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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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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Recipes for when physics fails: recovering robust learning of physics informed neural networks

Abstract Physics-informed neural networks (PINNs) have been shown to be effective in solving partial differential equations by capturing the physics induced constraints as a part of the training loss function. This paper shows that a PINN can be sensitive to errors in training data and overfit itself in dynamically propagating these errors over the domain of the solution of the PDE. It also shows how physical regularizations based on continuity criteria and conservation laws fail to address this issue and rather introduce problems of their own causing the deep network to converge to a physics-obeying local minimum instead of the global minimum. We introduce Gaussian process (GP) based smoothing that recovers the performance of a PINN and promises a robust architecture against noise/errors in measurements. Additionally, we illustrate an inexpensive method of quantifying the evolution of uncertainty based on the variance estimation of GPs on boundary data. Robust PINN performance is also shown to be achievable by choice of sparse sets of inducing points based on sparsely induced GPs. We demonstrate the performance of our proposed methods and compare the results from existing benchmark models in literature for time-dependent Schrödinger and Burgers’ equations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids

The ability to predict transport properties of liquids quickly and accurately will greatly improve our understanding of fluid properties both in bulk and complex mixtures, as well as in confined environments. Such information could then be used in the design of materials and processes for applications ranging from energy production and storage to manufacturing processes. As a first step, we consider the use of machine learning (ML) methods to predict the diffusion properties of pure liquids. Recent results have shown that Artificial Neural Networks (ANNs) can effectively predict the diffusion of pure compounds based on the use of experimental properties as the model inputs. In the current study, a similar ANN approach is applied to modeling diffusion of pure liquids using fluid properties obtained exclusively from molecular simulations. A diverse set of 102 pure liquids is considered, ranging from small polar molecules (e.g., water) to large nonpolar molecules (e.g., octane). Self-diffusion coefficients were obtained from classical molecular dynamics (MD) simulations. Since nearly all the molecules are organic compounds, a general set of force field parameters for organic molecules was used. The MD methods are validated by comparing physical and thermodynamic properties with experiment. Computational input features for the ANN include physical properties obtained from the MD simulations as well as molecular properties from quantum calculations of individual molecules. Furthermore, fluid properties describing the local liquid structure were obtained from center of mass radial distribution functions (COM-RDFs). Feature sensitivity analysis revealed that isothermal compressibility, heat of vaporization, and the thermal expansion coefficient were the most impactful properties used as input for the ANN model to predict the MD simulated self-diffusion coefficients. The MD-based ANN successfully predicts the MD self-diffusion coefficients with only a subset (2 to 3) of the available computationally determined input features required. A separate ANN model was developed using literature experimental self-diffusion coefficients as model targets. Although this second ML model was not as successful due to a limited number of data points, a good correlation is still observed between experimental and ML predicted self-diffusion coefficients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

StressNet - Deep learning to predict stress with fracture propagation in brittle materials

Abstract Catastrophic failure in brittle materials is often due to the rapid growth and coalescence of cracks aided by high internal stresses. Hence, accurate prediction of maximum internal stress is critical to predicting time to failure and improving the fracture resistance and reliability of materials. Existing high-fidelity methods, such as the Finite-Discrete Element Model (FDEM), are limited by their high computational cost. Therefore, to reduce computational cost while preserving accuracy, a deep learning model, StressNet, is proposed to predict the entire sequence of maximum internal stress based on fracture propagation and the initial stress data. More specifically, the Temporal Independent Convolutional Neural Network (TI-CNN) is designed to capture the spatial features of fractures like fracture path and spall regions, and the Bidirectional Long Short-term Memory (Bi-LSTM) Network is adapted to capture the temporal features. By fusing these features, the evolution in time of the maximum internal stress can be accurately predicted. Moreover, an adaptive loss function is designed by dynamically integrating the Mean Squared Error (MSE) and the Mean Absolute Percentage Error (MAPE), to reflect the fluctuations in maximum internal stress. After training, the proposed model is able to compute accurate multi-step predictions of maximum internal stress in approximately 20 seconds, as compared to the FDEM run time of 4 h, with an average MAPE of 2% relative to test data.

