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DOE OSTI2022

GDSA Framework Development and Process Model Integration FY2022

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is disposal system modeling (Sassani et al. 2021). The SFWST Geologic Disposal Safety Assessment (GDSA) work package is charged with developing a disposal system modeling and analysis capability for evaluating generic disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2022 advances of the Geologic Disposal Safety Assessment (GDSA) performance assessment (PA) development groups of the SFWST Campaign. The common mission of these groups is to develop a geologic disposal system modeling capability for nuclear waste that can be used to assess probabilistically the performance of generic disposal options and generic sites. The modeling capability under development is called GDSA Framework (pa.sandia.gov). GDSA Framework is a coordinated set of codes and databases designed for probabilistically simulating the release and transport of disposed radionuclides from a repository to the biosphere for post-closure performance assessment. Primary components of GDSA Framework include PFLOTRAN to simulate the major features, events, and processes (FEPs) over time, Dakota to propagate uncertainty and analyze sensitivities, meshing codes to define the domain, and various other software for rendering properties, processing data, and visualizing results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Comparison of zirconium redistribution in BISON EBR-II models using FIPD and IMIS databases with experimental Post Irradiation Examination

The BISON code framework is utilized to model and analyze zirconium redistribution within UPuZr metallic fuels. The simulation results are compared against past experimental metallography data to validate the BISON code models. Various BISON models are implemented and compared to properly reflect the Zr present in past data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

CALPHAD Uncertainty Quantification and TDBX

CALPHAD uncertainty quantification (UQ) is the foundation of materials design with quantified confidence. We report a framework and software packages to enable CALPHAD UQ assessment and calculation using commercial CALPHAD software (Thermo-Calc). This Bayesian inference framework is coupled with a Markov chain Monte Carlo algorithm to establish uncertainty traces with a given thermodynamic database file (TDB) and corresponding experimental data points. This general framework is demonstrated with the Ni–Cr binary system. The algorithm is firstly validated on synthetic data with known ground truth. Then it is applied to real experimental data to generate posterior traces. We develop a file format named TDBX, which provides a single source of truth by combining the original TDB content and the traces for each assessed Gibbs energy parameter. CALPHAD UQ calculations are performed based on the TDBX file, from which uncertainties for phase boundaries, enthalpy curves, and solidification range are collected as examples of basic design parameters. This TDBX file with corresponding scripts are made open-source. Finally, the combination of CALPHAD UQ assessments and calculations connected by TDBX supports uncertainty-assisted modeling, enabling the integrated application of modern design with uncertainty methodologies to computational materials design.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Integrated deep learning framework for unstable event identification and disruption prediction of tokamak plasmas

Abstract The ability to identify underlying disruption precursors is key to disruption avoidance. In this paper, we present an integrated deep learning (DL) based model that combines disruption prediction with the identification of several disruption precursors like rotating modes, locked modes, H-to-L back transitions and radiative collapses. The first part of our study demonstrates that the DL-based unstable event identifier trained on 160 manually labeled DIII-D shots can achieve, on average, 84% event identification rate of various frequent unstable events (like H-L back transition, locked mode, radiative collapse, rotating MHD mode, large sawtooth crash), and the trained identifier can be adapted to label unseen discharges, thus expanding the original manually labeled database. Based on these results, the integrated DL-based framework is developed using a combined database of manually labeled and automatically labeled DIII-D data, and it shows state-of-the-art (AUC = 0.940) disruption prediction and event identification abilities on DIII-D. Through cross-machine numerical disruption prediction studies using this new integrated model and leveraging the C-Mod, DIII-D, and EAST disruption warning databases, we demonstrate the improved cross-machine disruption prediction ability and extended warning time of the new model compared with a baseline predictor. In addition, the trained integrated model shows qualitatively good cross-machine event identification ability. Given a labeled dataset, the strategy presented in this paper, i.e. one that combines a disruption predictor with an event identifier module, can be applied to upgrade any neural network based disruption predictor. The results presented here inform possible development strategies of machine learning based disruption avoidance algorithms for future tokamaks and highlight the importance of building comprehensive databases with unstable event information on current machines.

plasma instabilities↗

DOE OSTI2022

Standardized multi-omics of Earth’s microbiomes reveals microbial and metabolite diversity

