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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2024

UQ4QM: Uncertainty Quantification for Quantum Materials (Chemical Dynamics Initiative Final Report)

The Uncertainty Quantification for Quantum Materials (UQ4QM) LDRD project focused on developing solutions for strategic two project areas the Chemical Dynamics Initiative (CDi) Use Case 3. This included data-driven approaches toward understanding heterogeneous data, such as multi-fidelity data or data with unknown spatial or temporal perturbations. The applications were varied but the project aims pursued solutions which were amenable to common UQ approaches in order to maximize impact.

36 MATERIALS SCIENCE↗

DOE OSTI2022

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗

DOE OSTI2024

A Comprehensive Review of Latent Space Dynamics Identification Algorithms for Intrusive and Non-Intrusive Reduced-Order-Modeling

Numerical solvers of partial differential equations (PDEs) have been widely employed for simulating physical systems. However, the computational cost remains a major bottleneck in various scientific and engineering applications, which has motivated the development of reduced-order models (ROMs). Recently, machine-learning-based ROMs have gained significant popularity and are promising for addressing some limitations of traditional ROM methods, especially for advection dominated systems. In this chapter, we focus on a particular framework known as Latent Space Dynamics Identification (LaSDI), which transforms the high-fidelity data, governed by a PDE, to simpler and low-dimensional latent-space data, governed by ordinary differential equations (ODEs). These ODEs can be learned and subsequently interpolated to make ROM predictions. Each building block of LaSDI can be easily modulated depending on the application, which makes the LaSDI framework highly flexible. In particular, we present strategies to enforce the laws of thermodynamics into LaSDI models (tLaSDI), enhance robustness in the presence of noise through the weak form (WLaSDI), select high-fidelity training data efficiently through active learning (gLaSDI, GPLaSDI), and quantify the ROM prediction uncertainty through Gaussian processes (GPLaSDI). We demonstrate the performance of different LaSDI approaches on Burgers equation, a non-linear heat conduction problem, and a plasma physics problem, showing that LaSDI algorithms can achieve relative errors of less than a few percent and up to thousands of times speed-ups.

Computational Engineering, Finance, and Science (c↗

DOE OSTI2023

Plug-and-Play Methods for Integrating Physical and Learned Models in Computational Imaging: Theory, algorithms, and applications

Plug-and-play (PnP) priors constitute one of the most widely used frameworks for solving computational imaging problems through the integration of physical models and learned models. PnP leverages high-fidelity physical sensor models and powerful machine learning methods for prior modeling of data to provide state-of-the-art reconstruction algorithms. PnP algorithms alternate between minimizing a data fidelity term to promote data consistency and imposing a learned regularizer in the form of an image denoiser. Recent highly successful applications of PnP algorithms include biomicroscopy, computerized tomography (CT), magnetic resonance imaging (MRI), and joint ptychotomography. This article presents a unified and principled review of PnP by tracing its roots, describing its major variations, summarizing main results, and discussing applications in computational imaging. Additionally, we also point the way toward further developments by discussing recent results on equilibrium equations that formulate the problem associated with PnP algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Novel Approach to PV Inverter Modeling and Simulation Leveraging Experiments, Learning Based Modeling and Co-Simulation

Photovoltaic (PV) inverter manufacturers use custom, proprietary control approaches and topologies in their inverter design. The proprietary nature of these approaches makes it challenging to share electromagnetic transients (EMT) domain models for system studies. This research work presents an approach to develop EMT models from experimental data. We use novel approach in experimental design, high fidelity data collection, use of learning-based modeling, and co-simulation to reduce the time taken to develop an EMT model for an inverter under test (IUT). We used a 20 kW off-the-shelf grid following PV inverter and subjected the inverter to controlled tests. The tests include voltage and frequency step changes, as well as solar irradiance variations. The recorded high frequency data were used to train a neural network model representing the dynamic behavior of the IUT. The model was subsequently imported into an EMT tool using co-simulation techniques, and thus completing the modeling effort.

black box inverter modeling↗

NASA NTRS1993

Methods of evaluating the effects of coding on SAR data

It is recognized that mean square error (MSE) is not a sufficient criterion for determining the acceptability of an image reconstructed from data that has been compressed and decompressed using an encoding algorithm. In the case of Synthetic Aperture Radar (SAR) data, it is also deemed to be insufficient to display the reconstructed image (and perhaps error image) alongside the original and make a (subjective) judgment as to the quality of the reconstructed data. In this paper we suggest a number of additional evaluation criteria which we feel should be included as evaluation metrics in SAR data encoding experiments. These criteria have been specifically chosen to provide a means of ensuring that the important information in the SAR data is preserved. The paper also presents the results of an investigation into the effects of coding on SAR data fidelity when the coding is applied in (1) the signal data domain, and (2) the image domain. An analysis of the results highlights the shortcomings of the MSE criterion, and shows which of the suggested additional criterion have been found to be most important.