36 MATERIALS SCIENCE↗

NASA NTRS2006

Design and Testing of Space Telemetry SCA Waveform

A Software Communications Architecture (SCA) Waveform for space telemetry is being developed at the NASA Glenn Research Center (GRC). The space telemetry waveform is implemented in a laboratory testbed consisting of general purpose processors, field programmable gate arrays (FPGAs), analog-to-digital converters (ADCs), and digital-to-analog converters (DACs). The radio hardware is integrated with an SCA Core Framework and other software development tools. The waveform design is described from both the bottom-up signal processing and top-down software component perspectives. Simulations and model-based design techniques used for signal processing subsystems are presented. Testing with legacy hardware-based modems verifies proper design implementation and dynamic waveform operations. The waveform development is part of an effort by NASA to define an open architecture for space based reconfigurable transceivers. Use of the SCA as a reference has increased understanding of software defined radio architectures. However, since space requirements put a premium on size, mass, and power, the SCA may be impractical for today s space ready technology. Specific requirements for an SCA waveform and other lessons learned from this development are discussed.

Mortensen, Dale J.↗

NASA NTRSDate not supplied

INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

Among the primary objectives of the Open/Open-Source Science paradigm are making scientific investigation data transparent and results reproducible [1], objectives shared by the FAIR principles [2]. To accomplish this, the conceptual framework that includes all the investigation objects needs to be accurately captured and communicated to all data consumers. A large part of this requires using metadata standards to annotate data collected. These standards should be readily accessible, informed by scientific community consensus and sufficiently specific to encompass all of the important aspects of the investigation. Starting in 2020 we have been co-leading an open consortium to develop a new metadata standard, the Radiation Biology Ontology (RBO), through the Open Biological and Biomedical Ontologies (OBO) Foundry [3]. We began by transforming many of the terms from the National Council on Radiation Protection and Measurement into concepts that can be formally related to existing OBO Foundry classes or attributes. We then identified and imported into the RBO existing OBO Foundry classes that have obvious relevance for radiation biomedicine (for example, concepts from the Environment Ontology that describe radiative processes, and concepts from the Gene Ontology dealing with molecular and cellular responses to radiation). Finally, we scrutinized datasets from investigations of radiation effects held in NASA GeneLab and LSDA repositories and added additional classes, instances, and attributes into the RBO that should be used to annotate these data. We developed the RBO using the open-source tools of GitHub and publish the RBO periodically through the NIH/NCBI BioPortal website, so systems worldwide can leverage the knowledge it contains [4]. This initial phase of concept modeling has yielded an RBO that at present has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies. While this first phase has focused on concepts for annotating samples, environments, exposures, and measurements, the next phase will center on supporting annotation of results and findings, such as concept models of molecular, cellular and tissue effects. The value of the RBO will be determined in part by our ability to engage the community in its development, and we have established a Radiobiology Informatics Consortium with unrestricted membership as the owner of the RBO in order to encourage investigators, system owners and other to join in this effort. Anyone can report issues or request new concept modeling or other features directly on GitHub. By using the BioPortal application programming interface, systems can pose dynamic queries to the latest version of the RBO for information on individual classes or entire hierarchies; this design eliminates the need for systems to be updated in order to use newer versions of the RBO. We hope to contribute to the advancement of open radiobiological science through the continued, open development of the RBO, that will provide more precise, machine-interpretable descriptions of investigations, as well as support data meta-analysis through machine learning or other artificial intelligence methods. REFERENCES [1] Open science in space. Nature Medicine, 2021. 27(9): p. 1485-1485. [2] Wilkinson, M.D., et al., The FAIR Guiding Principles for scientific data management and stewardship. Sci Data, 2016. 3: p. 160018. [3] Smith, B., et al., The OBO Foundry: coordinated evolution of ontologies to support biomedical data integration. Nat Biotechnol, 2007. 25(11): p. 1251-5. [4] Whetzel, P.L., et al., BioPortal: enhanced functionality via new Web services from the National Center for Biomedical Ontology to access and use ontologies in software applications. Nucleic Acids Res, 2011. 39(Web Server issue): p. W541-5.

