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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗
DOE OSTI2025

Generative learning for slow manifolds and bifurcation diagrams

In dynamical systems characterized by separation of time scales, the approximation of so called “slow manifolds”, on which the long term dynamics lie, is a useful step for model reduction. Initializing on such slow manifolds is a useful step in modeling, since it circumvents fast transients, and is crucial in multiscale algorithms (like the equation-free approach) alternating between fine scale (fast) and coarser scale (slow) simulations. In a similar spirit, when one studies the infinite time dynamics of systems depending on parameters, the system attractors (e.g., its steady states) lie on bifurcation diagrams (curves for one-parameter continuation, and more generally, on manifolds in state parameter space. Sampling these manifolds gives us representative attractors (here, steady states of ODEs or PDEs) at different parameter values. Algorithms for the systematic construction of these manifolds (slow manifolds, bifurcation diagrams) are required parts of the “traditional” numerical nonlinear dynamics toolkit. In more recent years, as the field of Machine Learning develops, conditional score-based generative models (cSGMs) have been demonstrated to exhibit remarkable capabilities in generating plausible data from target distributions that are conditioned on some given label. It is tempting to exploit such generative models to produce samples of data distributions (points on a slow manifold, steady states on a bifurcation surface) conditioned on (consistent with) some quantity of interest (QoI, observable). In this work, we present a framework for using cSGMs to quickly (a) initialize on a low-dimensional (reduced-order) slow manifold of a multi-time-scale system consistent with desired value(s) of a QoI (a “label”) on the manifold, and (b) approximate steady states in a bifurcation diagram consistent with a (new, out-of-sample) parameter value. This conditional sampling can help uncover the geometry of the reduced slow-manifold and/or approximately “fill in” missing segments of steady states in a bifurcation diagram. Finally, the quantity of interest, which determines how the sampling is conditioned, is either known a priori or identified using manifold learning-based dimensionality reduction techniques applied to the training data.

Dynamical systems↗
NASA NTRS2003

Nonlinear Dynamics of the Superfluid Transition: What may We learn on orbit?

Linear response (specifically, Fourier's Law) in He-4 has been observed to fail in heat flow experiments near the superfluid transition. A detailed analysis of the data suggests that the hydrostatic pressure gradient across the helium column limits the divergence of the correlation length in our earth-based experiments. This is consistent with other observations, such as the surprising lack of mutual friction and hysteresis near the superfluid transition, and a 'rounding' of the transition that appears to be independent of heat flux in the low heat flux limit. I will discuss these unusual results from earth-based measurements, and will show predictions for the very different results that may result when we make our measurements on orbit as part of the M1 Mission of the Low- Temperature, Microgravity Physics Facility. This work has been funded by the Fundamental Physics Discipline within the Physical Sciences Research Office of NASA, and is conducted by the DYNAMX (UNM) and CQ (Caltech) Groups, with assistance from the Low Temperature Science and Quantum Sensors Group at JPL.

Duncan, Rob↗
DOE OSTI2025

Kinetic Deep Learning v0.1

Here, we present a method that uses protein levels to predict times series of metabolite concentrations. Understanding this type of pathway dynamics is important in order to predict the behavior of the pathway and, more pragmatically, to be able to design biological systems (such as strains bioengineered to produce chemical products) reliably. Typically, for this purpose, kinetic models consisting of differential equations based on the Michaelis-Menten dynamics have been used in the past. However, these methods can rarely produce good fits to measured data time series. Possibly, this happens because the kinetic constants are unknown or are different from the ones measured in vivo, or perhaps because Michaelis-Menten dynamics is not a satisfactory description. In order to improve the predictive nature of these kinetic models we have eliminated the Michaelis-Menten description of pathway dynamics and we have substituted it by algorithms that automatically learn these dynamics from previously obtained metabolomics and proteomics data using machine learning approaches. Specifically, kinetic deep learning uses deep learning to map proteomics time series to metabolite concentration time series, instead of learning the first metabolite derivative and integrating in (as in the first version of kinetic learning). This approach is shown to provide good to excellent results with a data set specifically collected for this purpose.