Dutkiewicz, Melanie↗

NASA NTRSDate not supplied

Development of Aerodynamic Loads Databases for the Space Launch System Booster Separation Event

Booster separation is a mission-critical event within the orbital ascent of the Space Launch System (SLS). The complexity of the engine plume-affected, multibody, supersonic aerodynamics is compounded by the large span of the likely trajectory space. Characterization of the multiple input, multiple output system requires a combination of wind tunnel testing and computational simulation, but additional data processing is also required before the sparse, high-fidelity data can be fused into a continuous database with acceptable uncertainty quantification. This paper outlines the state of this approach as it has been applied to the most recent SLS booster separation aerodynamic loads database: that of the Artemis II launch vehicle.

Michael W Lee↗

NASA NTRSDate not supplied

Development of Aerodynamic Loads Databases for the Space Launch System Booster Separation Event

Michael Lee↗

NASA NTRS2024

The Emerging Issue-3 Revision of the Ccsds-123.0-B Low-Complexity Lossless and Near-Lossless Multispectral and Hyperspectral Image Compression Standard

The CCSDS-123.0-B Low-Complexity Lossless and Near-Lossless Multispectral & Hyperspectral Image Compression standard provides state-of-the-art compression for imaging spectrometer data. Issue 1 of this standard, published in 2012, provides only lossless compression capability. In 2019, Issue 2 was published, adding new features and in particular augmenting the compressor to provide also near-lossless compression, i.e., compression with a user-specified error limit in each spectral band. This presentation will describe the Issue 3 revision currently under development by the CCSDS Data Compression working group. This revision will provide region-of-interest compression capability. That is, a user-provided spatial classification map can be used to specify different data fidelity parameters in different image regions. This would, for example, allow an onboard classification algorithm to identify the most important regions of an image, or regions obscured by clouds, and adjust compression fidelity accordingly in each region to maximize value of imaging spectrometer data returned over constrained space communication links. The revision also aims to add an option that is unrelated to region-of-interest compression but can improve compression effectiveness in some cases.

CCSDS Hyperspectral↗

DOE OSTI2025

Implementation of high-speed data acquisition at DIII-D

Research at the DIII-D National Fusion Facility in San Diego focuses on short pulse plasma discharges that specialize on various shaping profiles. High-speed data collection is a critical component for the operation of many of DIII-D’s diagnostics and is fundamental for capturing high-resolution data used in experimental data analysis. Differing techniques enable the plasma control system (PCS) to perform complex real-time feedback control on microsecond time scales. This work presents a comprehensive overview of data acquisition, focusing on the hardware and software used in reliable data acquisition at DIII-D. The robust nature of the data acquisition system allows for various techniques to coexist seamlessly. However, as modern systems capable of nanosecond resolution become more common, existing architectures will need to be modified. Here, by addressing the key challenges of high-speed data acquisition, DIII-D is able to provide real-time data used in plasma operation and has the ability to acquire high fidelity data needed for future experimental fusion reactors, such as ITER.

Control↗

NASA NTRS2019

The Lunar Geophysical Network Mission

Overarching Principles: Must be better than Apollo (coverage, duration, instrument performance); Learn from the Apollo experience. Lunar Geophysical Network (LGN) New Frontiers (NF)-class mission, as part of the NF-5 call. “This mission consists of several identical landers distributed across the lunar surface, each carrying geophysical instrumentation. The primary science objectives are to characterize the Moon’s internal structure, seismic activity, global heat flow budget, bulk composition, & magnetic field.” Global distribution of multiple stations. Each station should contain a seismometer, heat flow probe, electromagnetic sounder, laser retroreflector (lunar nearside). Each station must be long-lived (e.g., approximately10 years)to allow other stations (from other countries?) to be integrated with the anchor nodes to form the International Lunar Network. Why LGN? Planetary Science: Moon represents an end-member in planetary evolution (large small body, small rocky planet); Primary planetary differentiation preserved; Key to understanding terrestrial planet initial differentiation. Lunar Science: Heat flow probes yield crustal heat budget estimates; Combined with EMS (ElectroMagnetic Sounding), the temperature profile of the deep interior can be modeled along with mineralogy; Seismic and LLR (Lunar Laser Ranging) data also yield structure and compositional information of the lunar interior; High fidelity data from LGN would enhance the usefulness of the GRAIL (Gravity Recovery and Interior Laboratory) and SELENE (Selenological and Engineering Explorer) gravity data. Human Exploration: LGN must be established prior to renewed human lunar activity - we do not know the exact locations or causes of the shallow moonquakes (SMQs) - the largest magnitude seismic events recorded by Apollo (1 event per year of magnitude greater than or equal to 5); Establishing surface infrastructure near SMQ epicenters must be avoided.

