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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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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Steam Generator Model Design Parameter Sensitivity Study Using Advanced Optimization Tools

This study focuses on design parameter sensitivity studies pertaining to a steam generator (SG) model, using both Python and machine-learning tools. The SG model is a mathematical representation (including fluid flow and heat transfer equations/models/correlations) of a steam-generating unit in a pressurized water reactor (PWR)-type small modular reactor (SMR) system. Design studies involve changing the model’s input design parameters (e.g., temperature, pressure, mass flow rate) to observe the resulting effects on the output of the system (e.g., heat transfer coefficient [HTC], Nusselt number, heat transfer performance). Sensitivity studies analyze the degree to which system output and/or desired parameters (e.g., HTC or heat transfer performance) are sensitive to changes in input parameters. By using machine-learning tools such as the Risk Analysis Virtual Environment (RAVEN) developed at Idaho National Laboratory (INL), detailed design parametric sensitivity studies and model optimization were performed. Six input parameters—namely, the pressure, temperature, and mass flow rate for the inlet of the primary-side (hot fluid) and secondary-side (cold fluid) of the SG—were randomly perturbed via RAVEN’s Monte Carlo Sampler module, using uniform distributions (±1% relative changes). The analysis results give valuable insights into SG system performance and optimization, and provide justification for researching optimized sensor placement to effectively monitor and obtain experimental data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Message-passing neural networks for high-throughput polymer screening

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data, machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based neural network architectures have emerged in recent years as the most successful approach for predictions based on molecular structure and have consistently achieved the best performance on benchmark quantum chemical datasets. However, these models have typically required optimized 3D structural information for the molecule to achieve the highest accuracy. These 3D geometries are costly to compute for high levels of theory, limiting the applicability and practicality of machine learning methods in high-throughput screening applications. In this study, we present a new database of candidate molecules for organic photovoltaic applications, comprising approximately 91,000 unique chemical structures. Compared to existing datasets, this dataset contains substantially larger molecules (up to 200 atoms) as well as extrapolated properties for long polymer chains. We show that message-passing neural networks trained with and without 3D structural information for these molecules achieve similar accuracy, comparable to state-of-the-art methods on existing benchmark datasets. Furthermore, these results therefore emphasize that for larger molecules with practical applications, near-optimal prediction results can be obtained without using optimized 3D geometry as an input. We further show that learned molecular representations can be leveraged to reduce the training data required to transfer predictions to a new density functional theory functional.

14 SOLAR ENERGY↗
DOE OSTI2021

Decoding defect statistics from diffractograms via machine learning

Abstract Diffraction techniques can powerfully and nondestructively probe materials while maintaining high resolution in both space and time. Unfortunately, these characterizations have been limited and sometimes even erroneous due to the difficulty of decoding the desired material information from features of the diffractograms. Currently, these features are identified non-comprehensively via human intuition, so the resulting models can only predict a subset of the available structural information. In the present work we show (i) how to compute machine-identified features that fully summarize a diffractogram and (ii) how to employ machine learning to reliably connect these features to an expanded set of structural statistics. To exemplify this framework, we assessed virtual electron diffractograms generated from atomistic simulations of irradiated copper. When based on machine-identified features rather than human-identified features, our machine-learning model not only predicted one-point statistics (i.e. density) but also a two-point statistic (i.e. spatial distribution) of the defect population. Hence, this work demonstrates that machine-learning models that input machine-identified features significantly advance the state of the art for accurately and robustly decoding diffractograms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The disCO2ver Platform: Curating Data and Tools for Geologic Carbon Sequestration and Deep Subsurface Research Systems

The U.S. DOE National Energy Technology Laboratory has invested 12+ years of development into the data repository and digital laboratory, the Energy Data eXchange (EDX, edx.netl.doe.gov). Supporting a variety of research areas across the DOE Office of Fossil Energy and Carbon Management, the platform has successfully curated and preserved thousands of data products from DOE research. The Carbon Storage Program has successfully supported data curation, upload, and publishing of data products on EDX for many years, demonstrating a success story of how resources like EDX can effectively help with long term preservation and publishing of DOE data products. EDX continues to shift towards cloud-supported infrastructure, taking a hybrid approach combining on-premises compute and storage integrated with cloud-hosted services. The integration of cloud compute and hybrid architecture enables the development of EDX-hosted platforms that tailor the data and tools hosted on them to a specific community, enables implementation of machine learning tools for data discovery and filtering, and enables the hosting of virtual (online user interface) tools. Geologic carbon sequestration (GCS) research continues to scale up in response to the current administration goals to reduce greenhouse gas emissions and transition the energy economy. Over the last year, EDX’s disCO2ver platform has been developed in response to the need for access to data products and tools to support the scaling up of GCS research. disCO2ver provides access to data resources and tools, produced by DOE and outside authoritative external resources. The platform also provides a user-access control component for the virtualization and cloud hosting of tools. Tools that need to be virtualized, to eliminate the need for users to download the tool and use local compute resources, is essential to supporting big-data analysis and machine learning that is becoming common place in carbon storage modeling, risk analysis, and data publishing practices. This talk will review the EDX’s disCO2ver platform and the current work ongoing to curate data and tools to support GCS and deep subsurface systems research.