informatics↗

NASA NTRSDate not supplied

INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

knowledge↗

NASA NTRSDate not supplied

Modeling Ring-Opening Polymerization with Machine-Learned Committors

Many important industrial and biological processes depend on ring-opening polymerization (ROP), including large-scale production polymers, such as nylon 6, and a variety of biodegradable polymers and high-performance resins. Large-scale simulations (>200K atoms) of ROP were performed using a deep neural network-based method that captured the effect of the local chemical environment of the reactive sites using training data from quantum chemical methods. The utility of this method was demonstrated by modeling the cationic ROP of bis-benzoxazine, a promising resin for use in advanced high-temperature application composites (>200°C). Density functional theory calculations were used to map out the various ring opening and polymerization reaction paths that occur during the thermal processing of bis-benzoxazine. The probabilities of these reactions, as a function of local atomic configurations, were used to construct committor functions using a neural network approach. The learned committor functions were then used to determine when a particular reaction occurred within the REACTER framework for reactive molecular dynamics simulations. The experimentally observed exotherm that occurs during bis-benzoxazine ROP was captured in an effective manner in the simulations by imposing a local heating of the system that corresponds to the enthalpy of reaction for each reaction. The dependence of the final polymer morphology on the ROP reaction temperature was analyzed at the molecular scale. The results presented in this work indicate that machine-learned committor functions are a promising approach for incorporating high-fidelity reactivity criteria that capture the effect of local chemical environments into large-scale polymerization simulations.

machine learning, polymer simulations, molecular d↗

NASA NTRS2016

Utilizing the ISS Mission as a Testbed to Develop Cognitive Communications Systems

The ISS provides an excellent opportunity for pioneering artificial intelligence software to meet the challenges of real-time communications (comm) link management. This opportunity empowers the ISS Program to forge a testbed for developing cognitive communications systems for the benefit of the ISS mission, manned Low Earth Orbit (LEO) science programs and future planetary exploration programs. In November, 1998, the Flight Operations Directorate (FOD) started the ISS Antenna Manager (IAM) project to develop a single processor supporting multiple comm satellite tracking for two different antenna systems. Further, the processor was developed to be highly adaptable as it supported the ISS mission through all assembly stages. The ISS mission mandated communications specialists with complete knowledge of when the ISS was about to lose or gain comm link service. The current specialty mandated cognizance of large sun-tracking solar arrays and thermal management panels in addition to the highly-dynamic satellite service schedules and rise/set tables. This mission requirement makes the ISS the ideal communications management analogue for future LEO space station and long-duration planetary exploration missions. Future missions, with their precision-pointed, dynamic, laser-based comm links, require complete autonomy for managing high-data rate communications systems. Development of cognitive communications management systems that permit any crew member or payload science specialist, regardless of experience level, to control communications is one of the greater benefits the ISS can offer new space exploration programs. The IAM project met a new mission requirement never previously levied against US space-born communications systems management: process and display the orientation of large solar arrays and thermal control panels based on real-time joint angle telemetry. However, IAM leaves the actual communications availability assessment to human judgment, which