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DOE OSTI2020

The LSST DESC data challenge 1: generation and analysis of synthetic images for next-generation surveys

Data Challenge 1 (DC1) is the first synthetic data set produced by the Rubin Observatory Legacy Survey of Space and Time (LSST) Dark Energy Science Collaboration (DESC). DC1 is designed to develop and validate data reduction and analysis and to study the impact of systematic effects that will affect the LSST data set. DC1 is comprised of r -band observations of 40 deg 2 to 10 yr LSST depth. In this paper, we present each stage of the simulation and analysis process: (a) generation, by synthesizing sources from cosmological N -body simulations in individual sensor-visit images with different observing conditions; (b) reduction using a development version of the LSST Science Pipelines; and (c) matching to the input cosmological catalogue for validation and testing. We verify that testable LSST requirements pass within the fidelity of DC1. We establish a selection procedure that produces a sufficiently clean extragalactic sample for clustering analyses and we discuss residual sample contamination, including contributions from inefficiency in star–galaxy separation and imperfect deblending. We compute the galaxy power spectrum on the simulated field and conclude that: (i) survey properties have an impact of 50 per cent of the statistical uncertainty for the scales and models used in DC1; (ii) a selection to eliminate artefacts in the catalogues is necessary to avoid biases in the measured clustering; and (iii) the presence of bright objects has a significant impact (2σ–6σ) in the estimated power spectra at small scales (ℓ > 1200), highlighting the impact of blending in studies at small angular scales in LSST.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

A review of transport models in charged porous electrodes

There is increased interest in many different processes based upon interactions between a charged solid surface and a liquid electrolyte. Energy storage in capacitive porous materials, ionic membranes, capacitive deionization (CDI) for water desalination, capacitive energy generation, removal of heavy ions from wastewater streams, and geophysical applications are some examples of these processes. Process development is driven by the production of porous materials with increasing surface area. Understanding of the physical phenomena occurring at the charged solid-electrolyte interface will significantly improve the design and development of more effective applied processes. The goal of this work is to critically review the current knowledge in the field. The focus is on concepts behind different models. We start by briefly presenting the classical electrical double layer (EDL) models in flat surfaces. Then, we discuss models for porous materials containing macro-, meso-, and micro-pores. Some of the current models for systems comprising two different pore sizes are also included. Finally, we discuss the concepts behind the most common models used for ionic transport and Faradaic processes in porous media. The latter models are used for simulation of electrosorption processes in porous media.

42 ENGINEERING↗

NASA NTRS1982

Second Generation Crop Yield Models Review

Second generation yield models, including crop growth simulation models and plant process models, may be suitable for large area crop yield forecasting in the yield model development project. Subjective and objective criteria for model selection are defined and models which might be selected are reviewed. Models may be selected to provide submodels as input to other models; for further development and testing; or for immediate testing as forecasting tools. A plant process model may range in complexity from several dozen submodels simulating (1) energy, carbohydrates, and minerals; (2) change in biomass of various organs; and (3) initiation and development of plant organs, to a few submodels simulating key physiological processes. The most complex models cannot be used directly in large area forecasting but may provide submodels which can be simplified for inclusion into simpler plant process models. Both published and unpublished models which may be used for development or testing are reviewed. Several other models, currently under development, may become available at a later date.

Hodges, T.↗

NASA NTRS1991

Preliminary navigation accuracy analysis for the TDRSS Onboard Navigation System (TONS) experiment on EP/EUVE

A Tracking and Data Relay Satellite System (TDRSS) Onboard Navigation System (TONS) is currently being developed by NASA to provide a high accuracy autonomous navigation capability for users of TDRSS and its successor, the Advanced TDRSS (ATDRSS). The fully autonomous user onboard navigation system will support orbit determination, time determination, and frequency determination, based on observation of a continuously available, unscheduled navigation beacon signal. A TONS experiment will be performed in conjunction with the Explorer Platform (EP) Extreme Ultraviolet Explorer (EUVE) mission to flight quality TONS Block 1. An overview is presented of TONS and a preliminary analysis of the navigation accuracy anticipated for the TONS experiment. Descriptions of the TONS experiment and the associated navigation objectives, as well as a description of the onboard navigation algorithms, are provided. The accuracy of the selected algorithms is evaluated based on the processing of realistic simulated TDRSS one way forward link Doppler measurements. The analysis process is discussed and the associated navigation accuracy results are presented.