Garcia Martin, Hector [Joint BioEnergy Institute (↗
DOE OSTI2026

Knowledge-guided graph machine learning for spatially distributed prediction of daily discharge and nitrogen export dynamics

Spatially distributed prediction of streamflow and nitrogen export dynamics is essential for precision management of agricultural watersheds. While temporal deep learning models such as Long Short-Term Memory (LSTM) have shown strong performance at basin scales, their ability to generalize spatially is limited by insufficient representation of spatial dependencies and flow paths, particularly under data-scarce conditions. To address this gap, we propose HydroGraphNet, a knowledge-guided graph machine learning framework that integrates process-based knowledge and explicit spatial learning into temporal modeling. This framework incorporates directed graph topology to encode watershed connectivity and upstream inflows, with mass balance constraints to improve physical consistency. To enhance generalization in sparsely monitored regions, HydroGraphNet is pretrained on synthetic data generated by the SWAT+ (Soil and Water Assessment Tool Plus) model. We evaluated HydroGraphNet in the Upper Sangamon River Basin (44 HUC-12 subwatersheds, 2001–2020) against two LSTM baselines: a lumped basin-level model and a distributed variant. When benchmarked on SWAT+ simulations in pretraining, HydroGraphNet improved test NSEs by 8.9% (discharge) and 13.7% (NO₃–N load) in temporal extrapolation, and by 27.1% and 34.7% in spatial extrapolation, relative to the Lumped LSTM baseline. After fine-tuning with USGS monitoring data, the model achieved mean test NSE (KGE) scores of 0.768 (0.861) for discharge and 0.626 (0.664) for NO₃–N load, substantially outperforming baselines. Attribution analysis further highlighted the importance of upstream inflow representation and graph-based spatial learning in capturing cross-subwatershed dependencies. The model also reproduced seasonal hydrological and biogeochemical patterns consistent with known processes, demonstrating its robustness and process fidelity for spatially distributed prediction. Altogether, HydroGraphNet advances the integration of physical knowledge and spatially explicit learning in hydrological modeling, offering a generalizable framework for distributed modeling to support spatially targeted water quality management in data-scarce watersheds.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

DeepONet-Assisted Optimization of Surface Topography for Transition Delay in A Mach 4.5 Boundary Layer

We use deep learning, an ensemble variationaltechnique (EnVar), and direct numerical simulations(DNS) to design an optimal topography for a two-dimensional roughness element that delays the on-set of laminar-turbulent transition in a Mach 4.5 flat-plate boundary layer. Deep operator networks (Deep-ONets), which have the known ability to learn com-plex nonlinear operators within dynamical systems,are used for machine learning. For the baseline config-uration of a smooth flat plate, the second-mode wavesat the DNS inflow cause a quick nonlinear breakdownof the high-speed boundary layer within the computa-tional domain. Results reported in the present studyvalidate the ability of DeepONets to model the tran-sition delay via a given topography of the roughnesselement. The computing cost to optimize the rough-ness element for minimal skin-friction drag is substan-tially lowered by the DeepONets-based reduced-ordermodel. In comparison to the baseline method of EnVaroptimization based on DNS alone, the DeepONets-based EnVar optimizer is able to delay transition pastthe outflow boundary of the computational domainwhile utilizing almost 5–6 times fewer DNS.

Machine Learning↗
NASA NTRS1990

Application of adjoint operators to neural learning

A technique for the efficient analytical computation of such parameters of the neural architecture as synaptic weights and neural gain is presented as a single solution of a set of adjoint equations. The learning model discussed concentrates on the adiabatic approximation only. A problem of interest is represented by a system of N coupled equations, and then adjoint operators are introduced. A neural network is formalized as an adaptive dynamical system whose temporal evolution is governed by a set of coupled nonlinear differential equations. An approach based on the minimization of a constrained neuromorphic energylike function is applied, and the complete learning dynamics are obtained as a result of the calculations.

Barhen, J.↗
DOE OSTI2025

Influence of initial conditions on data-driven model identification and information entropy for ideal mhd problems

Data-driven methods of model identification are able to discern governing dynamics of a system from data. Such methods are well suited to help us learn about systems with unpredictable evolution or systems with ambiguous governing dynamics given our current understanding. Many plasma problems of interest fall into these categories as there are a wide range of models that exist, however each model is only useful in a certain regime and often limited by computational complexity. To ensure data-driven methods align with theory, they must be consistent and predictable when acting on data whose governing dynamics are known. Weak Sparse Identification of Nonlinear Dynamics (WSINDy) is a recently developed data-driven method that has shown promise in learning governing dynamics from data with high noise levels [1]. This work examines how WSINDy acts on ideal MHD test problems as the initial conditions are varied and specifies limiting requirements for successful equation identification. Furthermore, it is hard to recover the governing dynamics from data that emphasize a single dominant behavior. In these low information cases, Shannon information entropy is able to pick up on the redundancies in the data that affect recoverability.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2018