Morkner, Paige↗
NASA NTRS1993

Interactive and cooperative sensing and control for advanced teleoperation

This paper presents the paradigm of interactive and cooperative sensing and control as a fundamental mechanism of integrating and fusing the strengths of man and machine for advanced teleoperation. The interactive and cooperative sensing and control is considered as an extended and generalized form of traded and shared control. The emphasis of interactive and cooperative sensing and control is given to the distribution of mutually nonexclusive subtasks to man and machine, the interactive invocation of subtasks under the man/machine symbiotic relationship, and the fusion of information and decisionmaking between man and machine according to their confidence measures. The proposed interactive and cooperative sensing and control system is composed of such major functional blocks as the logical sensor system, the sensor-based local autonomy, the virtual environment formation, and the cooperative decision-making between man and machine. The Sensing-Knowledge-Command (SKC) fusion network is proposed as a fundamental architecture for implementing cooperative and interactive sensing and control. Simulation results are shown.

Lee, Sukhan↗
NASA NTRS1992

Interactive and cooperative sensing and control for advanced teleoperation

This paper presents the paradigm of interactive and cooperative sensing and control as a fundamental mechanism of integrating and fusing the strengths of man and machine for advanced teleoperation. The interactive and cooperative sensing and control is considered as an extended and generalized form of traded and shared control. The emphasis of interactive and cooperative sensing and control is given to the distribution of mutually nonexclusive subtasks to man and machine, the interactive invocation of subtasks under the man/machine symbiotic relationship, and the fusion of information and decision-making between man and machine according to their confidence measures. The proposed interactive and cooperative sensing and control system is composed of such major functional blocks as the logical sensor system, the sensor-based local autonomy, the virtual environment formation, and the cooperative decision-making between man and machine. A case study is performed to demonstrate the feasibility of implementing the fundamental theory and system architecture of interactive and cooperative sensing and control, proposed for the new generation of teleoperation.

Lee, Sukhan↗
NASA NTRS1997

Parallelization of the Implicit RPLUS Algorithm

The multiblock reacting Navier-Stokes flow solver RPLUS2D was modified for parallel implementation. Results for non-reacting flow calculations of this code indicate parallelization efficiencies greater than 84% are possible for a typical test problem. Results tend to improve as the size of the problem increases. The convergence rate of the scheme is degraded slightly when additional artificial block boundaries are included for the purpose of parallelization. However, this degradation virtually disappears if the solution is converged near to machine zero. Recommendations are made for further code improvements to increase efficiency, correct bugs in the original version, and study decomposition effectiveness.

Orkwis, Paul D.↗
NASA NTRS1994

Parallelization of the Implicit RPLUS Algorithm

The multiblock reacting Navier-Stokes flow-solver RPLUS2D was modified for parallel implementation. Results for non-reacting flow calculations of this code indicate parallelization efficiencies greater than 84% are possible for a typical test problem. Results tend to improve as the size of the problem increases. The convergence rate of the scheme is degraded slightly when additional artificial block boundaries are included for the purpose of parallelization. However, this degradation virtually disappears if the solution is converged near to machine zero. Recommendations are made for further code improvements to increase efficiency, correct bugs in the original version, and study decomposition effectiveness.

Orkwis, Paul D.↗
DOE OSTI2024

Virtual node graph neural network for full phonon prediction

Understanding the structure-property relationship is crucial for designing materials with desired properties. The past few years have witnessed remarkable progress in machine-learning methods for this connection. However, substantial challenges remain, including the generalizability of models and prediction of properties with materials-dependent output dimensions. Here we present the virtual node graph neural network to address the challenges. By developing three virtual node approaches, we achieve Γ-phonon spectra and full phonon dispersion prediction from atomic coordinates. We show that, compared with the machine-learning interatomic potentials, our approach achieves orders-of-magnitude-higher efficiency with comparable to better accuracy. This allows us to generate databases for Γ-phonon containing over 146,000 materials and phonon band structures of zeolites. Additionally, our work provides an avenue for rapid and high-quality prediction of phonon band structures enabling materials design with desired phonon properties. The virtual node method also provides a generic method for machine-learning design with a high level of flexibility. In this study, the authors present a virtual node graph neural network to enable the prediction of material properties with variable output dimensions. This method offers fast and accurate predictions of phonon band structures in complex solids.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Perceptual Fidelity Versus Engineering Compromises in Virtual Acoustic Displays

Immersive, three-dimensional displays are increasingly becoming a goal of advanced human-machine interfaces. While the technology for achieving truly useful multisensory environments is still being developed, techniques for generating three-dimensional sound are now both sophisticated and practical enough to be applied to acoustic displays. The ultimate goal of virtual acoustics is to simulate the complex acoustic field experienced by a listener freely moving around within an environment. Of course, such complexity, freedom of movement and interactivity is not always possible in a 'true' virtual environment, much less in lower-fidelity multimedia systems. However, many of the perceptual and engineering constraints (and frustrations) that researchers, engineers and listeners have experienced in virtual audio are relevant to multimedia. In fact, some of the problems that have been studied will be even more of an issue for lower fidelity systems that are attempting to address the requirements of a huge, diverse and ultimately unknown audience. Examples include individual differences in head-related transfer functions, A lack of real interactively (head-tracking) in many multimedia displays, and perceptual degradation due to low sampling rates and/or low-bit compression. This paper discusses some of the engineering constraints faced during implementation of virtual acoustic environments and the perceptual consequences of these constraints. Specific examples are given for NASA applications such as telerobotic control, aeronautical displays, and shuttle launch communications. An attempt will also be made to relate these issues to low-fidelity implementations such as the internet.