Despite advances in sequencing, lack of standardization makes comparisons across studies challenging and hampers insights into the structure and function of microbial communities across multiple habitats on a planetary scale. Here we present a multi-omics analysis of a diverse set of 880 microbial community samples collected for the Earth Microbiome Project. We include amplicon (16S, 18S, ITS) and shotgun metagenomic sequence data, and untargeted metabolomics data (liquid chromatography-tandem mass spectrometry and gas chromatography mass spectrometry). We used standardized protocols and analytical methods to characterize microbial communities, focusing on relationships and co-occurrences of microbially related metabolites and microbial taxa across environments, thus allowing us to explore diversity at extraordinary scale. In addition to a reference database for metagenomic and metabolomic data, we provide a framework for incorporating additional studies, enabling the expansion of existing knowledge in the form of an evolving community resource. We demonstrate the utility of this database by testing the hypothesis that every microbe and metabolite is everywhere but the environment selects. Our results show that metabolite diversity exhibits turnover and nestedness related to both microbial communities and the environment, whereas the relative abundances of microbially related metabolites vary and co-occur with specific microbial consortia in a habitat-specific manner. We additionally show the power of certain chemistry, in particular terpenoids, in distinguishing Earth’s environments (for example, terrestrial plant surfaces and soils, freshwater and marine animal stool), as well as that of certain microbes including Conexibacter woesei (terrestrial soils), Haloquadratum walsbyi (marine deposits) and Pantoea dispersa (terrestrial plant detritus). This Resource provides insight into the taxa and metabolites within microbial communities from diverse habitats across Earth, informing both microbial and chemical ecology, and provides a foundation and methods for multi-omics microbiome studies of hosts and the environment.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2018

Real-Time Monitoring and Prediction of Airspace Safety

The U.S. National Airspace System (NAS) has reached an extremely high level of safety in recent years. However, it will only become more difficult to maintain the current level of safety with the forecasted increase in operations, and so the FAA has been making revolutionary changes to the NAS to both expand capacity and ensure safety. Our work complements these efforts by developing a novel model-based framework for real-time monitoring and prediction of the safety of the NAS. Our framework is divided into two parts: (offline) safety analysis and modeling part, and a real-time (online) monitoring and prediction of safety. The goal of the safety analysis task is to identify hazards to flight (distilled from several national databases) and to codify these hazards within our framework such that we can monitor and predict them. From these we define safety metrics that can be monitored and predicted using dynamic models of airspace operations, aircraft, and weather, along with a rigorous, mathematical treatment of uncertainty. We demonstrate our overall approach and highlight the advantages of this approach over the current state-of-the-art through simulated scenarios.

safety metrics↗

DOE OSTI2024

Computed entropy spectra for grain boundary segregation in polycrystals

Abstract Grain boundary solute segregation influences most bulk material properties, and understanding solute thermodynamics at grain boundaries is critical for engineering them. However, the vast grain boundary space in polycrystals is challenging to evaluate due to its size, especially for the intrinsically hard-to-compute segregation excess entropy. Here data science methods are used to generate a database of site-wise grain boundary segregation entropy spectra for 155 dilute binary alloys within the harmonic approximation. The spectral framework allows scale bridging between the calculated atomistic site-wise energy-entropy spectra and macroscopic segregation entropy estimates. The results affirm that macroscopic averaging is not sufficient: a spectral treatment of grain boundary segregation is needed to accurately model bulk temperature dependence of grain boundary solute segregation. The calculated spectral entropy database and thermodynamic framework can be applied for both understanding segregation experiments and alloy design exercises, paving the way to a finite-temperature grain boundary genome.

Chemistry↗

NASA NTRSDate not supplied

A Holistic DSMC Transport Database for Re-Entry and Ablation Modeling

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity solutions of environments containing combined continuum/rarified flow. The use of DSMC, a stochastic, particle-based method, is necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally very computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the used thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. While the transport models governing CFD and DSMC simulations are starkly different, they can effectively be linked via their use of reduced Chapman-Enskog collision integrals. In CFD, these integrals are typically stored as fitted polynomial expressions and used to directly compute gas transport properties via mixing rules or the full Chapman-Enskog formulation. In DSMC, they can be used to derive the collision parameters needed for the phenomenological collision cross-section models that govern particle interactions, via a Nelder-Mead optimization scheme. The goal of this work is to provide a unified DSMC transport database encompassing the vast majority of known gas species encountered during atmospheric entry, on Earth or any other Solar body. This goal is largely possible due to recently performed ab-initio quantum chemistry calculations. Combined with other high-fidelity literature sources, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 17000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute Variable Soft Sphere (VSS) collision model parameters for DSMC, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database will be able to be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below. Equilibrium mixture transport properties for a 19-species Titan atmospheric model [4] are computed using both fitted VSS parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches is less than 5% for the entire temperature range.