introduces unwanted variability because each specialist has a different core of experience with comm link performance. Because the ISS utilizes two different frequency bands, dynamic structure can be occasionally translucent at one frequency while it can completely interdict service at the other frequency. The impact of articulating structure on the comm link can depend on its orientation at the time it impinges on the link. It can become easy for a human specialist to cross-associate experience at one frequency with experience at the other frequency. Additionally, the specialist's experience is incremental, occurring one nine-hour shift at a time. Only the IAM processor experiences the complete 24x7x365 communications link performance for both communications links but, it has no "learning capability." If the IAM processor could be endowed with a cognitive ability to remember past structure-induced comm link outages, based on its knowledge of the ISS position, attitude, communications gear, array joint angles and tracking accuracy, it could convey such experience to the human operator. It could also use its learned communications link behaviors to accurately convey the availability of future communications sessions. Further, the tool could remember how accurately or inaccurately it predicted availability and correct future predictions based on past performance. The IAM tool could learn frequency-specific impacts due to spacecraft structures and pass that information along as "experience." Such development would provide a single artificial intelligence processor that could provide two different experience bases. If it also "knew" the satellite service schedule, it could distinguish structure blockage from schedule or planet blockage and then quickly switch to another satellite. Alternatively, just as a human operator could judge, a cognizant comm system based on the IAM model could "know" that the blockage is not going to last very long and continue tracking a comm satellite, waiting for it to track away from structure. Ultimately, once this capability was fully developed and tested in the Mission Control Center, it could be transferred on-orbit to support development of operations concepts that include more advanced cognitive communications systems. Future applications of this capability are easily foreseen because even more dynamic satellite constellations with more nodes and greater capability are coming. Currently, the ISS fully employs a 300 million bit-per-second (Mbps) return link for harvesting payload science. In the coming eighteen months, it will step up to 600 Mbps. Already there is talk of a 1.2 billion bit-per-second (Gbps) upgrade for the ISS and laser comm links have already been tested from the ISS. Every data rate upgrade mandates more complicated and sensitive communications equipment which implies greater expertise invested in the human operator. Future on-orbit cognizant comm systems will be needed to meet greater performance demands aboard larger, far more complicated spacecraft. In the LEO environment, the old-style one-satellite-per-spacecraft operations concept will give way to a new concept of a single customer spacecraft simultaneously using multiple comm satellites. Much more highly-dynamic manned LEO missions with decades of crew members potentially increase the demand for communications link performance. A cognizant on-board communications system will meet advanced communications demands from future LEO missions and future planetary missions. The ISS has fledgling components of future exploration programs, both LEO and planetary. Further, the Flight Operations Directorate, through the IAM project, has already begun to develop a communications management system that attempts to solve advanced problems ideally represented by dynamic structure impacting scheduled satellite service. With an earnest project to integrate artificial intelligence into the IAM processor, the ISS Program could develop a cognizant communications system that could be adapted and transferred to future on-orbit avionics designs.