Wenzel, Elizabeth M.↗
NASA NTRS1997

Perceptual Fidelity vs. Engineering Compromises In Virtual Acoustic Displays

Immersive, three-dimensional displays are increasingly becoming a goal of advanced human-machine interfaces. While the technology for achieving truly useful multisensory environments is still being developed, techniques for generating three-dimensional sound are now both sophisticated and practical enough to be applied to acoustic displays. The ultimate goal of virtual acoustics is to simulate the complex acoustic field experienced by a listener freely moving around within an environment. Of course, such complexity, freedom of movement and interactively is not always possible in a "true" virtual environment, much less in lower-fidelity multimedia systems. However, many of the perceptual and engineering constraints (and frustrations) that researchers, engineers and listeners have experienced in virtual audio are relevant to multimedia. In fact, some of the problems that have been studied will be even more of an issue for lower fidelity systems that are attempting to address the requirements of a huge, diverse and ultimately unknown audience. Examples include individual differences in head-related transfer functions, a lack of real interactively (head-tracking) in many multimedia displays, and perceptual degradation due to low sampling rates and/or low-bit compression. This paper discusses some of the engineering Constraints faced during implementation of virtual acoustic environments and the perceptual consequences of these constraints. Specific examples are given for NASA applications such as telerobotic control, aeronautical displays, and shuttle launch communications. An attempt will also be made to relate these issues to low-fidelity implementations such as the internet.

Wenzel, Elizabeth M.↗
DOE OSTI2023

The confluence of machine learning and multiscale simulations

Multiscale modeling has a long history of use in structural biology, as computational biologists strive to overcome the time- and length-scale limits of atomistic molecular dynamics. Contemporary machine learning techniques, such as deep learning, have promoted advances in virtually every field of science and engineering and are revitalizing the traditional notions of multiscale modeling. Deep learning has found success in various approaches for distilling information from fine-scale models, such as building surrogate models and guiding the development of coarse-grained potentials. However, perhaps its most powerful use in multiscale modeling is in defining latent spaces that enable efficient exploration of conformational space. In conclusion, this confluence of machine learning and multiscale simulation with modern high-performance computing promises a new era of discovery and innovation in structural biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Adaptive critic design-based reinforcement learning approach in controlling virtual inertia-based grid-connected inverters

In this report, an adaptive critic design (ACD) approach is proposed to control the phase and voltage of a grid-connected virtual synchronous generator (VSG). The penetration of fast responding inertia-less power converters significantly affect the stability of the power system, especially weak systems such as micro grids. The concept of virtual inertia addresses this concern by virtually emulating the behavior of a synchronous generator. However, the conventional VSG is designed based on two conditions: (i) fixed operating point and (ii) inductive grid connections. The performance of VSGs in low-voltage semi-resistive microgrids is far from optimal. To overcome the aforementioned concerns, a heuristic dynamic programing (HDP) approach is proposed to optimally control grid-connected VSGs. The neural-network-based inherence of the HDP enables the proposed technique to adapt to any impedance angle. The HDP controller includes two subnetworks: (i) the action network that controls the system optimally and (ii) the critic network, which evaluates the effectiveness of the action network. The simulation and experimental results are provided to evaluate the effectiveness of the proposed technique. As shown, the HDP-based approach illustrates a better performance in comparison with the conventional PI-based VSG in various operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Predicting electronic structures at any length scale with machine learning

The properties of electrons in matter are of fundamental importance. They give rise to virtually all material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant gas planets. Modeling and simulation of such diverse applications rely primarily on density functional theory (DFT), which has become the principal method for predicting the electronic structure of matter. While DFT calculations have proven to be very useful, their computational scaling limits them to small systems. We have developed a machine learning framework for predicting the electronic structure on any length scale. It shows up to three orders of magnitude speedup on systems where DFT is tractable and, more importantly, enables predictions on scales where DFT calculations are infeasible. Our work demonstrates how machine learning circumvents a long-standing computational bottleneck and advances materials science to frontiers intractable with any current solutions.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Human Interfaces In Teleoperations And Virtual Environments

Conference report contains compilation of papers relating to interactions between humans and machines from perspectives of telepresence and sensorimotor adaptation, measurement and evaluation of performance, and design principles and predictive models. Topics discussed include neural networks, sensory technology, display, and feedback controls. Covers state of art of remote sensing and control by humans for space or other operations.

Durlach, Nathaniel I.↗