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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Implementation and (Inverse Modified) Error Analysis for Implicitly Templated ODE-Nets

We focus on learning unknown dynamics from data using ODE-nets templated on implicit numerical initial value problem solvers. First, we perform inverse modified error analysis of the ODE-nets using unrolled implicit schemes for ease of interpretation. It is shown that training an ODE-net using an unrolled implicit scheme returns a close approximation of an inverse modified differential equation (IMDE). In addition, we establish a theoretical basis for hyperparameter selection when training such ODE-nets, whereas current strategies usually treat numerical integration of ODE-nets as a black box. We thus formulate an adaptive algorithm which monitors the level of error and adapts the number of (unrolled) implicit solution iterations during the training process, so that the error of the unrolled approximation is less than the current learning loss. This helps accelerate training while maintaining accuracy. Several numerical experiments are performed to demonstrate the advantages of the proposed algorithm compared to nonadaptive unrollings and validate the theoretical analysis. Here, we also note that this approach naturally allows for incorporating partially known physical terms in the equations, giving rise to what is termed “gray box” identification.

ODE-nets↗
DOE OSTI2025

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗
DOE OSTI2026

Origin of Metal-Insulator Transition in Rare-Earth Nickelates

Rare-earth nickelates RNiO3 (R=rare-earth element) undergo coupled structural, metal-insulator, and magnetic changes as temperature is lowered. Because the metal-insulator transition often occurs together with a symmetry-lowering distortion, it is commonly viewed as lattice driven. Here we use QSGW calculations to separate the roles of spin and structure. In the high-symmetry Pbnm phase, imposing spin disproportionation already starts to open an electronic gap, although the undistorted lattice cannot stabilize a full insulating state in both spin channels. In the low-symmetry P21/n phase, removing the spin disproportionation destroys the insulating solution even though the bond disproportionation remains. These tests show that spin disproportionation is the primary electronic driver of gap formation, while structural disproportionation acts as the enabler that allows the inequivalent Ni states to become spatially separated and fully insulating. As an explicit finite-temperature example, machine-learned molecular dynamics for NdNiO3 at 220 K shows that a nominally high-symmetry Pbnm structure dynamically samples local Ni-O bond disproportionation, while retaining Pbnm symmetry on average. This illustrates a general structural channel by which thermal fluctuations in the high-symmetry phase can help stabilize locally spin-disproportionated states.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

A Dynamic PCA and Machine Learning Tool for Automated Identification of Solar Wind Disturbances Impacting Earth’s Magnetosphere

Earth’s magnetosphere is continuously impacted by solar wind and interplanetary magnetic field (IMF) disturbances, such as shocks, discontinuities, magnetic clouds and more. Understanding how such disturbances propagate from the Sun and what is their impact on the different magnetospheric domains is key to understanding and forecasting energy transfer from the solar wind to Earth. The large number of overlapping solar wind and magnetospheric missions carrying magnetometers and the recent advances in communications and data storage technologies have enabled an unprecedented quantity of high-fidelity magnetic field data captured by in-situ spacecraft to be available at the click of a button. However, this massive quantity of available data can prove unwieldy for researchers, limiting the identification of interesting phenomena and disturbances to a relatively small percentage of the total dataset. Several techniques have been previously developed for automated identification of specific types of magnetic anomalies, but these methods are typically mission-specific and can be difficult to generalize. We present initial results for a generic method of automated anomaly detection in magnetic field measurements based on dimensionality reduction and unsupervised clustering via machine learning. The benefit of our technique is its high degree of generalizability and flexibility which make it a most useful data survey tool for a wide range of magnetic field datasets. This method can also be applied simultaneously to other observed time-series properties like plasma density, pressure, and velocity for more accurate event identification. Additionally, the application of this method to data captured by multiple spacecraft enables the simultaneous identification of disturbances and the determination of their propagation characteristics. Initial evaluation of this technique has been performed using data from Magnetospheric MultiScale (MMS) and THEMIS-ARTEMIS missions, providing a testbed scenario for the future Heliophysics Environmental and Radiation Measurement Experiment Suite (HERMES) platform instruments that will measure solar wind and IMF properties from lunar orbit onboard the Gateway station.