Gramling, C. J.↗

NASA NTRS1991

A study of ignition and simulation circuits for arcjet thrusters, part 1

A 1 kW electronic load was programmed to simulate the nonlinear i-v (volt-ampere) characteristics of an arcjet, both ignited and unignited. The simulator was tested and found to closely resemble an arcjet both for large transients and small perturbances up to about 40 kHz. No attempt was made to simulate the ignition process itself. The dynamic behavior of the arcjet (and the simulator) was shown to differ significantly from that of a resistor bank. Previous research led to the design and construction of a 1 kW arcjet power supply. A high voltage ignition circuit was added to this hardware, and tests on a 1 kW arcjet were performed at NASA-Lewis. All tests were successful and no ignition failures were observed. Circuit documentation and test results are included.

Stuart, Thomas A.↗

DOE OSTI2018

An Interactive Visualization Tool for Large-Scale Building Stock Modeling

Recent advancements in data science and high-performance computing are making it easier to run millions of building simulations, but meaningful visualization of such large datasets remains a challenge. This paper presents a new tool developed to view the results of large-scale OpenStudio simulations of national, regional, or local building stocks. The tool processes millions of simulations to calculate measure savings, utility bills, carbon emissions, primary energy, and cost-effectiveness metrics at a high geographic resolution. Interactive visualizations of the building characteristics, consumption, and measure savings data include proportional symbol maps and histogram plots and can be filtered by any building characteristic.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

An Interactive Visualization Tool for Large-Scale Building Stock Modeling: Preprint

big data↗

DOE OSTI2025

Unraveling Hydrogen Induced Geochemical Reaction Mechanisms through Coupled Geochemical Modeling and Machine Learning

Underground hydrogen storage (UHS) provides a promising large-scale, long-term energy storage solution. A reasonable recovery of stored hydrogen is critical for a successful storage scheme. However, in subsurface reservoirs hydrogen is subject to active geochemical reactions that might result in hydrogen loss. In this study, we implemented a geochemical modeling approach coupled with an unsupervised machine learning technique called non-negative matrix factorization (NMF) to unravel the complex brine-rock-H 2 geochemical processes responsible for hydrogen losses, with particular focus on sulfate reduction reactions. NMF is applied to modeled mineral evolution and fluid component profiles to retrieve profiles that can be interpreted to more easily assess competing processes. NMF decouples simulated competing equilibrium reactions. This facilitates separation of overlapping reaction profiles from redox processes, dissolution fronts, and secondary precipitation while considering the effects of simulation parameters such as salinity, temperature, and total H 2 pressure. NMF successfully discriminates these competing effects in nonlinear ways, allowing robust interpretation. In addition, NMF reveals subtle coupled mineral associations and reaction fronts that are invisible to conventional model analysis. This integrated approach strengthens the conceptual understanding of complex nonlinear hydrogen-brine-rock interactions and advances geochemical research on UHS systems to resolve complexities in modeled geochemical systems without the need for direct experiments or prior knowledge. Furthermore, this study highlights the efficacy of combining geochemical modeling with machine learning techniques to enhance the interpretability of the intricate geochemical simulation output through deciphering the overlapping reaction path that cannot be achieved only using conventional analysis of geochemical models alone.