Stirling Convertor Controller Development at NASA Glenn Research Center

For nearly two decades, NASA Glenn Research Center (GRC) has been supporting the development of Radioisotope Power Systems (RPS). NASA desires higher conversion efficiency RPS options that are reliable and robust with long life design. Dynamic conversion, such as Stirling and Brayton, offer the potential for higher conversion efficiencies than current RPS but have yet to be demonstrated in a flight application. The RPS program sent out a solicitation to investigate options for dynamic conversion technologies. As a result of this solicitation, four dynamic power convertor (DPC) technologies were selected for design and three are proceeding to the fabrication phase of prototype dynamic convertors. One lesson learned from the Advanced Stirling Radioisotope Generator (ASRG) project is that controller development should be coordinated with the development of a dynamic convertor. As a result of this, NASA GRC has been utilizing hardware from past Stirling convertor projects including that of the ASRG to support controller development for the DPC's. NASA GRC has developed a strong knowledge base on both analog and digital Stirling dynamic power convertor controllers and will continue to expand and apply that knowledge to the DPC's. Over the past 15 years, controllers were developed at GRC, at Lockheed Martin (LM) and by the Johns Hopkins University/Applied Physics Laboratory (JHU/APL). Various generations of the controllers have been developed as lessons were learned through various component and system level tests. Some of the tests performed were fault tolerance, flight acceptance vibration, electromagnetic interference (EMI), spacecraft integration, and extended operation. The fault tolerance test characterized the controller's ability to handle various fault conditions, including high or low bus power consumptions, total open load or short circuit, and replacing a failed controller card while the backup maintains control of the Stirling convertor. The vibration test confirms the controller's ability to control an ASC during launch. The EMI test characterized the AC and DC magnetic and electric fields emitted by the single ASC and if the controller has an impact on the radiated EMI. Spacecraft integration testing in the Radioisotope Power Systems System Integration Laboratory (RSIL) provided insight into the electrical interactions between the representative RPS, its associated control schemes, and realistic electric system loads. The extended operation test allows data to be collected over a period of thousands of hours to obtain long term performance data of the system. This paper describes the history of controller development at NASA GRC, tests performed on these controllers, and lessons learned.

Dugala, Gina M.↗
DOE OSTI2025

Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling

Methane activation on stepped Ni(511) surfaces involves the rearrangement of surface atoms as the chemical reaction proceeds. This process is particularly sensitive to temperature. Using machine-learned interatomic potentials (MLIPs) coupled with enhanced sampling techniques, we investigate the activation of methane under realistic operando conditions. Our analysis reveals that methane dissociation occurs predominantly at step-edge nickel atoms. As CH x (where x = 3 or 4) species bind to additional surface nickel atoms, their reduced mobility leads to entropic penalties that suppress certain configurations and transition states. This is reflected in the underlying free energy surfaces, where configurations such as methyl binding to hollow sites and activation routes involving two nickel atoms become unfavorable as temperature increases. At elevated temperatures, methane activation extends from step-edge sites to terrace regions because of reduced free-energy barriers and enhanced surface dynamics. By decomposing the free-energy into enthalpic and entropic contributions, we uncover temperature-dependent shifts in the preferences of methane for the relevant active sites and arrive at a detailed molecular picture of methane activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Stirling Convertor Controller Development at NASA Glenn Research Center

Over the past decade, NASA Glenn Research Center (GRC) has been supporting the development of Radioisotope Power Systems (RPS). NASA desires higher conversion efficiency RPS options that are reliable and robust with long life design. Dynamic conversion, such as Stirling and Brayton, offer the potential for higher conversion efficiencies but have yet to be demonstrated in a flight application. The RPS program sent out a solicitation to investigate options for dynamic conversion technologies. As a result of this solicitation, four dynamic power convertor (DPC) technologies were selected for design and fabrication of a prototype dynamic convertor. One lesson learned from the Advanced Stirling Radioisotope Generator (ASRG) project is that controller development should start early in the development of a dynamic convertor. As a result of this, NASA GRC has been utilizing hardware from past Stirling convertor projects including that of the ASRG to support controller development for the DPC's. NASA GRC has developed a strong knowledge base on both analog and digital Stirling dynamic power convertor controllers and will continue to expand and apply that knowledge to the four DPC's. Over the past 15 years, controllers were developed in-house at GRC, at Lockheed Martin Coherent Technologies (LMCT) and by the Johns Hopkins University/Applied Physics Laboratory (JHU/APL). Various generations of the controllers, have been developed as lessons were learned through various component and system level tests. Some of the tests performed were fault tolerance, qualification vibration level, electromagnetic interference, Radioisotope Power System Systems Integration (RSIL) tests, and extended operation. The fault tolerance test characterized the controller's ability to handle various fault conditions, including high or low bus power consumptions, total open load or short circuit, and replacing a failed controller card while the backup maintains control of the ASC. The vibration test confirms the controller's ability to control an ASC during launch. The EMI test characterized the AC and DC magnetic and electric fields emitted by the single ASC and if the controller has an impact on the radiated EMI. RSIL testing provided insight into the electrical interactions between the representative RPS, its associated control schemes, and realistic electric system loads. The extended operation test allows data to be collected over a period of thousands of hours to obtain long term performance data of the system. This paper describes the history of controller development at NASA GRC, tests performed on these controllers, and lessons learned.