Jackson, Dan↗

NASA NTRS2016

Utilizing the ISS Mission as a Testbed to Develop Cognitive Communications Systems

The ISS provides an excellent opportunity for pioneering artificial intelligence software to meet the challenges of real-time communications (comm) link management. This opportunity empowers the ISS Program to forge a testbed for developing cognitive communications systems for the benefit of the ISS mission, manned Low Earth Orbit (LEO) science programs and future planetary exploration programs. In November, 1998, the Flight Operations Directorate (FOD) started the ISS Antenna Manager (IAM) project to develop a single processor supporting multiple comm satellite tracking for two different antenna systems. Further, the processor was developed to be highly adaptable as it supported the ISS mission through all assembly stages. The ISS mission mandated communications specialists with complete knowledge of when the ISS was about to lose or gain comm link service. The current specialty mandated cognizance of large sun-tracking solar arrays and thermal management panels in addition to the highly-dynamic satellite service schedules and rise/set tables. This mission requirement makes the ISS the ideal communications management analogue for future LEO space station and long-duration planetary exploration missions. Future missions, with their precision-pointed, dynamic, laser-based comm links, require complete autonomy for managing high-data rate communications systems. Development of cognitive communications management systems that permit any crew member or payload science specialist, regardless of experience level, to control communications is one of the greater benefits the ISS can offer new space exploration programs. The IAM project met a new mission requirement never previously levied against US space-born communications systems management: process and display the orientation of large solar arrays and thermal control panels based on real-time joint angle telemetry. However, IAM leaves the actual communications availability assessment to human judgement, which introduces unwanted variability because each specialist has a different core of experience with comm link performance. Because the ISS utilizes two different frequency bands, dynamic structure can be occasionally translucent at one frequency while it can completely interdict service at the other frequency. The impact of articulating structure on the comm link can depend on its orientation at the time it impinges on the link. It can become easy for a human specialist to cross-associate experience at one frequency with experience at the other frequency. Additionally, the specialist's experience is incremental, occurring one nine-hour shift at a time. Only the IAM processor experiences the complete 24x7x365 communications link performance for both communications links but, it has no "learning capability." If the IAM processor could be endowed with a cognitive ability to remember past structure-induced comm link outages, based on its knowledge of the ISS position, attitude, communications gear, array joint angles and tracking accuracy, it could convey such experience to the human operator. It could also use its learned communications link behaviors to accurately convey the availability of future communications sessions. Further, the tool could remember how accurately or inaccurately it predicted availability and correct future predictions based on past performance. The IAM tool could learn frequency-specific impacts due to spacecraft structures and pass that information along as "experience." Such development would provide a single artificial intelligence processor that could provide two different experience bases. If it also "knew" the satellite service schedule, it could distinguish structure blockage from schedule or planet blockage and then quickly switch to another satellite. Alternatively, just as a human operator could judge, a cognizant comm system based on the IAM model could "know" that the blockage is not going to last very long and continue tracking a comm satellite, waiting for it to track away from structure. Ultimately, once this capability was fully developed and tested in the Mission Control Center, it could be transferred on-orbit to support development of operations concepts that include more advanced cognitive communications systems. Future applications of this capability are easily foreseen because even more dynamic satellite constellations with more nodes and greater capability are coming. Currently, the ISS fully employs its high-data-rate return link for harvesting payload science. In the coming months, it will double that data rate and is forecast to fully utilize that capability. Already there is talk of an upgrade that quadruples the current data rate allocated to ISS payload science before the end of its mission and laser comm links have already been tested from the ISS. Every data rate upgrade mandates more complicated and sensitive communications equipment which implies greater expertise invested in the human operator. Future on-orbit cognizant comm systems will be needed to meet greater performance demands aboard larger, far more complicated spacecraft. In the LEO environment, the old-style one-satellite-per-spacecraft operations concept will give way to a new concept of a single customer spacecraft simultaneously using multiple comm satellites. Much more highly-dynamic manned LEO missions with decades of crew members potentially increase the demand for communications link performance. A cognizant on-board communications system will meet advanced communications demands from future LEO missions and future planetary missions. The ISS has fledgling components of future exploration programs, both LEO and planetary. Further, the Flight Operations Directorate, through the IAM project, has already begun to develop a communications management system that attempts to solve advanced problems ideally represented by dynamic structure impacting scheduled satellite service. With an earnest project to integrate artificial intelligence into the IAM processor, the ISS Program could develop a cognizant communications system that could be adapted and transferred to future on-orbit avionics designs.

Jackson, Dan↗

DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗

NASA NTRS2012

Application of the Semi-Empirical Force-Limiting Approach for the CoNNeCT SCAN Testbed

The semi-empirical force-limiting vibration method was developed and implemented for payload testing to limit the structural impedance mismatch (high force) that occurs during shaker vibration testing. The method has since been extended for use in analytical models. The Space Communications and Navigation Testbed (SCAN Testbed), known at NASA as, the Communications, Navigation, and Networking re-Configurable Testbed (CoNNeCT), project utilized force-limiting testing and analysis following the semi-empirical approach. This paper presents the steps in performing a force-limiting analysis and then compares the results to test data recovered during the CoNNeCT force-limiting random vibration qualification test that took place at NASA Glenn Research Center (GRC) in the Structural Dynamics Laboratory (SDL) December 19, 2010 to January 7, 2011. A compilation of lessons learned and considerations for future force-limiting tests is also included.