08 HYDROGEN↗

NASA NTRS2002

Simulation of High-Latitude Hydrological Processes in the Torne-Kalix Basin: PILPS Phase 2(e): Equivalent Model Representation and Sensitivity Experiments - 3

The Project for Intercomparison of Land Surface Parameterization Schemes (PILPS) Phase 2(e) showed that in cold regions the annual runoff production in Land Surface Schemes (LSSs) is closely related to the maximum snow accumulation, which in turn is controlled in large part by winter sublimation. To help further explain the relationship between snow cover, turbulent exchanges and runoff production, a simple equivalent model-(SEM) was devised to reproduce the seasonal and annual fluxes simulated by 13 LSSs that participated in PILPS Phase 2(e). The design of the SEM relates the annual partitioning of precipitation and energy in the LSSs to three primary parameters: snow albedo, effective aerodynamic resistance and evaporation efficiency. Isolation of each of the parameters showed that the annual runoff production was most sensitive to the aerodynamic resistance. The SEM was somewhat successful in reproducing the observed LSS response to a decrease in shortwave radiation and changes in wind speed forcings. SEM parameters derived from the reduced shortwave forcings suggested that increased winter stability suppressed turbulent heat fluxes over snow. Because winter sensible heat fluxes were largely negative, reductions in winter shortwave radiation imply an increase in annual average sensible heat.

Bowling, Laura C.↗

NASA NTRS1992

Simulating Welding-Robot Trajectories For Previewing

New method devised for generating welding-tool paths; parts of off-line-programmed test trajectories of computer-controlled welding robot. Reduces time necessary to set up simulation of welding process and eliminates some errors by reducing amount of repetition. Provides visual feedback similar to graphical simulation used in off-line-programming process after development of model.

Levitt, Maureen L.↗

DOE OSTI2022

Vitrification of Hanford Tank 241-AP-101 Waste and Simulant

Hanford tank 241-AP-101 (referred to herein as AP-101) is the second Hanford radioactive tank waste planned to be processed and vitrified. A simulant version of AP 101 waste was formulated from the best-basis inventory (BBI) for the Hanford Tank 241-AP-101 liquid with an assumed target dilution of the waste from the BBI sodium molarity of 8.61 M to the desired 5.5 M Na. After the addition of glass-forming chemicals (GFCs), the simulant melter feed was processed in a non-radioactive, continuous laboratory-scale melter (CLSM) system. The AP-101 simulant melter feed was charged into the CLSM for 6.11 h of processing, which produced 6.55 kg of glass, for an average glass production rate of 2275 kg m 2 d -1 . Since there were no processing issues with the AP-101 simulant melter feed, AP-101 melter feed made with actual waste was then processed in a CLSM system built into a contamination area in a radioactive environment. The melting behavior characteristics appeared similar for both the simulant and waste melter feeds. The AP-101 waste melter feed was charged into the CLSM for 12.14 h of processing, which produced 8.75 kg of glass, for an average glass production rate of 1530 kg m 2 d -1 . During the AP-101 waste melter feed charging, the pump used to move the feed reached a maximum and it is believed that if the pump had a greater capacity, a greater average glass production rate could have been achieved. A constituent of interest present in low quantities in the AP-101 waste is 99 Tc or its non-radioactive surrogate, Re, added to the AP-101 simulant. Analysis for the quantities of 99 Tc and Re in the AP-101 glass product resulted in an average single-pass retention from the melter feed during relative chemical steady state of 55 ± 2 % for 99 Tc and 45 ± 2 % for Re. Compared to the processing of other melter feeds, the retention of 99 Tc in the AP-101 glass was greater than in both AP-107 and AP-105 glass, while the retention of Re in the AP-101 was less than in the AP-107 glass, but greater than in the AP-105 glass. A spike of I was added into the AP-101 melter feed that could be detected above the analysis detection limits. However, the iodine was only detectable above the ~6 ppm limit in one glass pour: the pour immediately following the burn off of the cold cap, where the I level reached ~30 ppm. This event was significant because the glass was poured immediately after burn off and thus it is presumed that the iodine had yet to volatilize from the glass melt while idling. It is recommended to perform future tests with I spikes at greater levels so that it can be detected in additional glass pours to determine if the expected 50 % retention of I used in the Kim et al. glass models can be confirmed. Offgas liquid samples were analyzed for acetonitrile, which was present at greater concentrations in CLSM liquids than in other scaled melter systems. This result was expected based on unique conditions with the CLSM system including a small plenum space leading to low residence time for offgas and the rapidity of offgas cooling upon exiting the CLSM vessel due to the location and environment. About 90 % of the total acetonitrile captured during both the AP-101 simulant and waste CLSM runs was found in the offgas condensate and demister liquids, thus it is recommended that only those liquids be sent for analysis if future testing to study the presence of acetonitrile in offgas products is desired.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1973

