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NASA NTRS2002

Partial Validation of Multibody Program to Optimize Simulated Trajectories II (POST II) Parachute Simulation With Interacting Forces

A capability to simulate trajectories Of Multiple interacting rigid bodies has been developed. This capability uses the Program to Optimize Simulated Trajectories II (POST II). Previously, POST II had the ability to simulate multiple bodies without interacting forces. The current implementation is used for the Simulation of parachute trajectories, in which the parachute and suspended bodies can be treated as rigid bodies. An arbitrary set of connecting lines can be included in the model and are treated as massless spring-dampers. This paper discusses details of the connection line modeling and results of several test cases used to validate the capability.

Raiszadeh, Ben↗

DOE OSTI2023

A localized ensemble of approximate Gaussian processes for fast sequential emulation

More attention has been given to the computational cost associated with the fitting of an emulator. Substantially less attention is given to the computational cost of using that emulator for prediction. This is primarily because the cost of fitting an emulator is usually far greater than that of obtaining a single prediction, and predictions can often be obtained in parallel. In many settings, especially those requiring Markov Chain Monte Carlo, predictions may arrive sequentially and parallelization is not possible. In this case, using an emulator procedure which can produce accurate predictions efficiently can lead to substantial time savings in practice. In this paper, we propose a global model approximate Gaussian process framework via extension of a popular local approximate Gaussian process (laGP) framework. Our proposed emulator can be viewed as a treed Gaussian process where the leaf nodes are laGP models, and the tree structure is learned greedily as a function of the prediction stream. The suggested method (called leapGP) has interpretable tuning parameters which control the time‐memory trade‐off. One reasonable choice of settings leads to an emulator with a training cost and makes predictions rapidly with an asymptotic amortized cost of .

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Benchmark of the Kilowatt Reactor Using Stirling TechnologY (KRUSTY) Component Critical Configurations

Kilowatt Reactor Using Stirling TechnologY (KRUSTY) was a prototype for the U.S. National Aeronautics and Space Administration’s Kilopower Program. KRUSTY has a highly enriched uranium–molybdenum alloy (with 7.65 wt% molybdenum) annular core reflected by beryllium oxide with an outer stainless steel shield. Five configurations from the experimental campaign were chosen to be evaluated as benchmark cases. Uncertainties were evaluated in five categories: (1) criticality measurement, (2) mass and density, (3) dimensions, (4) material compositions, and (5) positioning. The largest contribution to the overall uncertainty in each case was from the radial alignment of the movable platen. A simplified model was created to increase computational efficiency, and an average bias of –16 pcm was calculated due to the simplifications. Sample calculations were completed for each case using MCNP6.2, COG, and MC21, all with ENDF/B-VIII.0 nuclear data. For MCNP6.2, the average difference (absolute value) between the calculated and experimental $k_{eff}$ for the five configurations was 14 pcm for both the detailed and the simplified models. The $k_{eff}$ results from all three codes are within 1σ of the benchmark values. KRUSTY’s value as a benchmark is due to its sensitivity to beryllium and molybdenum. For beryllium, KRUSTY adds an 18th benchmark with a total cross-section sensitivity greater than 0.05%/%/(unit lethargy). For molybdenum, KRUSTY adds a 9th benchmark with a total cross-section sensitivity greater than 0.004%/%/(unit lethargy).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Data-driven Distributed Learning of Multi-agent Systems: A Koopman Operator Approach

Koopman operator theory provides a model-free technique for studying nonlinear dynamical systems purely from data. Since the Koopman operator is infinite-dimensional, researchers have developed several methods that provide a finite-dimensional approximation of the Koopman operator so that it can be applied for practical use cases. One common thing with most of the methods is that their solutions are obtained by solving a centralized minimization problem. In this work, we treat the dynamical system to be a multi-agent system and propose an algorithm to compute the finite-dimensional approximation of the Koopman operator in a distributed manner using the knowledge of the topology of the underlying multi-agent system. The proposed distributed approach is shown to be equivalent to the centralized learning problem and results in a sparse Koopman whose block structure mimics the Laplacian of the multi-agent system. Extensive simulation studies illustrate the proposed framework on the network of oscillators and the IEEE 68 bus system.