Miguel Martinez-Ledesma↗
NASA NTRSDate not supplied

A Dynamic PCA and Machine Learning Tool for Automated Identification of Solar Wind Disturbances Impacting Earth’s Magnetosphere

Earth’s magnetosphere is continuously impacted by solar wind and interplanetary magnetic field (IMF) disturbances, such as shocks, discontinuities, magnetic clouds and more. Understanding how such disturbances propagate from the Sun and what is their impact on the different magnetospheric domains is key to understanding and forecasting energy transfer from the solar wind to Earth. The large number of overlapping solar wind and magnetospheric missions carrying magnetometers and the recent advances in communications and data storage technologies have enabled an unprecedented quantity of high-fidelity magnetic field data captured by in-situ spacecraft to be available at the click of a button. However, this massive quantity of available data can prove unwieldy for researchers, limiting the identification of interesting phenomena and disturbances to a relatively small percentage of the total dataset. Several techniques have been previously developed for automated identification of specific types of magnetic anomalies, but these methods are typically mission-specific and can be difficult to generalize. We present initial results for a generic method of automated anomaly detection in magnetic field measurements based on dimensionality reduction and unsupervised clustering via machine learning. The benefit of our technique is its high degree of generalizability and flexibility which make it a most useful data survey tool for a wide range of magnetic field datasets. This method can also be applied simultaneously to other observed time-series properties like plasma density, pressure, and velocity for more accurate event identification. Additionally, the application of this method to data captured by multiple spacecraft enables the simultaneous identification of disturbances and the determination of their propagation characteristics. Initial evaluation of this technique has been performed using data from Magnetospheric MultiScale (MMS) and THEMIS-ARTEMIS missions, providing a testbed scenario for the future Heliophysics Environmental and Radiation Measurement Experiment Suite (HERMES) platform instruments that will measure solar wind and IMF properties from lunar orbit onboard the Gateway station.

Miguel Martinez-Ledesma↗
NASA NTRS2018

Laser Tracker Utilization Methodology in Measuring Truth Trajectories for INS Testing on 6 Degree of Freedom Table at the Marshall Space Flight Center's Contact Dynamics Simulation Laboratory with Lessons Learned

When performing Inertial Navigation System (INS) testing at the Marshall Space Flight Center's (MSFC) Contact Dynamics Simulation Laboratory (CDSL) early in 2017, a Leica Geosystems AT901 Laser Tracker system (LLT) measured the twist & sway trajectories as generated by the 6 Degree Of Freedom (6DOF) Table in the CDSL. These LLT measured trajectories were used in the INS software model validation effort. Several challenges were identified and overcome during the preparation for the INS testing, as well as numerous lessons learned. These challenges included determining the position and attitude of the LLT with respect to an INS-shared coordinate frame using surveyed monument locations in the CDSL and the accompanying mathematical transformation, accurately measuring the spatial relationship between the INS and a 6DOF tracking probe due to lack of INS visibility from the LLT location, obtaining the data from the LLT during a test, determining how to process the results for comparison with INS data in time and frequency domains, and using a sensitivity analysis of the results to verify the quality of the results. While many of these challenges were identified and overcome before or during testing, a significant lesson on test set-up was not learned until later in the data analysis process. It was found that a combination of trajectory-dependent gimbal locking and environmental noise introduced non-negligible noise in the angular measurements of the LLT that spanned the evaluated frequency spectrum. The lessons learned in this experiment may be useful for others performing INS testing in similar testing facilities.

Leggett, Jared O.↗
DOE OSTI2024

Machine Learning-Driven Quantification of CO2 Plume Dynamics at Illinois Basin Decatur Project Sites Using Microseismic Data

This study utilizes machine learning to quantify CO2 plume extents by analyzing microseismic data from the Illinois Basin Decatur Project (IBDP). Leveraging a unique dataset of well logs, microseismic records, and CO2 injection metrics, this work aims to predict the temporal evolution of subsurface CO2 saturation plumes. The findings illustrate that machine learning can predict plume dynamics, revealing vertical clustering of microseismic events over distinct time periods within certain proximities to the injection well, consistent with an invasion percolation model. The buoyant CO2 plume partially trapped within sandstone intervals periodically breaches localized barriers or baffles, which act as leaky seals and impede vertical migration until buoyancy overcomes gravity and capillary forces, leading to breakthroughs along vertical zones of weakness. Between different unsupervised clustering techniques, K-Means and DBSCAN were applied and analyzed in detail, where K-means outperformed DBSCAN in this specific study by indicating the combination of the highest Silhouette Score and the lowest Davies–Bouldin Index. The predictive capability of machine learning models in quantifying CO2 saturation plume extension is significant for real-time monitoring and management of CO2 sequestration sites. The models exhibit high accuracy, validated against physical models and injection data from the IBDP, reinforcing the viability of CO2 geological sequestration as a climate change mitigation strategy and enhancing advanced tools for safe management of these operations.