Dugala, Gina M.↗
NASA NTRS2018

Stirling Convertor Controller Development at NASA Glenn Research Center

For nearly two decades, NASA Glenn Research Center has been supporting the development of radioisotope power systems (RPS). NASA desires higher conversion efficiency RPS options that are reliable and robust with long-life design. Dynamic conversion, such as Stirling and Brayton, offer the potential for higher conversion efficiencies than current RPS but have yet to be demonstrated in a flight application. The RPS program sent out a solicitation to investigate options for dynamic conversion technologies. As a result of this solicitation, four dynamic power convertor (DPC) technologies were selected for design and three are proceeding to the fabrication phase of prototype dynamic convertors. One lesson learned from the Advanced Stirling Radioisotope Generator (ASRG) project is that controller development should be coordinated with the development of a dynamic convertor. As a result of this, Glenn has been utilizing hardware from past Stirling convertor projects, including that of the ASRG, to support controller development for the DPCs. Glenn has developed a strong knowledge base on both analog and digital Stirling DPC controllers and will continue to expand and apply that knowledge to the DPCs. Over the past 15 years, controllers were developed at Glenn, at Lockheed Martin (LM), and by the Johns Hopkins University Applied Physics Laboratory (APL). Various generations of the controllers have been developed as lessons were learned through various component- and system-level tests. Some of the tests performed were fault tolerance, flight acceptance vibration, electromagnetic interference (EMI), spacecraft integration, and extended operation. The fault tolerance test characterized the controller’s ability to handle various fault conditions, including high or low bus power consumption, total open load or short circuit, and replacing a failed controller card while the backup maintains control of the Stirling convertor. The vibration test confirms the controller’s ability to control an Advanced Stirling Convertor (ASC) during launch. The EMI test characterized the alternating-current (AC) and direct-current (DC) magnetic and electric fields emitted by the single ASC and if the controller has an impact on the radiated EMI. Spacecraft integration testing in the Radioisotope Power Systems (RPS), System Integration Laboratory (RSIL) provided insight into the electrical interactions between the representative RPS, its associated control schemes, and realistic electric system loads. The extended operation test allows data to be collected over a period of thousands of hours to obtain long-term performance data of the system. This paper describes the history of controller development at Glenn, tests performed on these controllers, and lessons learned.

Dugala, Gina M.↗
DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗
DOE OSTI2026

Non-equilibrium entropy production and information dissipation in a non-Markovian quantum dot

This study measures trajectory-level entropy production and information dissipation in a driven, non-Markovian quantum dot using time-resolved optical dynamics and machine-learning-based analysis. Although not a 2D-material system, it is relevant because it demonstrates quantitative extraction of nonequilibrium dynamics from nanoscale optical fluctuations, which is conceptually connected to the proposed studies of transient charge and spin dynamics at interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

Global Landslide Hazard Assessment for Situational Awareness (LHASA) Version 2: New Activities and Future Plans

A remote sensing-based system has been developed to characterize the potential for rainfall-triggered landslides across the globe in near real-time. The Landslide Hazard Assessment for Situational Awareness (LHASA) model uses a decision tree framework to combine a static susceptibility map derived from information on slope, rock characteristics, forest loss, distance to fault zones and distance to road networks with satellite precipitation estimates from the Global Precipitation Measurement (GPM) mission. Since 2016, the LHASA model has been providing near real-time and retrospective estimates of potential landslide activity. Results of this work are available at https://landslides.nasa.gov. In order to advance LHASA’s capabilities to characterize landslide hazards and impacts dynamically, we have implemented a new approach that leverages machine learning, new parameters, and new inventories. LHASA 2.0 uses the XGBoost machine learning model to bring in dynamic variables as well as additional static variables to better represent landslide hazard globally. Global rainfall forecasts are also being evaluated to provide a 1-3 day forecast of potential landslide activity. Additional factors such as recent seismicity and burned areas are also being considered to represent the preconditioning or changing interactions with subsequent rainfall over affected areas. A series of parameters are being tested within this structure using NASA’s Global Landslide Catalog as well as many other event-based and multi-temporal inventories mapped by the project team or provided by project partners. In addition to estimates of landslide hazard, LHASA Version 2 will incorporate dynamic estimates of exposure including population, roads and infrastructure to highlight the potential impacts that rainfall-triggered landslides. The ultimate goal of LHASA Version 2.0 is to approximate the relative probabilities of landslide hazard and exposure across different space and time scales to inform hazard assessment retrospectively over the past 20 years, in near real-time, and in the future. In addition to the hazard. This presentation will outline the new activities for LHASA Version 2.0 and present some next steps for this system.

Dalia Kirschbaum↗