M R Gosma↗

DOE OSTI2024

Database schema design: Energy Flexibility Environmental Tradeoffs Tool

The Energy Flexibility-Environment Tradeoff Toolset is designed using Streamlit framework, with Python as the programming language. Data storage is facilitated through the use of SQLite. Streamlit is an open-source Python framework for machine learning and data science teams, and SQLite is the most used database engine.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRSDate not supplied

A Machine Learning Framework for Error Compensation in Radiative Transfer Calculations

Radiative heat transfer influences the amount of heat flux transferred to the surface of the hypersonic vehicle, which is essential to evaluate the performance of thermal protection systems. The radiative heat flux is found to be computationally prohibitive while accounting for the variation in spatial, angular, and spectral domains. A new methodology has been recently developed to alleviate the cost of computation in the spectral domain by constructing flow-agnostic reduced-order models (ROMs). The developed spectral ROM databases provide grouping strategies that account for non-equilibrium absorption and emission as well as interaction between disparate species due to spectral overlap in associated radiative processes. However, the developed ROMs need to be optimized for a specific combination of interacting gas species and would need to re-calibrated in case individual species are added/omitted. In this work, we use various machine learning (ML) techniques to approximate the radiative intensities determined by a ROM optimized for a specific gas mixture. The ML model relies on the ROM databases developed for a single species which ignores any spectral overlap. Thus, radiation evaluation starts with a simple summation of radiative intensities predicted using these non-calibrated ROMs for the contributing species. The ML framework then provides a correction to account for the interplay in the frequency, i.e., emission of photons by one species and absorption by another, and yields mixture-specific radiation fields. Once trained on the individual ROM databases, the ML framework offers instantaneous corrections that serves as a time/cost effective alternative to the optimization of ROMs for a specific gas mixture. The ML framework is trained on both the high fidelity and ROM evaluated line of sight (LOS) data from Orion, Stardust, and FIRE II cases to obtain a general purpose correction model for earth re-entry scenarios when radiation contributions from both atomic nitrogen and atomic oxygen are considered. A geometric length scale parameter is used in the training process to account for errors introduced in the ROM databases as a consequence of high optical thickness. The efficacy of the ML framework is underscored through extensive analysis of train and test errors with respect to all the re-entry scenarios. The applicability of such an ML framework was further corroborated by embedding it in a state-of-the-art US3D - NERO system for determining the radiative heat flux transferred to the hypersonic vehicle surface.

Radiation↗

NASA NTRS1997

Validation of Framework Code Approach to a Life Prediction System for Fiber Reinforced Composites

The grant was conducted by the MMC Life Prediction Cooperative, an industry/government collaborative team, Ohio Aerospace Institute (OAI) acted as the prime contractor on behalf of the Cooperative for this grant effort. See Figure I for the organization and responsibilities of team members. The technical effort was conducted during the period August 7, 1995 to June 30, 1996 in cooperation with Erwin Zaretsky, the LERC Program Monitor. Phil Gravett of Pratt & Whitney was the principal technical investigator. Table I documents all meeting-related coordination memos during this period. The effort under this grant was closely coordinated with an existing USAF sponsored program focused on putting into practice a life prediction system for turbine engine components made of metal matrix composites (MMC). The overall architecture of the NMC life prediction system was defined in the USAF sponsored program (prior to this grant). The efforts of this grant were focussed on implementing and tailoring of the life prediction system, the framework code within it and the damage modules within it to meet the specific requirements of the Cooperative. T'he tailoring of the life prediction system provides the basis for pervasive and continued use of this capability by the industry/government cooperative. The outputs of this grant are: 1. Definition of the framework code to analysis modules interfaces, 2. Definition of the interface between the materials database and the finite element model, and 3. Definition of the integration of the framework code into an FEM design tool.