An empirical analysis of the distribution of overshoots in a stationary Gaussian stochastic process

The frequency distribution of overshoots in a stationary Gaussian stochastic process is analyzed. The primary processes involved in this analysis are computer simulation and statistical estimation. Computer simulation is used to simulate stationary Gaussian stochastic processes that have selected autocorrelation functions. An analysis of the simulation results reveals a frequency distribution for overshoots with a functional dependence on the mean and variance of the process. Statistical estimation is then used to estimate the mean and variance of a process. It is shown that for an autocorrelation function, the mean and the variance for the number of overshoots, a frequency distribution for overshoots can be estimated.

Carter, M. C.↗

NASA NTRS1990

A Petri-net coordination model for an intelligent mobile robot

The authors present a Petri net model of the coordination level of an intelligent mobile robot system (IMRS). The purpose of this model is to specify the integration of the individual efforts on path planning, supervisory motion control, and vision systems that are necessary for the autonomous operation of the mobile robot in a structured dynamic environment. This is achieved by analytically modeling the various units of the system as Petri net transducers and explicitly representing the task precedence and information dependence among them. The model can also be used to simulate the task processing and to evaluate the efficiency of operations and the responsibility of decisions in the coordination level of the IMRS. Some simulation results on the task processing and learning are presented.

Wang, F.-Y.↗

DOE OSTI2024

Tutorial: The equations of electron emission and their evaluation

Electron emission and transport through and over potential barriers is an essential process requiring modeling and simulation to meet the design needs and characterization of an exceedingly broad range of technologically important devices and processes. The simulation and description of thermal, field, and photoemission, and the related concerns of space–charge affected electron flow, often make use of specialized formulations developed in the early days of quantum mechanics. Advancements in the utilization of electron sources and particularly the simulation of devices and applications using advanced particle-in-cell and trajectory methods for beam optics codes create a strong need for a pedagogical account of the emission models to ensure correct numerical evaluation of their equations. This Tutorial starts from simple phenomenological accounts and progressively builds to comprehensive models emphasizing straightforward and often rapid calculation. It recommends formulations to supplant the canonical Richardson–Laue–Dushman (thermal), Fowler–Nordheim (field), Fowler–DuBridge (photo), and Baroody (secondary) equations and provides a useful formulation of space–charge affected flow commonly described by the Child–Langmuir relation that takes into account cathode dependence on surface field.

Physics↗

DOE OSTI2018

ATDM/ECP Milestone Memo WBS 2.3.4.04 / SNL ATDM Data and Visualization Projects STDV04-21 - [MS1/YR2] Q3: Prototype Catalyst/ParaView in-situ viz for unsteady RV flow on ATS-1

ParaView Catalyst is an API for accessing the scalable visualization infrastructure of ParaView in an in-situ context. In-situ visualization allows simulation codes to access data post-processing operations while the simulation is running. In-situ techniques can reduce data post-processing time, allow computational steering, and increase the resolution and frequency of data output. For a simulation code to use ParaView Catalyst, adapter code needs to be created that interfaces the simulations data structures to ParaView/VTK data structures. Under ATDM, Catalyst is to be integrated with SPARC, a code used for simulation of unsteady reentry vehicle flow.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Comparing emulation methods for a high‐resolution storm surge model