Nandanoori, Sai Pushpak↗

DOE OSTI2022

Adoption Pathways for DC Power Distribution in Buildings

Driven by the proliferation of DC energy sources and DC end-use devices (e.g., photovoltaics, battery storage, solid-state lighting, and consumer electronics), DC power distribution in buildings has recently emerged as a path to improved efficiency, resilience, and cost savings in the transitioning building sector. Despite these important benefits, there are several technological and market barriers impeding the development of DC distribution, which have kept this technology at the demonstration phase. This paper identifies specific end-use cases for which DC distribution in buildings is viable today. We evaluate their technology and market readiness, as well as their efficiency, cost, and resiliency benefits while addressing implementation barriers. The paper starts with a technology review, followed by a comprehensive market assessment, in which we analyze DC distribution field deployments and their end-use characteristics. We also conduct a survey of DC power and building professionals through on-site visits and phone interviews and summarize lessons learned and recommendations. In addition, the paper includes a novel efficiency analysis, in which we quantify energy savings from DC distribution for different end-use categories. Based on our findings, we present specific adoption pathways for DC in buildings that can be implemented today, and for each pathway we identify challenges and offer recommendations for the research and building community.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1986

Mathematical model for the Bridgman-Stockbarger crystal growing system

In a major technical breakthrough, a computer model for Bridgman-Stockbarger crystal growth was developed. The model includes melt convection, solute effects, thermal conduction in the ampule, melt, and crystal, and the determination of the curved moving crystal-melt interface. The key to the numerical method is the use of a nonuniform computational mesh which moves with the interface, so that the interface is a mesh surface. In addition, implicit methods are used for advection and diffusion of heat, concentration, and vorticity, for interface movement, and for internal gracity waves. This allows large time-steps without loss of stability or accuracy. Numerical results are presented for the interface shape, temperature distribution, and concentration distribution, in steady-state crystl growth. Solutions are presented for two test cases using water, with two different salts in solution. The two diffusivities differ by a factor of ten, and the concentrations differ by a factor of twenty.

Roberts, G. O.↗

DOE OSTI2020

Third-party transfers in WLCG using HTTP

Since its earliest days, the Worldwide LHC Computational Grid (WLCG) has relied on GridFTP to transfer data between sites. The announcement that Globus is dropping support of its open source Globus Toolkit (GT), which forms the basis for several FTP client and servers, has created an opportunity to reevaluate the use of FTP. HTTP-TPC, an extension to HTTP compatible with WebDAV, has arisen as a strong contender for an alternative approach.In this paper, we describe the HTTP-TPC protocol itself, along with the current status of its support in different implementations, and the interoperability testing done within the WLCG DOMA working group’s TPC activity. This protocol also provides the first real use-case for token-based authorisation for this community. We will demonstrate the benefits of such authorisation by showing how it allows HTTP-TPC to support new technologies (such as OAuth, OpenID Connect, Macaroons and SciTokens) without changing the protocol. We will also discuss the next steps for HTTP-TPC and the plans to use the protocol for WLCG transfers.

Bockelman, Brian↗

DOE OSTI2024

Modeling of the metal–insulator transition temperature in alio-valently doped VO 2 through symbolic regression

The correlated semiconductor vanadium dioxide (VO 2 ) exhibits an insulator–metal transition (IMT) near room temperature, which is of interest in various device applications. Precise IMT temperature control is crucial to determine the use cases across technologies such as thermochromic windows, actuators for robots or neuronal oscillators. Doping the cation or anion sites can modulate the IMT by several tens of degrees and control hysteresis. However, modeling the effects of control parameters (e.g., doping concentration, type of dopants) is challenging due to complex experimental procedures and limited data, hindering the use of traditional data-driven machine learning approaches. Symbolic regression (SR) can bridge this gap by identifying nonlinear expressions connecting key input parameters to target properties, even with small data sets. In this work, we develop SR models to capture the IMT trends in VO 2 influenced by different dopant parameters. Using experimental data from the literature, our study reveals a dual nature of the IMT temperature with varying tungsten (W) doping concentrations. The symbolic model captures data trends and accounts for experimental variability, providing a complementary approach to first-principles calculations. Our feature-driven analysis across a broader class of dopants informs selectivity and provides qualitative insights into tuning phase transition properties valuable for neuromorphic computing and thermochromic windows.

36 MATERIALS SCIENCE↗

NASA NTRS1993

NASA's Advanced solid rocket motor

The Advanced Solid Rocket Motor (ASRM) will not only bring increased safety, reliability and performance for the Space Shuttle Booster, it will enhance overall Shuttle safety by effectively eliminating 174 failure points in the Space Shuttle Main Engine throttling system and by reducing the exposure time to aborts due to main engine loss or shutdown. In some missions, the vulnerability time to Return-to-Launch Site aborts is halved. The ASRM uses case joints which will close or remain static under the effects of motor ignition and pressurization. The case itself is constructed of the weldable steel alloy HP 9-4-0.30, having very high strength and with superior fracture toughness and stress corrosion resistance. The internal insulation is strip-wound and is free of asbestos. The nozzle employs light weight ablative parts and is some 5,000 pounds lighter than the Shuttle motor used to date. The payload performance of the ASRM-powered Shuttle is 12,000 pounds higher than that provided by the present motor. This is of particular benefit for payloads delivered to higher inclinations and/or altitudes. The ASRM facility uses state-of-the-art manufacturing techniques, including continuous propellant mixing and direct casting.

