrative example problem involving the measurement of plutonium in a neutron multiplicity counter are described herein, and areas for further methods and nuclear data uncertainty data development are provided.

Wieselquist, William↗

DOE OSTI2020

Analysis of Fault Data Collected from Automated Fault Detection and Diagnostic Products for Packaged Rooftop Units

Rooftop units (RTUs) and other packaged systems are very common in commercial buildings in the U.S., and they often have minimal controls and poor performance. Automated fault detection and diagnostics (AFDD) is a powerful tool that can continuously monitor operating equipment, detect abnormal performance, diagnose problems, and report findings to building operators. AFDD technologies for RTUs have been under development for many years and have recently begun to enter the market in a significant way. There are several AFDD systems available for RTUs that feature a wide range of designs, capabilities, and reporting. Unfortunately, there is little consistency among the AFDD applications and little understanding of the performance and value of these systems. This study presents analysis of AFDD data provided by four companies from over 28,000 RTUs, five building types, and multiple climate zones. The objectives of this investigation were to gain a better understanding of how RTU AFDD systems operate, the types and frequencies of faults identified, and how building operators interact with these systems. The monitoring of a variety of RTUs provides insights into the AFDD monitoring inputs, faults, and diagnostics from which these tools are capable of informing building owners about the status of their HVAC systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Analysis of Fault Data Collected from Automated Fault Detection and Diagnostic Products for Packaged Rooftop Units

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Grain boundary phases in bcc metals

We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum. While grain boundary structures created by the γ-surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of a high-angle symmetric tilt and twist boundaries in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use molecular dynamics (MD) simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different grain boundary phases. The new ground state is confirmed by first-principles calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2011

Integration and Cooperation in the Next Golden Age of Human Space Flight Data Repositories: Tools for Retrospective Analysis and Future Planning

As NASA transitions from the Space Shuttle era into the next phase of space exploration, the need to ensure the capture, analysis, and application of its research and medical data is of greater urgency than at any other previous time. In this era of limited resources and challenging schedules, the Human Research Program (HRP) based at NASA s Johnson Space Center (JSC) recognizes the need to extract the greatest possible amount of information from the data already captured, as well as focus current and future research funding on addressing the HRP goal to provide human health and performance countermeasures, knowledge, technologies, and tools to enable safe, reliable, and productive human space exploration. To this end, the Science Management Office and the Medical Informatics and Health Care Systems Branch within the HRP and the Space Medicine Division have been working to make both research data and clinical data more accessible to the user community. The Life Sciences Data Archive (LSDA), the research repository housing data and information regarding the physiologic effects of microgravity, and the Lifetime Surveillance of Astronaut Health Repository (LSAH-R), the clinical repository housing astronaut data, have joined forces to achieve this goal. The task of both repositories is to acquire, preserve, and distribute data and information both within the NASA community and to the science community at large. This is accomplished via the LSDA s public website (http://lsda.jsc.nasa.gov), which allows access to experiment descriptions including hardware, datasets, key personnel, mission descriptions and a mechanism for researchers to request additional data, research and clinical, that is not accessible from the public website. This will result in making the work of NASA and its partners available to the wider sciences community, both domestic and international. The desired outcome is the use of these data for knowledge discovery, retrospective analysis, and planning of future research studies.

Thomas, D.↗

NASA NTRS2011

NASA Life Sciences Data Repositories: Tools for Retrospective Analysis and Future Planning

As NASA transitions from the Space Shuttle era into the next phase of space exploration, the need to ensure the capture, analysis, and application of its research and medical data is of greater urgency than at any other previous time. In this era of limited resources and challenging schedules, the Human Research Program (HRP) based at NASA s Johnson Space Center (JSC) recognizes the need to extract the greatest possible amount of information from the data already captured, as well as focus current and future research funding on addressing the HRP goal to provide human health and performance countermeasures, knowledge, technologies, and tools to enable safe, reliable, and productive human space exploration. To this end, the Science Management Office and the Medical Informatics and Health Care Systems Branch within the HRP and the Space Medicine Division have been working to make both research data and clinical data more accessible to the user community. The Life Sciences Data Archive (LSDA), the research repository housing data and information regarding the physiologic effects of microgravity, and the Lifetime Surveillance of Astronaut Health (LSAH-R), the clinical repository housing astronaut data, have joined forces to achieve this goal. The task of both repositories is to acquire, preserve, and distribute data and information both within the NASA community and to the science community at large. This is accomplished via the LSDA s public website (http://lsda.jsc.nasa.gov), which allows access to experiment descriptions including hardware, datasets, key personnel, mission descriptions and a mechanism for researchers to request additional data, research and clinical, that is not accessible from the public website. This will result in making the work of NASA and its partners available to the wider sciences community, both domestic and international. The desired outcome is the use of these data for knowledge discovery, retrospective analysis, and planning of future research studies.

Thomas, D.↗

DOE OSTI2015

A gimbal platform stabilization for topographic applications

The aim of this work is the stabilization of a Gimbal platform for optical sensors acquisitions in topographic applications using mobile vehicles. The stabilization of the line of sight (LOS) consists in tracking the command velocity in presence of nonlinear noise due to the external environment. The hardware architecture is characterized by an Ardupilot platform that allows the control of both the mobile device and the Gimbal. Here we developed a new approach to stabilize the Gimbal platform, which is based on neural network. For the control system, we considered a plant that represents the transfer function of the servo system control model for an inertial stabilized Gimbal platform. The transductor used in the feed-back line control is characterized by the Rate Gyro transfer function installed onboard of Ardupilot. For the simulation and investigation of the system performance, we used the Simulink tool of Matlab. Results show that the hardware/software approach is efficient, reliable and cheap for direct photogrammetry, as well as for general purpose applications using mobile vehicles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