Abstract Realistic simulations of complex systems are fundamental for climate and environmental studies. Large computer systems are often not sufficient to run sophisticated computational models for large numbers of different input settings. Statistical surrogate models, or emulators, are key tools enabling fast exploration of the simulator input space. Gaussian processes have become standard for computer simulator emulation. However, they require careful implementation to scale appropriately, motivating alternative methods more recently introduced. We present a comparison study of surrogates of the Sea, Lake, and Overland Surges from Hurricanes (SLOSH) simulator—the simulator of choice for government agencies—using four emulation approaches: BASS; BART; SEPIA; and RobustGaSP. SEPIA and RobustGaSP use Gaussian processes, BASS implements adaptive splines, and BART is based on ensembles of regression trees. We describe the four models and compare them in terms of computation time and predictive metrics. These surrogates use proven and distinct methodologies, are available through accessible software, and quantify prediction uncertainty. Our data cover millions of response values. We find that SEPIA and RobustGaSP provide exceptional predictive power, but cannot scale to emulate experiments as large as the one considered in this paper as effectively as BASS and BART.

Hutchings, Grant↗

NASA NTRS2013

NASA Handbook for Models and Simulations: An Implementation Guide for NASA-STD-7009

The purpose of this Handbook is to provide technical information, clarification, examples, processes, and techniques to help institute good modeling and simulation practices in the National Aeronautics and Space Administration (NASA). As a companion guide to NASA-STD- 7009, Standard for Models and Simulations, this Handbook provides a broader scope of information than may be included in a Standard and promotes good practices in the production, use, and consumption of NASA modeling and simulation products. NASA-STD-7009 specifies what a modeling and simulation activity shall or should do (in the requirements) but does not prescribe how the requirements are to be met, which varies with the specific engineering discipline, or who is responsible for complying with the requirements, which depends on the size and type of project. A guidance document, which is not constrained by the requirements of a Standard, is better suited to address these additional aspects and provide necessary clarification. This Handbook stems from the Space Shuttle Columbia Accident Investigation (2003), which called for Agency-wide improvements in the "development, documentation, and operation of models and simulations"' that subsequently elicited additional guidance from the NASA Office of the Chief Engineer to include "a standard method to assess the credibility of the models and simulations."2 General methods applicable across the broad spectrum of model and simulation (M&S) disciplines were sought to help guide the modeling and simulation processes within NASA and to provide for consistent reporting ofM&S activities and analysis results. From this, the standardized process for the M&S activity was developed. The major contents of this Handbook are the implementation details of the general M&S requirements ofNASA-STD-7009, including explanations, examples, and suggestions for improving the credibility assessment of an M&S-based analysis.

Steele, Martin J.↗

DOE OSTI2023

Reinforcement Learning-Guided Long-Timescale Simulation of Hydrogen Transport in Metals

Diffusion in alloys is an important class of atomic processes. However, atomistic simulations of diffusion in chemically complex solids are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of experimental interest. In this work, long-timescale simulation methods are developed using reinforcement learning (RL) that extends simulation capability to match the duration of experimental interest. Two special limits, RL transition kinetics simulator (TKS) and RL low-energy states sampler (LSS), are implemented and explained in detail, while the meaning of general RL are also discussed. As a testbed, hydrogen diffusivity is computed using RL TKS in pure metals and a medium entropy alloy, CrCoNi, and compared with experiments. The algorithm can produce counter-intuitive hydrogen-vacancy cooperative motion. We also demonstrate that RL LSS can accelerate the sampling of low-energy configurations compared to the Metropolis–Hastings algorithm, using hydrogen migration to copper (111) surface as an example.

36 MATERIALS SCIENCE↗