Mitchell, Royce E.↗

NASA NTRS2020

LaRC SmartLab Apps For Instrument Control and Data Processing: Laboratory Environment Monitor

The LaRC SmartLab applications are a series of software tools to greatly enhance researcher efficiency by streamlining and automating workflows. Python scripts and applications are increasingly being used in scientific workflows, including for instrument control and data processing. Interactive Python scripting environments such as JupyterLab provide powerful tools for using Python. In some use cases, the development of standalone applications with dedicated graphical user interfaces can enhance the utility of the code and open it up to more users, including non-programmers. Here, we describe a Python based application for communicating with, and displaying data from, iTHX Temperature, Humidity, and Dew Point probes. We discuss the set up and use of the application as well as its implementation. We also highlight the use of Simulated probes to enable users and developers to familiarize with or debug the application, even when they do not have access to the physical hardware in the laboratory.

LaRC SmartLab↗

DOE OSTI2020

Irradiation enhanced diffusion and diffusional creep in U₃Si₂

U₃Si₂ is a candidate as an advanced fuel for light water reactors (LWRs). Compared to UO₂, there are significant data gaps for the thermophysical and thermomechanical properties of U₃Si₂. Atomic scale simulations can help fill in those gaps, while also providing a more mechanistic understanding of the material properties. Creep is an important property for fuel performance as it influences the pellet-cladding gap, which in turn affects the temperature of the fuel (a key parameter in many other aspects of fuel behavior). In this work, we employed a DFT-informed cluster dynamics framework to predict point defect concentrations in U₃Si₂. The concentrations, diffusivities, and volumes of these defects were used to develop a diffusional creep model based on bulk (Nabarro-Herring) and grain boundary (Coble) diffusion processes. It was found that irradiation enhanced Nabarro-Herring creep is dominant at low temperatures, while Coble creep dominates for high temperatures. The model compares well against available experimental data and has been implemented in BISON. A demonstration case using simple power profiles has been carried out, showing that negligible creep occurs due to the low temperatures experienced by U₃Si₂, a consequence of its high thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Multilevel Analysis, Design, and Modeling of Coupling Advanced Nuclear Reactors and Thermal Energy Storage in an Integrated Energy System

This report discusses the different options for coupling thermal energy storage (TES) systems to advanced nuclear power plants (A-NPPs) in order to enable flexible and hybrid plant operation. An advanced light-water reactor (A LWR), a high-temperature gas-cooled reactor (HTGR) and a liquid-metal fast reactor (LMFR) were selected as the initial use cases for demonstrating a thermally balanced energy storage coupling design for thermal power extraction. The models presented herein showcase several design considerations, focusing on optimal deployment methodologies for achieving steady-state and transient-state operation with minimum disruption to the nuclear power cycle. This first part of the study presents steady-state models developed using Aspen HYSYS®, with the thermal energy bypass for NPP-TES coupling being varied at up to 50%. The various components were sized using the Aspen Process Economic Analyzer (APEA) and Aspen Exchanger Design and Rating (EDR), when applicable. Cost functions from these models were developed using the latest publicly available data obtained from APEA V11. The TES-coupled A-NPP steady-state models and cost functions then provided a baseline for dynamic operation and process optimization by using Idaho National Laboratory (INL)’s Framework for Optimization of Resources and Economics (FORCE) tools. A stochastic optimization of the various energy storage systems coupled to the A-NPPs was then performed using the Risk Analysis Virtual Environment (RAVEN) and its dispatch optimization plugin, the Holistic Energy Resource Optimization Network (HERON). The signal processing and synthetic history capabilities of RAVEN were used to account for the unpredictable behavior of electricity markets. An autoregressive moving average (ARMA) model was used to analyze price signals from the Pennsylvania-New Jersey-Maryland (PJM) market and were applied to the HERON analysis in order to optimize a system with the best economics. Transient modeling evaluation was then performed using Modelica models within the HYBRID repository, which was developed at INL for the Department of Energy Integrated Energy Systems program for the characterization of dynamic integrated system behavior and feedback. This includes evaluation of the TES-coupled A-LWR systems’ impact on physical and thermal system response during imposed system demands. Additional TES-coupled reactor types, coupling approaches, markets, and TES technologies will be evaluated in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