Neal, C. R.↗

DOE OSTI2022

High-Fidelity Solar Irradiance Data: Simple Access to State-of-the-Art Information Accelerates Southeast Asia's Clean Energy Economic Transformation

High quality, robust, and reliable renewable energy resource data is foundational to climate-smart decision making, evidence-based policy planning, and clean energy investment mobilization. USAID and NREL, through the Advanced Energy Partnership for Asia, are expanding access to this critical resource data by providing free, high-fidelity solar resource data for Southeast Asia through the RE Data Explorer platform. This brief highlights several ways the Southeast Asia solar resource data has been used for power system planning and project development in the region.

Advanced Energy Partnership for Asia↗

DOE OSTI2021

Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure–property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of data generation has resulted in a data landscape that is both scarcely populated and of dubious quality. Data-driven techniques starting to overcome these limitations include the use of consensus across functionals in density functional theory, the development of new functionals or accelerated electronic structure theories, and the detection of where computationally demanding methods are most necessary. When properties cannot be reliably simulated, large experimental data sets can be used to train ML models. In the absence of manual curation, increasingly sophisticated natural language processing and automated image analysis are making it possible to learn structure–property relationships from the literature. Finally, models trained on these data sets will improve as they incorporate community feedback.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Toward ultra-efficient high-fidelity predictions of wind turbine wakes: Augmenting the accuracy of engineering models with machine learning

This study proposes a novel machine learning (ML) methodology for the efficient and cost-effective prediction of high-fidelity three-dimensional velocity fields in the wake of utility-scale turbines. The model consists of an autoencoder convolutional neural network with U-Net skipped connections, fine-tuned using high-fidelity data from large-eddy simulations (LES). The trained model takes the low-fidelity velocity field cost-effectively generated from the analytical engineering wake model as input and produces the high-fidelity velocity fields. The accuracy of the proposed ML model is demonstrated in a utility-scale wind farm for which datasets of wake flow fields were previously generated using LES under various wind speeds, wind directions, and yaw angles. Comparing the ML model results with those of LES, the ML model was shown to reduce the error in the prediction from 20% obtained from the Gauss Curl hybrid (GCH) model to less than 5%. In addition, the ML model captured the non-symmetric wake deflection observed for opposing yaw angles for wake steering cases, demonstrating a greater accuracy than the GCH model. The computational cost of the ML model is on par with that of the analytical wake model while generating numerical outcomes nearly as accurate as those of the high-fidelity LES.

Mechanics↗

NASA NTRSDate not supplied

Orion Main Parachute Asymmetry Testing Revisited

Limited bridle-level asymmetry data were collected on three Orion main parachute cluster tests early in the development program. The results were published contemporaneously using analysis techniques developed by the Ares parachute program. Both programs seemed to indicate that large parachutes could develop line asymmetries far larger than what was assumed in design guides. Unfortunately, no additional asymmetry data were collected during Orion parachute development to corroborate these results. Recent high-fidelity data from Commercial Crew Program parachute system tests reinforce these legacy results. A method was developed to estimate suspension line-level asymmetry by “un-averaging” Orion bridle-level measurements using assumptions gleaned from the recent CCP experience. Efforts were made to improve the visualization of load asymmetry and its relationship with parachute geometric shape deformations.

parachutes↗

DOE OSTI2021

Scenario Creation and Power-Conditioning Strategies for Operating Power Grids with Two-Stage Stochastic Economic Dispatch

A significant difficulty associated with the use of stochastic programming to solve optimal power flow problems on a 5-minute timescale is the quality of renewable energy scenarios input by the user. This is especially true when considering power systems with high penetrations of renewable energy, e.g. wind power. This paper introduces the use of stochastic programming to solve the DC optimal power flow problem with scenarios drawn directly from high-fidelity data sets. Hence, the proposed method avoids the problem of lost physics by finding high-fidelity analogs that can describe future states of the system. Furthermore, this method can be simply extended to output multi-period scenarios to the stochastic program. We demonstrate the effectiveness of this technique by simulating dispatch operations on a synthetic test system over the course of a week.

analog forecast↗

DOE OSTI2020

Scenario Creation and Power-Conditioning Strategies for Operating Power Grids with Two-Stage Stochastic Economic Dispatch: Preprint

A significant difficultly associated with the use of stochastic programming to solve optimal power flow problems on a 5-minute timescale is the quality of renewable energy scenarios input by the user. This is especially true when considering power systems with high penetrations of renewable energy, e.g. wind power. This paper introduces the use of stochastic programming to solve the DCOPF problem with scenarios drawn directly from high-fidelity data sets. Hence, the proposed method avoids the problem of lost physics by finding high-fidelity analogs that can describe future states of the system. Furthermore, this method can be simply extended to output multi-period scenarios to the stochastic program. We demonstrate the effectiveness of this technique on simulated dispatch operations of the RTS-GMLC over a week.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