Staab, Lucas D.↗

NASA NTRS2016

An A-Train Climatology of Extratropical Cyclone Clouds

Extratropical cyclones (ETCs) are the main purveyors of precipitation in the mid-latitudes, especially in winter, and have a significant radiative impact through the clouds they generate. However, general circulation models (GCMs) have trouble representing precipitation and clouds in ETCs, and this might partly explain why current GCMs disagree on to the evolution of these systems in a warming climate. Collectively, the A-train observations of MODIS, CloudSat, CALIPSO, AIRS and AMSR-E have given us a unique perspective on ETCs: over the past 10 years these observations have allowed us to construct a climatology of clouds and precipitation associated with these storms. This has proved very useful for model evaluation as well in studies aimed at improving understanding of moist processes in these dynamically active conditions. Using the A-train observational suite and an objective cyclone and front identification algorithm we have constructed cyclone centric datasets that consist of an observation-based characterization of clouds and precipitation in ETCs and their sensitivity to large scale environments. In this presentation, we will summarize the advances in our knowledge of the climatological properties of cloud and precipitation in ETCs acquired with this unique dataset. In particular, we will present what we have learned about southern ocean ETCs, for which the A-train observations have filled a gap in this data sparse region. In addition, CloudSat and CALIPSO have for the first time provided information on the vertical distribution of clouds in ETCs and across warm and cold fronts. We will also discuss how these observations have helped identify key areas for improvement in moist processes in recent GCMs. Recently, we have begun to explore the interaction between aerosol and cloud cover in ETCs using MODIS, CloudSat and CALIPSO. We will show how aerosols are climatologically distributed within northern hemisphere ETCs, and how this relates to cloud cover.

clouds↗

DOE OSTI2024

Photovoltaic Analysis and Response Support (PARS) Platform for Solar Situational Awareness and Resiliency Services

The project's primary objective is to develop a digital-twin based Photovoltaic (PV) Analysis and Response Support (PARS) platform, which aims to provide real-time situational awareness and optimal response plans. This platform is designed to enhance the performance of hybrid PV systems, making them competitive with or even superior to conventional generation resources. The PARS platform enabled the project team to develop and evaluate an extensive suite of grid support functionalities for the hybrid PV systems to enhance grid performance, across key areas including visibility, dispatchability, security, resilience, and reliability. Given the global push toward achieving 100% clean energy by 2035, there is a significant increase in the integration of inverter-based resources (IBRs) throughout the energy grid. Effectively managing the inherent variability and uncertainty associated with IBRs is crucial for ensuring cost-effectiveness, reliability, and security in both the main grid and islanded microgrids. Constrained to a limited array of IEEE test systems or standard feeder models, traditional IBR modeling struggles to assimilate new field data, accurately reflect system dynamics, and adapt to the evolving energy landscape. In our project, we embraced a Digital Twin (DT) strategy for crafting the PARS platform. A digital twin acts as a precise virtual counterpart of a physical system, built on historical data and continuously honed with real-time insights. This enables the high-fidelity DT to accurately mirror current system operations and forecast future scenarios. Consequently, the PARS platform becomes an ideal environment for testing and refining monitoring, control, power, and energy management algorithms designed to boost hybrid PV system performance. The defining feature of the PARS platform, distinguishing it from other advanced simulation tools, is its exceptional adaptability. This is achieved by employing actual network topologies and utilizing real-time field data for fine-tuning and calibration, ensuring a close emulation of real-world conditions. The project deliverables include: 1) High-fidelity IBR models and tools for real-time parameterization, utilizing real-time field measurements to refine IBR models for enhanced accuracy and performance; 2) Grid-forming and Grid-following capabilities to deliver resilience services, including blackstart, voltage and frequency support, cold-load pick-up, power reserves, and three-phase load balancing across grid-connected and microgrid settings; 3) Machine learning-based forecasting tools and methods for generating synthetic data and topologies, creating diverse and realistic simulation environments for evaluating varied operational scenarios; 4) Advanced microgrid power and energy management algorithms for optimizing the integration and operation of PV, storage, and demand response resources within both feeder and community scales. The power grid data sets are provided by four utility companies in North Carolina and the New York Power Administration. Acting as industry advisors, our industry partners communicated stakeholder needs and regulatory standards to the research teams, aiding technology transfer by incorporating the developed methodologies into their daily operations. This collaboration ensures that the PARS platform, functioning as a power system digital twin, enhances our understanding of IBR dynamic behaviors and enables the development and evaluation of IBR control functions that match or exceed the capabilities of conventional synchronous generators.