A PRACTICAL ELECTRODIALYSIS MODEL FOR ACCELERATING SYSTEM DEVELOPMENT

Empirical optimization of electrodialysis (ED) is dependent on repetitive experiments with incremental adjustments, which is cost prohibitive at scale. While models can reduce the costs associated with optimization and scale-up, existing ED models are limited in application to specific use cases and tend to be developed for the exploration of specific transport phenomena. The field requires a practical system-level model, generalized for the broad range of ED systems. This work presents a modeling framework that enables rapid evaluation of membrane stack design, flow configuration, scale, and operational inputs. Across applications spanning 1 L to 5400 L; use of conventional and bipolar membranes; operation in continuous, batch and fed-batch modes; and feedstocks including seawater, brine, wastewater, and manure hydrolysate, the model achieves a mean R2 of 0.978 for concentration-time profiles and links design choices to techno-economic trade-offs, enabling cost-aware prioritization of system configurations.

Bipolar Membrane↗

DOE OSTI2023

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules

Abstract Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

tih_vqe [SWR-23-32]

This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Graf, Peter↗

DOE OSTI2021

Deep Learning Systems for Increased Safeguards Surveillance Review Productivity

Nuclear safeguards inspectors expend significant time and maintain intense focus in reviewing video surveillance for safeguards relevant events. To increase efficiency and reduce the time burden of safeguards inspectors performing surveillance data review, this paper presents a novel deep learning (DL) systems concept to integrate generalized DL models into the safeguards surveillance review workflow. The Agency is investigating several DL algorithms for object recognition, localization, tracking, and flagging relevant activities. The project team is working closely with nuclear safeguards inspectors to identify review use cases (based on specific safeguards objectives) and collect their associated requirements. We focused on CANDU and LWR Nuclear Power Plants (NPPs) and their associated dry storage areas as these present a particularly heavy burden on the inspector surveillance review process due to the number of these facilities under safeguards worldwide. Initial DL algorithm results on safeguards data are promising. Using a convolutional neural network, the team attained a mean average precision (mAP) of 92.9% identifying and localizing spent fuel (SF) casks from a 475 surveillance image dataset. Further, the team had initial success in training a recurrent neural network to identify reactor area activities in video clips, successfully indicating when SF casks enter or exit a pool. We discuss how such DL algorithms would be integrated into the Next Generation Surveillance Review (NGSR) software application. Another issue impacting review productivity is the long time inspectors may have to wait when running these algorithms in NGSR. We present a concept to pre-process remotely collected surveillance data with DL models as the data arrives to IAEA headquarters so that results are already available when starting a new review in NGSR. The proposed DL system concept shows a pathway and workflow for increasing an inspector’s surveillance review productivity by quickly and accurately identifying declared and undeclared safeguards relevant objects and activities in large quantities of surveillance imagery data.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

NASA NTRSDate not supplied

Implementation of a SysML Model-Based Concept of Operations for Level of Care IV: Long-Duration Lunar Orbital and Surface Operations

One goal of the Human Research Program (HRP) Exploration Medical Capability (ExMC) Element Systems Engineering (SE) team is to define the technical system needed to support crew medical system capabilities for future exploration missions, including orbital and surface operations for long duration lunar missions. This is accomplished through the development of a Medical System Foundation, which communicates medical system requirements, capabilities, conditions, and resources that define a starting point for a medical system that meets the specification for design reference missions and associated Levels of Care (as defined by NASA-STD-3001). The starting point for creating this Medical System Foundation Model is the development of a Concept of Operations (ConOps) that describes the operation of the system from the point of view of the users. It includes a comprehensive and thoroughly vetted list of the users, their specific needs, the goals of the system, key assumptions about the system, and definitions of the system’s operational environments. The use case scenarios included in the ConOps illustrate required medical system capabilities for Level of Care IV and enable the ExMC SE team to develop integrated medical system requirements and identify capabilities required to meet those requirements. For this “Long Duration” Medical System Foundation development effort, ExMC replaced the traditional document-based ConOps with a model-based ConOps using model-based systems engineering. This approach has several advantages, including the facilitation of more efficient understanding of the material through information-dense images with less opportunity for misinterpretation than text alone, the roll-out of changes to the ConOps to stakeholders in real-time as they are approved, and the consolidation of all salient information into one centralized location. This discussion will focus on both how the model represents the ConOps content and how the SE team utilized lessons learned in an agile environment to improve the way this information was created and presented to stakeholders.

M Kaetzer↗

NASA NTRSDate not supplied

Implementation of a SysML Model-Based Concept of Operations for Level of Care IV: Long-Duration Lunar Orbital and Surface Operations

Mary Susan Kaetzer↗