Gravett, Phillip↗

NASA NTRSDate not supplied

DC Modeling of 4H-SiC JFET Gate Length Reduction at 500°C

The development of robust, high-performance integrated circuits (ICs) will enable numerous potential NASA missions of current interest, including long-duration robotic missions exploring the 460 °C surface of Venus. Currently, NASA is looking towards SiC-based devices to provide such a solution. However, the current NASA silicon carbide (SiC) JFET device with a channel length of 6μm (for recently fabricated Gen. 11 ICs) limits on mission relevant circuit capabilities [1]. In this study, we combined experiments with simulations to explore two straightforward fabrication strategies to reduce the SiC JFET channel length while maintaining turn-off behavior (Fig. 1a) needed to realize 500 °C circuit operation. The first fabrication strategy uses a shallow self-align nitrogen implant (Figure 1b) along the device's top surface but not below the gate combined with a high-dose phosphorous implant directly below the source and drain contacts. For the second fabrication strategy (Figure 1c), the high-dose phosphorous implants extended from below the contacts all the way up to the gate edges. Simulations guided gate length reductions without significant degradation in the turn-off performance. In total 12 SiC JFET variants implementing using the different fabrication strategies, gate lengths, and n-channel epilayer thickness were implemented in our simulation framework implemented in COMSOL. Since the COMSOL database does not have the material properties for 4H-SiC, these parameters were taken from the literature and implemented in COMSOL. The empirical models [2] for incomplete ionization, Auger recombination, low field mobility, and Shockley-Read-Hall recombination were implemented to account for material-specific device behavior.

4H-SiC JFET↗

DOE OSTI2020

Data Qualification Framework

Proposed Data Qualification System Background Originally developed as a data qualification system for the Bioenergy Feedstock Library Provide data users a means of assessing data quality based on user driven quality metrics. Give users information regarding common data quality metrics to determine and assess the data quality. Potential Use Same type of quality assessment framework could be potentially applied to other databases and/or datasets for common assessment. Provide metric for assessment of appropriateness of data for various uses.

09 BIOMASS FUELS↗

NASA NTRS1994

Assessment of the SFC database for analysis and modeling

SFC is one of the four clusters that make up the Integrated Work Control System (IWCS), which will integrate the shuttle processing databases at Kennedy Space Center (KSC). The IWCS framework will enable communication among the four clusters and add new data collection protocols. The Shop Floor Control (SFC) module has been operational for two and a half years; however, at this stage, automatic links to the other 3 modules have not been implemented yet, except for a partial link to IOS (CASPR). SFC revolves around a DB/2 database with PFORMS acting as the database management system (DBMS). PFORMS is an off-the-shelf DB/2 application that provides a set of data entry screens and query forms. The main dynamic entity in the SFC and IOS database is a task; thus, the physical storage location and update privileges are driven by the status of the WAD. As we explored the SFC values, we realized that there was much to do before actually engaging in continuous analysis of the SFC data. Half way into this effort, it was realized that full scale analysis would have to be a future third phase of this effort. So, we concentrated on getting to know the contents of the database, and in establishing an initial set of tools to start the continuous analysis process. Specifically, we set out to: (1) provide specific procedures for statistical models, so as to enhance the TP-OAO office analysis and modeling capabilities; (2) design a data exchange interface; (3) prototype the interface to provide inputs to SCRAM; and (4) design a modeling database. These objectives were set with the expectation that, if met, they would provide former TP-OAO engineers with tools that would help them demonstrate the importance of process-based analyses. The latter, in return, will help them obtain the cooperation of various organizations in charting out their individual processes.

Centeno, Martha A.↗

NASA NTRSDate not supplied

Decision Framework for Classifying the State of Knowledge for Pharmaceutical Stability in Spaceflight

The currently approved medication formulary for exploration-class spaceflight missions presently exceeds 200pharmaceuticals. However, these medications' physical and chemical stability during long-term exposure to the spaceflight environment remains uncharacterized. A multi-disciplinary team of pharmacy and spaceflight subject matter experts (SMEs) collaborated to develop a decision framework that will prioritize medications for future stability research. This framework prioritizes the physical stability, drug quality, and safety of the active pharmaceutical ingredient of finished drug products selected for specific design reference mission (DRM) drug formularies. The United States Pharmacopeia (USP) defines drug stability as "the extent to which a drug product retains, within specified limits, and throughout its period of storage and use, the same properties and characteristics that it possessed at the time of its manufacture.1"The candidate medication is assessed by applying a sequence of drug agnostic questions to evaluate the limits of stability information pertinent to spaceflight. The answers to these questions ultimately lead to one of three characterizations: green (not prioritized for further research for this DRM), yellow (requires further literature review/additional studies), or red (not suitable for this DRM based on current knowledge). The decision framework will rely on several information resources to inform the ultimate decision, including the ExMC Pharmacy Information Database, published literature, FDA/drug manufacturer monographs, and USP. The results of this framework will be used to classify the state of knowledge for pharmaceutical stability for any specified DRM and guide future research efforts accordingly. This presentation will provide an overview of how this decision framework was developed, detail the challenges and limitations of the pathways, and discuss how researchers can apply the lessons learned from this project to future work