14 SOLAR ENERGY↗

DOE OSTI2023

A unified understanding of minimum lattice thermal conductivity

Here, we propose a first-principles model of minimum lattice thermal conductivity ($κ^{min}_L$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of $κ^{min}_L$ in crystals in the high-temperature limit: The isotropically averaged $κ^{min}_L$ is independent of structural complexity and bounded within a range from ~0.1 to ~2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, $κ^{min}_L$ is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated $κ^{min}_L$ in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill–Watson–Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κ L . Our work offers a unified understanding of $κ^{min}_L$, which can guide the rational engineering of materials to achieve .

42 ENGINEERING↗

DOE OSTI2024

Physics-Guided Machine Learning (PGML) for Improved Aerostructure Manufacturing

The Physics-Guided Machine Learning (PGML) for Improved Aerostructure Manufacturing project objective is to automatically tune machining parameter predictions from physics-based models using process data and Bayesian machine learning. The intent is to enable a step change in aerospace manufacturing by combining machine learning, physics-based process models, and sensors/data in a comprehensive digital environment that simultaneously considers the computer numerically controlled (CNC) machining center capabilities, the workpiece material and geometry, and the workpiece support (fixturing). The project hypothesis is that this combination will enable improved performance in machining operations.

42 ENGINEERING↗

DOE OSTI2025

Dataset, Code, and Models for Training Deep Learning Potentials for Low Temperature Plasma-Surface Interactions

This repository contains datasets, training scripts, and finished models, and test simulations used in the development of DeepREBO— a machine-learned interatomic potential trained to emulate the REBO2 empirical potential. The data was generated to study deep potential development for simulations of plasma-surface interactions. It uses an active learning framework, starting from a minimal dataset and iteratively expanding it. Included are those generated datasets, the trained models, and simulations used to evaluate the performance of the training process. This resource supports reproducibility and provides a reference framework for training deep potentials in plasma-surface interaction studies.

active learning↗

DOE OSTI2022

Physics-constrained deep learning of nonlinear normal modes of spatiotemporal fluid flow dynamics

In this study, we present a physics-constrained deep learning method to discover and visualize from data the invariant nonlinear normal modes (NNMs) which contain the spatiotemporal dynamics of the fluid flow potentially containing strong nonlinearity. Specifically, we develop a NNM-physics-constrained convolutional autoencoder (NNM-CNN-AE) integrated with a multi-temporal-step dynamics prediction block to learn the nonlinear modal transformation, the NNMs containing the spatiotemporal dynamics of the flow, and reduced-order reconstruction and long-time future-state prediction of the flow fields, simultaneously. In test cases, we apply the developed method to analyze different flow regimes past a cylinder, including laminar flows with low Reynolds number in transient and steady states (RD = 100) and high Reynolds number flow (RD = 1000), respectively. The results indicate that the identified NNMs are able to reveal the nonlinear spatiotemporal dynamics of these flows, and the NNMs-based reduced-order modeling consistently achieves better accuracy with orders of magnitudes smaller errors in construction and prediction of the nonlinear velocity and vorticity fields, compared to the linear proper orthogonal decomposition (POD) method and the Koopman-constrained-CNN-AE using the same number or dimension of modes. We perform an analysis of the modal energy distribution of NNMs and find that compared to POD modes, the few fundamental NNMs capture a very high level of total energy of the flow, which is advantageous for reduced-order modeling and representation of the complex flows. Finally, we discuss the potentials and limitations of the presented method.

Mechanics↗

DOE OSTI2020

Improving qubit readout with hidden Markov models

We demonstrate the application of pattern recognition algorithms via hidden Markov models (HMM) for qubit readout. This scheme provides a state-path trajectory approach capable of detecting qubit-state transitions and makes for a robust classification scheme with higher starting-state assignment fidelity than when compared to a multivariate Gaussian or a support vector machine scheme. Therefore, the method also eliminates the qubit-dependent readout time optimization requirement in current schemes. Using a HMM state discriminator we estimate fidelities reaching the ideal limit. Unsupervised learning gives access to transition matrix, priors, and IQ distributions, providing a toolbox for studying qubit-state dynamics during strong projective readout.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