Iyegbekedo, Ikponmwosa↗
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↗
NASA NTRS2022

L1 Adaptive Control with Switched Reference Models: Application to Learn-to-Fly

Learn-to-Fly (L2F) is a new framework that aims to replace the traditional iterative development paradigm for aerial vehicles with a combination of real-time aerodynamic modeling, guidance, and learning control. To ensure safe learning of the vehicle dynamics on the fly, this paper presents an L1 adaptive control (L1AC) based scheme, which actively estimates and compensates for the discrepancy between the intermediately learned dynamics and the actual dynamics. First, to incorporate the periodic update of the learned model within the L2F framework, this paper extends the L1AC architecture to handle a switched reference system subject to unknown time-varying parameters and disturbances. The paper also includes analysis of both transient and steady-state performance of the L1AC architecture in the presence of non-zero initialization error for the state predictor. Second, the paper presents how the proposed L1AC scheme is integrated into the L2F framework, including its interaction with the baseline controller and the real-time modeling module. Finally, flight tests on an unmanned aerial vehicle (UAV) validate the efficacy of the proposed control and learning scheme.

Steven Snyder↗
DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗
NASA NTRS1988

A dynamic case-based planning system for space station application

We are currently investigating the use of a case-based reasoning approach to develop a dynamic planning system. The dynamic planning system (DPS) is designed to perform resource management, i.e., to efficiently schedule tasks both with and without failed components. This approach deviates from related work on scheduling and on planning in AI in several aspects. In particular, an attempt is made to equip the planner with an ability to cope with a changing environment by dynamic replanning, to handle resource constraints and feedback, and to achieve some robustness and autonomy through plan learning by dynamic memory techniques. We briefly describe the proposed architecture of DPS and its four major components: the PLANNER, the plan EXECUTOR, the dynamic REPLANNER, and the plan EVALUATOR. The planner, which is implemented in Smalltalk, is being evaluated for use in connection with the Space Station Mobile Service System (MSS).

Oppacher, F.↗
DOE OSTI2024

Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces

This chapter has described how ML has enabled quantitative analysis of HS-AFM data to discover the physical phenomena governing protein dynamics and ordering at solid-liquid interfaces. The research detailed in this chapter modeled the rotation models of protein nanorods, the discovery of which would otherwise not be possible. By tracking the trajectories of individual protein rods from frame to frame, it was possible to model Brownian type motion and behaviors and Levy-flight dynamics that had not previously been shown. We also described the application of the Python package AtomAI, which has been developed specifically to analyze and extract physical phenomena, providing exemplar code for training an ensemble of deep neural networks to produce the semantic segmentation of AFM data and functions for encoding and decoding local environments. We last described a combinatorial approach to analyze very noisy data with a densely covered substrate where the emergence of order for the protein liquid crystals could be elucidated. By combining the methods from Case 1 and 2, it was possible to obtain the center of mass and angle for each rod in the images and track the assembly of the rods over time into a 2D liquid crystal array on the surface of mica.

protein dynamics, solid-liquid interfaces, atomic ↗
DOE OSTI2026

Domain-wall-mediated polarization switching in ferroelectric AlScN: Strain relief and field-dependent dynamics

While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field (𝐸 𝑐 ) for polarization switching. Unraveling the atomistic switching dynamics is therefore critical for tailoring 𝐸 𝑐 . Here, in this study, we combine density functional theory and machine-learning molecular dynamics to elucidate the polarization switching mechanisms in AlScN over various Sc concentrations and applied electric fields. We find that excessive lattice strain strictly prohibits collective polarization switching, but the preexisting domain walls relieve strain and lead to a distinct switching dynamics—dictating a field-dependent switching mechanism. At low electric fields, switching occurs via gradual domain-wall propagation consistent with the Kolmogorov-Avrami-Ishibashi model. In contrast, high fields stimulate additional nucleation, driving a rapid, homogeneous reversal process described by the simultaneous nonlinear nucleation and growth model. These findings highlight the critical role of domain-wall dynamics and suggest domain engineering as a viable strategy to tailor coercive fields in AlScN and related ferroelectrics.

36 MATERIALS SCIENCE↗