S Kurian↗

NASA NTRS2008

Applications of TRMM-based Multi-Satellite Precipitation Estimation for Global Runoff Simulation: Prototyping a Global Flood Monitoring System

Advances in flood monitoring/forecasting have been constrained by the difficulty in estimating rainfall continuously over space (catchment-, national-, continental-, or even global-scale areas) and flood-relevant time scale. With the recent availability of satellite rainfall estimates at fine time and space resolution, this paper describes a prototype research framework for global flood monitoring by combining real-time satellite observations with a database of global terrestrial characteristics through a hydrologically relevant modeling scheme. Four major components included in the framework are (1) real-time precipitation input from NASA TRMM-based Multi-satellite Precipitation Analysis (TMPA); (2) a central geospatial database to preprocess the land surface characteristics: water divides, slopes, soils, land use, flow directions, flow accumulation, drainage network etc.; (3) a modified distributed hydrological model to convert rainfall to runoff and route the flow through the stream network in order to predict the timing and severity of the flood wave, and (4) an open-access web interface to quickly disseminate flood alerts for potential decision-making. Retrospective simulations for 1998-2006 demonstrate that the Global Flood Monitor (GFM) system performs consistently at both station and catchment levels. The GFM website (experimental version) has been running at near real-time in an effort to offer a cost-effective solution to the ultimate challenge of building natural disaster early warning systems for the data-sparse regions of the world. The interactive GFM website shows close-up maps of the flood risks overlaid on topography/population or integrated with the Google-Earth visualization tool. One additional capability, which extends forecast lead-time by assimilating QPF into the GFM, also will be implemented in the future.

Hong, Yang↗

NASA NTRS1993

Producing approximate answers to database queries

We have designed and implemented a query processor, called APPROXIMATE, that makes approximate answers available if part of the database is unavailable or if there is not enough time to produce an exact answer. The accuracy of the approximate answers produced improves monotonically with the amount of data retrieved to produce the result. The exact answer is produced if all of the needed data are available and query processing is allowed to continue until completion. The monotone query processing algorithm of APPROXIMATE works within the standard relational algebra framework and can be implemented on a relational database system with little change to the relational architecture. We describe here the approximation semantics of APPROXIMATE that serves as the basis for meaningful approximations of both set-valued and single-valued queries. We show how APPROXIMATE is implemented to make effective use of semantic information, provided by an object-oriented view of the database, and describe the additional overhead required by APPROXIMATE.

Vrbsky, Susan V.↗

NASA NTRSDate not supplied

Particle Interaction Physics Model Formulation for Plume-Surface Interaction Erosion and Cratering

The Predictive Simulation Capability development team of the STMD Game Changing Development sponsored PSI project is implementing computational simulation capability for the efficient and accurate prediction of Plume-Surface Interaction induced surface erosion and cratering in Martian and Lunar environments. The status of the Focus Area 3 of the PSI project in the generation and efficient application of accurate soil particle composition modeling in the Gas-Granular Flow Solver (GGFS) computational framework is presented. The process of constitutive closure model database generation using DEM particle interaction modeling for capturing the effects of irregular particle shape and poly-disperse mixture distribution effects is outlined. This capability has now been ported to NASA supercomputer assets and NASA engineers successfully demonstrated technology and skillset transfer in model generation for spherical and irregularly shaped, mono-disperse and bi-disperse mixture compositions. Assessment of the computational efficiency and practicality of the academic serially executed DEM tools on NASA supercomputers identified the need to migrate to a DEM framework capable of performing parallel simulations in a simultaneous process orchestrated in an automated setup, execution, database extraction, and dataset delivery ready for application simulations. The LIGGGHTS DEM toolset has been selected as the most suitable tool to migrate the DEM simulations. Once the soil model generation process is implemented, models capturing the shape and poly-dispersity effects will be generated to perform much refined validation simulations against the experiments performed under the PSI project. The application readiness of the soil models currently operational in GGFS was presented for the example of a full scale, 3-D simulation of the plume induced erosion and crater formation of the Apollo LM at an elevation of 5m above ground in a low pressure, near vacuum background.

Peter A Liever↗